LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04976 4.04976 4.04976 Created orthogonal box = (0 0 0) to (4.95993 2.86362 135.612) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61324 5.72723 7.0144 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 2 1 32 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) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -384.19034 -384.19034 2024.4934 -95.907789 -95.907789 6265.2959 -384.19034 0 100 -384.60256 -384.60256 -14.475588 18.94248 -63.40452 1.0352764 -384.60256 0 200 -384.60723 -384.60723 3.9518692 1.0216006 6.6338445 4.2001623 -384.60723 0 300 -384.60799 -384.60799 -12.442064 -26.723547 -39.834424 29.231778 -384.60799 0 400 -384.60819 -384.60819 -6.5529908 -0.61972687 -14.570682 -4.4685634 -384.60819 0 500 -384.60822 -384.60822 2.397339 1.2832455 3.9054422 2.0033293 -384.60822 0 600 -384.8308 -384.8308 -27.647879 66.80114 -147.73422 -2.0105616 -384.8308 0 700 -384.87932 -384.87932 -126.49902 -190.4763 -44.966138 -144.05461 -384.87932 0 800 -384.89189 -384.89189 -122.56832 152.86675 37.270288 -557.84201 -384.89189 0 900 -384.90237 -384.90237 -62.546338 -11.217052 -173.94692 -2.4750387 -384.90237 0 1000 -384.9051 -384.9051 -113.87975 -37.011646 -210.55267 -94.074943 -384.9051 0 1100 -384.91131 -384.91131 3.0577063 72.438356 24.431224 -87.696461 -384.91131 0 1200 -384.91195 -384.91195 4.9836612 1.4614364 2.2614946 11.228053 -384.91195 0 1300 -384.91213 -384.91213 -6.8869697 -5.8137755 -6.6839936 -8.1631401 -384.91213 0 1400 -384.91238 -384.91238 -16.49351 -37.260758 1.7440192 -13.963792 -384.91238 0 1500 -384.91246 -384.91246 -0.31271466 3.3327987 0.96897948 -5.2399222 -384.91246 0 1600 -384.91251 -384.91251 0.28896213 1.83418 0.058116751 -1.0254104 -384.91251 0 1700 -384.91257 -384.91257 -3.1627755 2.4707236 -12.803971 0.84492064 -384.91257 0 1800 -384.91259 -384.91259 -0.52085049 1.6235915 -5.7559003 2.5697573 -384.91259 0 1900 -384.9126 -384.9126 -0.83289669 -0.64434819 -0.26272085 -1.591621 -384.9126 0 2000 -384.91261 -384.91261 -0.56319273 -11.276696 10.78122 -1.1941023 -384.91261 0 2100 -384.91262 -384.91262 0.19487931 2.4121738 -1.5840204 -0.24351555 -384.91262 0 2200 -384.91262 -384.91262 -0.99378315 -1.0972681 -0.81172919 -1.0723521 -384.91262 0 2300 -384.91262 -384.91262 -0.54989631 0.12107607 -1.5865992 -0.1841658 -384.91262 0 2400 -384.91262 -384.91262 -0.78558107 -1.2735212 -1.0441103 -0.039111663 -384.91262 0 2500 -384.91263 -384.91263 -0.61645414 -0.47727266 -0.81240547 -0.5596843 -384.91263 0 2600 -384.91263 -384.91263 1.0478329 2.2947475 1.2855548 -0.43680356 -384.91263 0 2700 -384.91263 -384.91263 0.064829018 0.096002324 0.051028926 0.047455804 -384.91263 0 2771 -384.91263 -384.91263 -0.02755543 -0.019561735 -0.037065628 -0.026038928 -384.91263 0 Loop time of 4.70371 on 1 procs for 2771 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.190338177 -384.912625746 -384.912625746 Force two-norm initial, final = 8.11902 7.93193e-05 Force max component initial, final = 7.53214 4.44445e-05 Final line search alpha, max atom move = 1 4.44445e-05 Iterations, force evaluations = 2771 5537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4072 | 3.4072 | 3.4072 | 0.0 | 72.44 Neigh | 0.67684 | 0.67684 | 0.67684 | 0.0 | 14.39 Comm | 0.1786 | 0.1786 | 0.1786 | 0.0 | 3.80 Output | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4404 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19611 ave 19611 max 19611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19611 Ave neighs/atom = 169.06 Neighbor list builds = 985 Dangerous builds = 618 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2771 -384.17927 -384.17927 2033.3539 1375.0226 -1533.2676 6258.3068 -384.17927 0 2800 -384.56589 -384.56589 195.10225 337.55329 177.2818 70.471663 -384.56589 0 2900 -384.78548 -384.78548 184.54742 -341.01357 416.68022 477.97561 -384.78548 0 3000 -384.88413 -384.88413 -558.49462 -356.0755 -323.46559 -995.94277 -384.88413 0 3100 -384.90073 -384.90073 -28.308765 -35.761224 -134.76787 85.602795 -384.90073 0 3200 -384.9056 -384.9056 78.281618 73.157762 58.168728 103.51836 -384.9056 0 3300 -384.90709 -384.90709 -36.446991 -75.51413 -36.319329 2.492485 -384.90709 0 3400 -384.90738 -384.90738 -0.43280639 -3.5491862 5.3461916 -3.0954245 -384.90738 0 3500 -384.90759 -384.90759 3.6569518 4.8331242 -3.0483237 9.186055 -384.90759 0 3600 -384.90789 -384.90789 -4.7540087 -4.904438 -12.327879 2.9702907 -384.90789 0 3700 -384.90802 -384.90802 -1.1285573 -2.0602181 -0.49055964 -0.83489405 -384.90802 0 3800 -384.90805 -384.90805 0.25605351 0.13840438 0.23214809 0.39760806 -384.90805 0 3900 -384.90808 -384.90808 0.54286545 -2.5026038 4.2352221 -0.104022 -384.90808 0 4000 -384.90811 -384.90811 -2.6594234 -2.8317436 0.014528524 -5.1610552 -384.90811 0 4100 -384.90812 -384.90812 -0.032360617 0.016169544 -0.19320856 0.079957168 -384.90812 0 4200 -384.90812 -384.90812 0.32100163 0.36657442 0.28607382 0.31035665 -384.90812 0 4300 -384.90812 -384.90812 0.40707122 0.21183017 0.41773365 0.59164984 -384.90812 0 4400 -384.90812 -384.90812 -0.03594633 -0.12596407 -0.10210943 0.12023451 -384.90812 0 4500 -384.90812 -384.90812 -0.15225177 -0.11473663 -0.07862041 -0.26339828 -384.90812 0 4600 -384.90812 -384.90812 -0.11200207 -0.099868174 -0.10616548 -0.12997255 -384.90812 0 4700 -384.90812 -384.90812 -0.039016742 -0.055241137 -0.029044739 -0.032764351 -384.90812 0 4800 -384.90812 -384.90812 -0.012033208 -0.035598446 0.0076298781 -0.0081310562 -384.90812 0 4897 -384.90812 -384.90812 0.0037778254 -0.0073481329 0.017287743 0.0013938664 -384.90812 0 Loop time of 3.37663 on 1 procs for 2126 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.179274732 -384.908121108 -384.908121108 Force two-norm initial, final = 8.46163 3.04239e-05 Force max component initial, final = 7.52408 2.08427e-05 Final line search alpha, max atom move = 1 2.08427e-05 Iterations, force evaluations = 2126 4248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6676 | 2.6676 | 2.6676 | 0.0 | 79.00 Neigh | 0.39494 | 0.39494 | 0.39494 | 0.0 | 11.70 Comm | 0.083417 | 0.083417 | 0.083417 | 0.0 | 2.47 Output | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2303 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 591 Dangerous builds = 345 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4897 -384.90812 -384.90812 0.0037778254 -0.0073481329 0.017287743 0.0013938664 -384.90812 0 4900 -384.90812 -384.90812 -0.00022973043 0.042480453 0.021033614 -0.064203258 -384.90812 0 4970 -384.90812 -384.90812 -1.9964854e-05 -7.4794085e-05 3.4278005e-05 -1.9378483e-05 -384.90812 0 Loop time of 0.0732172 on 1 procs for 73 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.908121108 -384.908121108 -384.908121108 Force two-norm initial, final = 2.69178e-05 1.15844e-07 Force max component initial, final = 2.07848e-05 8.99238e-08 Final line search alpha, max atom move = 1 8.99238e-08 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064658 | 0.064658 | 0.064658 | 0.0 | 88.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020192 | 0.0020192 | 0.0020192 | 0.0 | 2.76 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.03 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.09 Other | | 0.006451 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4970 -384.90192 -384.90192 19.010065 -164.11492 169.83439 51.310726 -384.90192 0 5000 -384.90203 -384.90203 -0.58037852 -5.989844 2.8085472 1.4401612 -384.90203 0 5100 -384.90204 -384.90204 -0.64839517 -1.305225 0.10609898 -0.7460595 -384.90204 0 5200 -384.90204 -384.90204 0.16006579 -0.45981294 0.83803882 0.10197148 -384.90204 0 5300 -384.90204 -384.90204 0.11762049 -0.086448359 0.31102125 0.12828859 -384.90204 0 5400 -384.90204 -384.90204 -0.0010101726 7.5560769e-05 -0.0028818274 -0.00022425107 -384.90204 0 5500 -384.90204 -384.90204 0.00019924417 9.4610708e-05 0.00043837157 6.4750231e-05 -384.90204 0 5600 -384.90204 -384.90204 -8.802148e-07 2.3168776e-06 2.697866e-06 -7.655388e-06 -384.90204 0 5700 -384.90204 -384.90204 -2.4319517e-09 3.1898623e-08 -3.7764398e-08 -1.43008e-09 -384.90204 0 5711 -384.90204 -384.90204 3.7396016e-08 2.2275578e-08 2.1176179e-08 6.8736291e-08 -384.90204 0 Loop time of 0.839365 on 1 procs for 741 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 = -384.901923474 -384.902037382 -384.902037382 Force two-norm initial, final = 0.291231 9.34567e-11 Force max component initial, final = 0.204189 8.2638e-11 Final line search alpha, max atom move = 1 8.2638e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72296 | 0.72296 | 0.72296 | 0.0 | 86.13 Neigh | 0.0063314 | 0.0063314 | 0.0063314 | 0.0 | 0.75 Comm | 0.032749 | 0.032749 | 0.032749 | 0.0 | 3.90 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.08 Other | | 0.07644 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19579 ave 19579 max 19579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19579 Ave neighs/atom = 168.784 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 : 5711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5711 -384.88618 -384.88618 48.785059 -158.31503 173.24951 131.4207 -384.88618 0 5800 -384.88649 -384.88649 0.57505715 0.58218504 0.53794216 0.60504424 -384.88649 0 5900 -384.88649 -384.88649 -0.1428756 -0.14768759 -0.055104639 -0.22583458 -384.88649 0 5975 -384.88649 -384.88649 0.004148317 0.0040654902 0.0015903394 0.0067891214 -384.88649 0 Loop time of 0.446408 on 1 procs for 264 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.886178903 -384.88649056 -384.88649056 Force two-norm initial, final = 0.326456 1.17161e-05 Force max component initial, final = 0.2083 8.16202e-06 Final line search alpha, max atom move = 1 8.16202e-06 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3906 | 0.3906 | 0.3906 | 0.0 | 87.50 Neigh | 0.016106 | 0.016106 | 0.016106 | 0.0 | 3.61 Comm | 0.0086 | 0.0086 | 0.0086 | 0.0 | 1.93 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.01 Modify | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.06 Other | | 0.03081 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19531 ave 19531 max 19531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19531 Ave neighs/atom = 168.371 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 : 5975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5975 -384.86522 -384.86522 66.025856 -143.59461 164.61737 177.05481 -384.86522 0 6000 -384.86567 -384.86567 -15.552197 -6.9241788 -22.457211 -17.275201 -384.86567 0 6100 -384.86571 -384.86571 0.58808586 0.65232476 0.55810952 0.55382329 -384.86571 0 6200 -384.86571 -384.86571 -0.46348005 -0.73846666 -0.36303376 -0.28893972 -384.86571 0 6300 -384.86571 -384.86571 -0.0042842486 -0.017827052 -0.0092182059 0.014192512 -384.86571 0 6400 -384.86571 -384.86571 -3.0102755e-05 -0.0015176371 0.0014203314 6.9974123e-06 -384.86571 0 6500 -384.86571 -384.86571 2.5246334e-08 -1.2300843e-07 8.6908523e-08 1.1183891e-07 -384.86571 0 6554 -384.86571 -384.86571 -4.4192753e-09 1.0423552e-08 -1.9736913e-08 -3.9444651e-09 -384.86571 0 Loop time of 1.14453 on 1 procs for 579 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.865221619 -384.865712831 -384.865712831 Force two-norm initial, final = 0.343264 3.4969e-11 Force max component initial, final = 0.212889 2.37284e-11 Final line search alpha, max atom move = 1 2.37284e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93204 | 0.93204 | 0.93204 | 0.0 | 81.43 Neigh | 0.071478 | 0.071478 | 0.071478 | 0.0 | 6.25 Comm | 0.049046 | 0.049046 | 0.049046 | 0.0 | 4.29 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.05 Other | | 0.09123 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6554 -384.84271 -384.84271 72.497544 -120.69232 147.77344 190.41151 -384.84271 0 6600 -384.84323 -384.84323 -3.6281742 -2.7455338 -3.5326552 -4.6063336 -384.84323 0 6700 -384.84325 -384.84325 2.2101321 1.4535071 1.7322522 3.4446369 -384.84325 0 6800 -384.84325 -384.84325 0.17398649 -0.27951316 0.47953465 0.32193799 -384.84325 0 6900 -384.84325 -384.84325 0.28469871 0.37771328 0.34844825 0.1279346 -384.84325 0 7000 -384.84325 -384.84325 0.17922031 0.1971348 0.24285456 0.097671575 -384.84325 0 7100 -384.84325 -384.84325 0.0032182113 0.00011490782 0.0036623967 0.0058773293 -384.84325 0 7200 -384.84325 -384.84325 0.0059261302 0.0089301061 0.00080700663 0.0080412779 -384.84325 0 7300 -384.84325 -384.84325 2.1232132e-06 7.6287778e-05 6.1136302e-05 -0.00013105444 -384.84325 0 7371 -384.84325 -384.84325 -8.5503585e-08 -1.2056685e-07 -1.4862467e-08 -1.2108144e-07 -384.84325 0 Loop time of 1.73869 on 1 procs for 817 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.842714044 -384.843254053 -384.843254053 Force two-norm initial, final = 0.330293 1.00285e-09 Force max component initial, final = 0.228969 2.0587e-10 Final line search alpha, max atom move = 0.5 1.02935e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5243 | 1.5243 | 1.5243 | 0.0 | 87.67 Neigh | 0.03286 | 0.03286 | 0.03286 | 0.0 | 1.89 Comm | 0.024836 | 0.024836 | 0.024836 | 0.0 | 1.43 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.05 Other | | 0.1556 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274 ave 4274 max 4274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 33 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 : 7371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7371 -384.82157 -384.82157 69.684901 -93.72045 123.06846 179.7067 -384.82157 0 7400 -384.82199 -384.82199 11.907529 13.772623 31.739646 -9.7896822 -384.82199 0 7500 -384.82203 -384.82203 -0.22983777 0.22662638 -0.42934748 -0.48679222 -384.82203 0 7600 -384.82203 -384.82203 0.048175066 0.22005206 0.019836457 -0.095363324 -384.82203 0 7700 -384.82203 -384.82203 -0.064895824 -0.0091922252 -0.037495692 -0.14799956 -384.82203 0 7800 -384.82203 -384.82203 0.018554473 0.024240929 0.015619365 0.015803125 -384.82203 0 7900 -384.82203 -384.82203 -1.5647878e-06 3.3213284e-05 -4.5743031e-06 -3.3333344e-05 -384.82203 0 8000 -384.82203 -384.82203 -6.5920607e-06 -5.7857877e-06 -6.9470044e-06 -7.04339e-06 -384.82203 0 8100 -384.82203 -384.82203 2.7781472e-09 1.5191606e-09 6.9908203e-09 -1.7553919e-10 -384.82203 0 8119 -384.82203 -384.82203 -1.1269181e-08 -2.552461e-08 -1.7041845e-08 8.7589121e-09 -384.82203 0 Loop time of 1.37314 on 1 procs for 748 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.821569536 -384.822029887 -384.822029887 Force two-norm initial, final = 0.291151 3.98153e-11 Force max component initial, final = 0.216117 3.07053e-11 Final line search alpha, max atom move = 1 3.07053e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1404 | 1.1404 | 1.1404 | 0.0 | 83.05 Neigh | 0.053993 | 0.053993 | 0.053993 | 0.0 | 3.93 Comm | 0.040107 | 0.040107 | 0.040107 | 0.0 | 2.92 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.06 Other | | 0.1376 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4273 ave 4273 max 4273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8119 -384.80495 -384.80495 55.362276 -69.12034 90.962294 144.24487 -384.80495 0 8200 -384.80524 -384.80524 2.6794695 1.1327054 2.2780271 4.627676 -384.80524 0 8300 -384.80524 -384.80524 1.8749373 3.227353 0.67527944 1.7221795 -384.80524 0 8400 -384.80524 -384.80524 0.68752779 1.4361727 -0.087709035 0.71411974 -384.80524 0 8500 -384.80524 -384.80524 0.094419495 1.235634 -0.44123536 -0.51114016 -384.80524 0 8600 -384.80524 -384.80524 -0.040613034 -0.04179814 -0.031633298 -0.048407665 -384.80524 0 8700 -384.80524 -384.80524 0.00049349022 0.00065392047 0.0002956364 0.0005309138 -384.80524 0 8800 -384.80524 -384.80524 -9.5838496e-06 -1.3367396e-05 -2.4577778e-06 -1.2926374e-05 -384.80524 0 8900 -384.80524 -384.80524 1.1188714e-08 1.3106511e-08 1.8915573e-08 1.5440578e-09 -384.80524 0 9000 -384.80524 -384.80524 1.1890814e-09 2.449151e-09 -3.2071387e-10 1.438807e-09 -384.80524 0 9001 -384.80524 -384.80524 -1.9011352e-09 -8.5851082e-10 -2.9797817e-09 -1.8651132e-09 -384.80524 0 Loop time of 1.37172 on 1 procs for 882 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.804947671 -384.805242989 -384.805242989 Force two-norm initial, final = 0.226253 4.82491e-12 Force max component initial, final = 0.173487 3.58386e-12 Final line search alpha, max atom move = 1 3.58386e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1753 | 1.1753 | 1.1753 | 0.0 | 85.68 Neigh | 0.016522 | 0.016522 | 0.016522 | 0.0 | 1.20 Comm | 0.035464 | 0.035464 | 0.035464 | 0.0 | 2.59 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.07 Other | | 0.1434 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 9001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9001 -384.79451 -384.79451 34.840948 -44.40252 56.814238 92.111127 -384.79451 0 9100 -384.79463 -384.79463 -0.50691723 -1.0270541 -0.57303269 0.079335103 -384.79463 0 9200 -384.79463 -384.79463 1.3097107 0.93965417 1.0709607 1.9185172 -384.79463 0 9300 -384.79463 -384.79463 0.84049065 0.99752646 0.46896835 1.0549771 -384.79463 0 9400 -384.79463 -384.79463 -0.0066526431 -0.026763609 -0.03333971 0.04014539 -384.79463 0 9500 -384.79463 -384.79463 -4.5580479e-06 7.845499e-06 1.9199678e-05 -4.071932e-05 -384.79463 0 9600 -384.79463 -384.79463 -1.4625273e-06 -1.4546025e-06 -1.1741436e-06 -1.7588357e-06 -384.79463 0 9700 -384.79463 -384.79463 2.760925e-11 3.3743963e-09 3.9171568e-09 -7.2087254e-09 -384.79463 0 9708 -384.79463 -384.79463 4.4607702e-09 -1.0537862e-08 -5.3014447e-09 2.9221617e-08 -384.79463 0 Loop time of 0.67342 on 1 procs for 707 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.794507548 -384.794633552 -384.794633552 Force two-norm initial, final = 0.144057 4.01138e-11 Force max component initial, final = 0.110793 3.51467e-11 Final line search alpha, max atom move = 1 3.51467e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57868 | 0.57868 | 0.57868 | 0.0 | 85.93 Neigh | 0.018309 | 0.018309 | 0.018309 | 0.0 | 2.72 Comm | 0.01897 | 0.01897 | 0.01897 | 0.0 | 2.82 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.09 Other | | 0.0567 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 45 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9708 -384.79001 -384.79001 15.546745 -16.629379 26.083419 37.186195 -384.79001 0 9800 -384.79004 -384.79004 -0.051669285 -0.015058137 0.015884762 -0.15583448 -384.79004 0 9900 -384.79004 -384.79004 -0.416378 -1.040828 0.039418466 -0.24772449 -384.79004 0 10000 -384.79004 -384.79004 -0.075465812 0.0029753838 -0.04100562 -0.1883672 -384.79004 0 10100 -384.79004 -384.79004 0.0054713857 0.004459997 0.0045625609 0.007391599 -384.79004 0 10200 -384.79004 -384.79004 -0.00018132115 0.00022336566 3.3430746e-05 -0.00080075984 -384.79004 0 10300 -384.79004 -384.79004 1.4783418e-06 1.1026642e-06 1.2754146e-06 2.0569466e-06 -384.79004 0 10400 -384.79004 -384.79004 1.7461674e-08 3.3173693e-08 -2.4970655e-08 4.4181984e-08 -384.79004 0 10432 -384.79004 -384.79004 -1.8764003e-09 -6.182585e-09 1.9504058e-09 -1.3970217e-09 -384.79004 0 Loop time of 1.23304 on 1 procs for 724 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.79001436 -384.790038287 -384.790038287 Force two-norm initial, final = 0.0597257 1.25844e-11 Force max component initial, final = 0.0447304 7.43731e-12 Final line search alpha, max atom move = 1 7.43731e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1264 | 1.1264 | 1.1264 | 0.0 | 91.35 Neigh | 0.0046053 | 0.0046053 | 0.0046053 | 0.0 | 0.37 Comm | 0.02656 | 0.02656 | 0.02656 | 0.0 | 2.15 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.05 Other | | 0.07469 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10432 -384.79286 -384.79286 -9.0919608 9.2126015 -14.75148 -21.737004 -384.79286 0 10500 -384.79287 -384.79287 0.10502053 -0.063555303 0.19214824 0.18646864 -384.79287 0 10600 -384.79287 -384.79287 0.064115485 0.06617636 -0.10076849 0.22693858 -384.79287 0 10700 -384.79287 -384.79287 -0.0013075594 -0.00044179892 0.00027209239 -0.0037529717 -384.79287 0 10800 -384.79287 -384.79287 -3.9430207e-05 0.00014044599 0.00038753071 -0.00064626732 -384.79287 0 10900 -384.79287 -384.79287 -4.8615302e-08 -5.9479564e-08 -4.634986e-08 -4.0016483e-08 -384.79287 0 10981 -384.79287 -384.79287 9.0580292e-10 1.7310132e-09 7.5333347e-10 2.3306212e-10 -384.79287 0 Loop time of 0.564374 on 1 procs for 549 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.792862175 -384.792872735 -384.792872735 Force two-norm initial, final = 0.0346291 3.69978e-12 Force max component initial, final = 0.0261475 2.08217e-12 Final line search alpha, max atom move = 1 2.08217e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47683 | 0.47683 | 0.47683 | 0.0 | 84.49 Neigh | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.14 Comm | 0.0147 | 0.0147 | 0.0147 | 0.0 | 2.60 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.09 Other | | 0.07143 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10981 -384.8018 -384.8018 -28.561515 36.186725 -45.040854 -76.830415 -384.8018 0 11000 -384.80188 -384.80188 6.0263638 0.48741993 4.5681495 13.023522 -384.80188 0 11100 -384.80189 -384.80189 0.41771327 0.83185596 1.7801375 -1.3588537 -384.80189 0 11200 -384.80189 -384.80189 0.046463933 -0.25533611 -0.21974369 0.6144716 -384.80189 0 11300 -384.80189 -384.80189 -0.024202109 0.3176033 -0.31832562 -0.071884007 -384.80189 0 11400 -384.80189 -384.80189 -0.042887241 0.094574872 -0.20885765 -0.014378946 -384.80189 0 11500 -384.80189 -384.80189 -0.022870288 -0.051777432 0.045719865 -0.062553297 -384.80189 0 11600 -384.80189 -384.80189 -0.0079109103 0.00036448787 -0.013535726 -0.010561493 -384.80189 0 11700 -384.80189 -384.80189 -0.016175458 -0.016222525 -0.011277473 -0.021026375 -384.80189 0 11800 -384.80189 -384.80189 -1.2864752e-08 1.0708689e-07 -2.1684049e-07 7.1159344e-08 -384.80189 0 11878 -384.80189 -384.80189 -2.1198483e-10 8.8905214e-10 -4.0153764e-09 2.4903697e-09 -384.80189 0 Loop time of 1.14083 on 1 procs for 897 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.801802852 -384.801891243 -384.801891243 Force two-norm initial, final = 0.118389 3.29647e-11 Force max component initial, final = 0.0924183 6.15257e-12 Final line search alpha, max atom move = 1 6.15257e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98018 | 0.98018 | 0.98018 | 0.0 | 85.92 Neigh | 0.015237 | 0.015237 | 0.015237 | 0.0 | 1.34 Comm | 0.025256 | 0.025256 | 0.025256 | 0.0 | 2.21 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.08 Other | | 0.1191 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 11878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11878 -384.81582 -384.81582 -43.984947 62.752876 -73.326766 -121.38095 -384.81582 0 11900 -384.81602 -384.81602 12.506974 15.536283 3.8339154 18.150723 -384.81602 0 12000 -384.81605 -384.81605 0.24607071 2.2527103 -2.873835 1.3593369 -384.81605 0 12100 -384.81605 -384.81605 -0.11047503 -0.1037955 -0.11649982 -0.11112977 -384.81605 0 12200 -384.81605 -384.81605 -1.7341086e-05 0.00024652898 0.00023786915 -0.00053642139 -384.81605 0 12300 -384.81605 -384.81605 2.1055848e-08 1.5817199e-08 2.1959253e-08 2.5391092e-08 -384.81605 0 12324 -384.81605 -384.81605 6.5600758e-09 2.7509277e-08 -6.0218914e-09 -1.8071579e-09 -384.81605 0 Loop time of 0.601732 on 1 procs for 446 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.81582098 -384.816046426 -384.816046426 Force two-norm initial, final = 0.190922 3.6919e-11 Force max component initial, final = 0.146002 3.30828e-11 Final line search alpha, max atom move = 1 3.30828e-11 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5148 | 0.5148 | 0.5148 | 0.0 | 85.55 Neigh | 0.018567 | 0.018567 | 0.018567 | 0.0 | 3.09 Comm | 0.029029 | 0.029029 | 0.029029 | 0.0 | 4.82 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.07 Other | | 0.03883 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12324 -384.83435 -384.83435 -57.651042 87.918836 -102.62236 -158.2496 -384.83435 0 12363 -384.8354 -384.8354 -13.598212 -27.60847 -5.5914105 -7.5947549 -384.8354 0 Loop time of 0.063688 on 1 procs for 39 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.834348808 -384.835400289 -384.835400289 Force two-norm initial, final = 0.255821 0.0352386 Force max component initial, final = 0.190336 0.0331967 Final line search alpha, max atom move = 1.01282e-05 3.36222e-07 Iterations, force evaluations = 39 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045832 | 0.045832 | 0.045832 | 0.0 | 71.96 Neigh | 0.011017 | 0.011017 | 0.011017 | 0.0 | 17.30 Comm | 0.0023165 | 0.0023165 | 0.0023165 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.07 Other | | 0.004475 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 12363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12363 -384.85683 -384.85683 -81.257596 79.773264 -137.41285 -186.1332 -384.85683 0 12400 -384.85731 -384.85731 -3.0581613 -1.1883179 -6.4678849 -1.5182811 -384.85731 0 12500 -384.85738 -384.85738 -0.79467758 -0.89024756 -0.74733953 -0.74644566 -384.85738 0 12600 -384.85738 -384.85738 1.6917804 1.1605169 2.7954801 1.1193441 -384.85738 0 12700 -384.85738 -384.85738 0.092035716 -0.38455333 0.085505267 0.57515521 -384.85738 0 12800 -384.85738 -384.85738 -1.5203275e-05 0.00065367407 -0.00085598853 0.00015670464 -384.85738 0 12900 -384.85738 -384.85738 -4.1793975e-09 1.4864759e-07 1.4079245e-07 -3.0197823e-07 -384.85738 0 12975 -384.85738 -384.85738 1.0918225e-08 7.0452752e-09 1.2222352e-08 1.3487049e-08 -384.85738 0 Loop time of 0.750306 on 1 procs for 612 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.856826258 -384.857383463 -384.857383463 Force two-norm initial, final = 0.300338 2.59351e-11 Force max component initial, final = 0.223859 1.62218e-11 Final line search alpha, max atom move = 1 1.62218e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57384 | 0.57384 | 0.57384 | 0.0 | 76.48 Neigh | 0.053484 | 0.053484 | 0.053484 | 0.0 | 7.13 Comm | 0.054852 | 0.054852 | 0.054852 | 0.0 | 7.31 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.08 Other | | 0.06739 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12975 -384.87818 -384.87818 -64.649415 134.15878 -152.39213 -175.7149 -384.87818 0 13000 -384.87863 -384.87863 -11.771281 14.752221 -20.392423 -29.67364 -384.87863 0 13100 -384.87869 -384.87869 -1.62712 -1.0286571 -2.0661304 -1.7865726 -384.87869 0 13200 -384.87869 -384.87869 -0.0038408877 0.11104048 0.42688044 -0.54944358 -384.87869 0 13300 -384.87869 -384.87869 -0.26765835 -0.14046029 -0.24922168 -0.41329308 -384.87869 0 13400 -384.87869 -384.87869 -7.5893076e-05 -7.4226934e-05 -0.00024406636 9.061407e-05 -384.87869 0 13500 -384.87869 -384.87869 -2.9060803e-08 1.3060782e-07 -1.3396271e-07 -8.3827522e-08 -384.87869 0 13590 -384.87869 -384.87869 1.559178e-09 -2.6167629e-09 -1.3125451e-09 8.6068421e-09 -384.87869 0 Loop time of 1.34804 on 1 procs for 615 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.878183556 -384.878685995 -384.878685995 Force two-norm initial, final = 0.328196 1.20375e-11 Force max component initial, final = 0.211305 1.03512e-11 Final line search alpha, max atom move = 1 1.03512e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1458 | 1.1458 | 1.1458 | 0.0 | 85.00 Neigh | 0.027122 | 0.027122 | 0.027122 | 0.0 | 2.01 Comm | 0.038475 | 0.038475 | 0.038475 | 0.0 | 2.85 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.05 Other | | 0.1357 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 13590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13590 -384.89562 -384.89562 -51.984313 151.23616 -165.00369 -142.18542 -384.89562 0 13600 -384.8959 -384.8959 -7.6733036 -1.0484389 -4.3352504 -17.636221 -384.8959 0 13700 -384.89598 -384.89598 -0.052686686 0.035207045 0.16004537 -0.35331247 -384.89598 0 13800 -384.89598 -384.89598 -0.17558376 -0.045805601 -0.25255014 -0.22839555 -384.89598 0 13900 -384.89598 -384.89598 -0.31528211 -0.18750879 -0.65678025 -0.10155729 -384.89598 0 14000 -384.89598 -384.89598 -0.087667726 0.29510909 -0.72025317 0.16214091 -384.89598 0 14100 -384.89598 -384.89598 0.024508931 -0.00070316572 0.024567096 0.049662862 -384.89598 0 14200 -384.89598 -384.89598 -0.00072323917 -0.0037866113 -0.0017556669 0.0033725607 -384.89598 0 14300 -384.89598 -384.89598 -0.001635044 -0.0026628983 -0.00065786475 -0.0015843691 -384.89598 0 14400 -384.89598 -384.89598 1.1597951e-07 3.5795364e-07 2.6710714e-07 -2.7712224e-07 -384.89598 0 14495 -384.89598 -384.89598 1.8091954e-09 3.1054076e-09 -4.1498405e-10 2.7371626e-09 -384.89598 0 Loop time of 1.22731 on 1 procs for 905 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.895620402 -384.895982303 -384.895982303 Force two-norm initial, final = 0.322454 8.35896e-12 Force max component initial, final = 0.198407 3.73252e-12 Final line search alpha, max atom move = 1 3.73252e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0647 | 1.0647 | 1.0647 | 0.0 | 86.75 Neigh | 0.031877 | 0.031877 | 0.031877 | 0.0 | 2.60 Comm | 0.02839 | 0.02839 | 0.02839 | 0.0 | 2.31 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.08 Other | | 0.1012 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 14495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14495 -384.90526 -384.90526 -28.376957 159.85707 -167.97414 -77.013803 -384.90526 0 14500 -384.90534 -384.90534 -15.145378 53.963481 -65.012655 -34.38696 -384.90534 0 14600 -384.90542 -384.90542 1.5345228 1.3581763 3.7583263 -0.51293421 -384.90542 0 14700 -384.90542 -384.90542 0.90780394 1.4336699 0.42941579 0.86032611 -384.90542 0 14800 -384.90542 -384.90542 0.26576904 0.94867651 -0.57968941 0.42832001 -384.90542 0 14900 -384.90542 -384.90542 -0.121151 -0.16418589 -0.036409339 -0.16285778 -384.90542 0 15000 -384.90542 -384.90542 -0.087222653 -0.072036156 -0.120184 -0.0694478 -384.90542 0 15100 -384.90542 -384.90542 -0.037986019 0.032888456 -0.074910389 -0.071936124 -384.90542 0 15200 -384.90542 -384.90542 -0.049095061 -0.047746126 -0.049599314 -0.049939742 -384.90542 0 15300 -384.90542 -384.90542 -0.00024974119 -0.00019988685 -0.00029870048 -0.00025063623 -384.90542 0 15400 -384.90542 -384.90542 -2.4718758e-07 -1.0899906e-06 3.6664099e-08 3.1176374e-07 -384.90542 0 15444 -384.90542 -384.90542 -2.38204e-09 -2.8412555e-09 -6.1189243e-09 1.8140597e-09 -384.90542 0 Loop time of 1.03551 on 1 procs for 949 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.905257962 -384.90541783 -384.90541783 Force two-norm initial, final = 0.295017 9.1915e-12 Force max component initial, final = 0.201964 7.35903e-12 Final line search alpha, max atom move = 1 7.35903e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90139 | 0.90139 | 0.90139 | 0.0 | 87.05 Neigh | 0.007921 | 0.007921 | 0.007921 | 0.0 | 0.76 Comm | 0.029502 | 0.029502 | 0.029502 | 0.0 | 2.85 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.10 Other | | 0.09544 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15444 -384.90248 -384.90248 8.8734385 162.1753 -159.90379 24.34881 -384.90248 0 15500 -384.90257 -384.90257 -0.023790131 0.11228892 -0.14875527 -0.034904048 -384.90257 0 15600 -384.90257 -384.90257 -0.19110255 -0.20522243 -0.2416037 -0.12648152 -384.90257 0 15700 -384.90257 -384.90257 -0.00287055 -0.15947976 0.085833974 0.065034137 -384.90257 0 15800 -384.90257 -384.90257 0.0022412339 0.027022982 0.022218559 -0.042517839 -384.90257 0 15900 -384.90257 -384.90257 0.0049472476 0.0043941789 0.0085562366 0.0018913272 -384.90257 0 16000 -384.90257 -384.90257 3.5657647e-06 2.7289488e-05 -2.3542675e-05 6.9504814e-06 -384.90257 0 16100 -384.90257 -384.90257 -1.4114933e-07 -7.2243611e-07 3.3626864e-07 -3.7280518e-08 -384.90257 0 16200 -384.90257 -384.90257 -1.2478873e-08 3.9927062e-08 -4.6934363e-08 -3.0429316e-08 -384.90257 0 16272 -384.90257 -384.90257 -2.1203976e-09 -3.1978458e-09 -9.3925717e-10 -2.2240899e-09 -384.90257 0 Loop time of 1.28789 on 1 procs for 828 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.902483212 -384.902568917 -384.902568917 Force two-norm initial, final = 0.275735 5.45511e-12 Force max component initial, final = 0.194985 3.84365e-12 Final line search alpha, max atom move = 1 3.84365e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1251 | 1.1251 | 1.1251 | 0.0 | 87.36 Neigh | 0.0067198 | 0.0067198 | 0.0067198 | 0.0 | 0.52 Comm | 0.025404 | 0.025404 | 0.025404 | 0.0 | 1.97 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.07 Other | | 0.1296 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19451 ave 19451 max 19451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19451 Ave neighs/atom = 167.681 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 : 16272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16272 -384.88453 -384.88453 54.063177 151.83588 -140.48906 150.84271 -384.88453 0 16300 -384.8849 -384.8849 -9.866596 -14.45579 -4.4327106 -10.711288 -384.8849 0 16400 -384.88493 -384.88493 -1.3852539 -1.0274467 -3.9237194 0.79540432 -384.88493 0 16500 -384.88493 -384.88493 0.26305713 0.23060137 -0.045781168 0.6043512 -384.88493 0 16600 -384.88493 -384.88493 0.043989401 0.016712799 0.10568527 0.009570136 -384.88493 0 16700 -384.88493 -384.88493 0.00038445522 0.0003927398 0.00035640156 0.0004042243 -384.88493 0 16800 -384.88493 -384.88493 6.2482241e-09 -3.7194942e-08 9.1142349e-08 -3.5202735e-08 -384.88493 0 16900 -384.88493 -384.88493 -4.3055558e-08 -5.6782559e-08 -6.2793268e-08 -9.5908463e-09 -384.88493 0 16975 -384.88493 -384.88493 2.1491637e-10 9.277579e-10 1.0947887e-09 -1.3777975e-09 -384.88493 0 Loop time of 0.75284 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 = -384.884534084 -384.88493094 -384.88493094 Force two-norm initial, final = 0.312306 4.97941e-12 Force max component initial, final = 0.182556 1.6564e-12 Final line search alpha, max atom move = 1 1.6564e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64495 | 0.64495 | 0.64495 | 0.0 | 85.67 Neigh | 0.019566 | 0.019566 | 0.019566 | 0.0 | 2.60 Comm | 0.021763 | 0.021763 | 0.021763 | 0.0 | 2.89 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.10 Other | | 0.06568 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16975 -384.84985 -384.84985 105.95232 136.64079 -111.80236 293.01852 -384.84985 0 17000 -384.85099 -384.85099 -20.145101 -29.904824 -51.857465 21.326985 -384.85099 0 17100 -384.85111 -384.85111 -2.8700871 -3.4503031 -2.5583222 -2.6016361 -384.85111 0 17200 -384.85111 -384.85111 -0.61343325 -1.1147057 0.16474874 -0.89034275 -384.85111 0 17300 -384.85111 -384.85111 -0.63392758 -0.50503427 -0.63694525 -0.75980324 -384.85111 0 17400 -384.85111 -384.85111 -0.17406237 0.11098906 0.4809805 -1.1141567 -384.85111 0 17500 -384.85111 -384.85111 0.0075569489 0.0063579216 0.0063343094 0.0099786156 -384.85111 0 17600 -384.85111 -384.85111 -8.1746879e-07 2.9952598e-05 -1.2178335e-05 -2.0226669e-05 -384.85111 0 17700 -384.85111 -384.85111 -2.5609626e-08 -4.0215089e-08 7.0258545e-09 -4.3639643e-08 -384.85111 0 17753 -384.85111 -384.85111 1.188705e-08 3.1531592e-08 5.0283624e-09 -8.9880438e-10 -384.85111 0 Loop time of 1.09341 on 1 procs for 778 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.849848856 -384.851108225 -384.851108225 Force two-norm initial, final = 0.423222 5.1494e-11 Force max component initial, final = 0.352327 3.79149e-11 Final line search alpha, max atom move = 1 3.79149e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90297 | 0.90297 | 0.90297 | 0.0 | 82.58 Neigh | 0.035014 | 0.035014 | 0.035014 | 0.0 | 3.20 Comm | 0.041551 | 0.041551 | 0.041551 | 0.0 | 3.80 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.08 Other | | 0.1129 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4261 ave 4261 max 4261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17753 -384.80055 -384.80055 153.86737 109.17818 -78.181956 430.60588 -384.80055 0 17800 -384.80298 -384.80298 4.5753324 3.0239517 -0.26827733 10.970323 -384.80298 0 17900 -384.80309 -384.80309 -5.5740859 -6.3855321 1.3538328 -11.690558 -384.80309 0 18000 -384.80309 -384.80309 0.0058655269 -0.0169113 -0.10635372 0.1408616 -384.80309 0 18100 -384.80309 -384.80309 0.080178559 0.19637873 0.10408394 -0.059926993 -384.80309 0 18200 -384.80309 -384.80309 -0.0011355966 -0.0022941262 0.002718293 -0.0038309567 -384.80309 0 18217 -384.80309 -384.80309 0.00052216085 0.00055322086 -0.0016078817 0.0026211434 -384.80309 0 Loop time of 0.743131 on 1 procs for 464 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.800549093 -384.803089543 -384.803089543 Force two-norm initial, final = 0.561118 4.44317e-06 Force max component initial, final = 0.517835 3.15138e-06 Final line search alpha, max atom move = 1 3.15138e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65042 | 0.65042 | 0.65042 | 0.0 | 87.52 Neigh | 0.019846 | 0.019846 | 0.019846 | 0.0 | 2.67 Comm | 0.014429 | 0.014429 | 0.014429 | 0.0 | 1.94 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.01 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.06 Other | | 0.05787 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 47 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 : 18217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18217 -384.74177 -384.74177 188.00459 74.050715 -47.889285 537.85233 -384.74177 0 18223 -384.74255 -384.74255 178.85152 -32.668737 19.815778 549.40753 -384.74255 0 Loop time of 0.092617 on 1 procs for 6 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.741770464 -384.742552368 -384.742552368 Force two-norm initial, final = 0.679315 0.678912 Force max component initial, final = 0.646941 0.660875 Final line search alpha, max atom move = 1.44305e-08 9.53674e-09 Iterations, force evaluations = 6 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082298 | 0.082298 | 0.082298 | 0.0 | 88.86 Neigh | 0.005729 | 0.005729 | 0.005729 | 0.0 | 6.19 Comm | 0.0013642 | 0.0013642 | 0.0013642 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.03 Other | | 0.003195 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18223 -384.66582 -384.66582 412.55524 17.027196 -3.3658542 1224.0044 -384.66582 0 18241 -384.67911 -384.67911 -108.03318 -115.74499 117.01752 -325.37208 -384.67911 0 Loop time of 0.084738 on 1 procs for 18 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.665818486 -384.679108402 -384.679108402 Force two-norm initial, final = 1.51852 0.440526 Force max component initial, final = 1.47228 0.391032 Final line search alpha, max atom move = 6.80572e-08 2.66125e-08 Iterations, force evaluations = 18 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05738 | 0.05738 | 0.05738 | 0.0 | 67.71 Neigh | 0.0068533 | 0.0068533 | 0.0068533 | 0.0 | 8.09 Comm | 0.017191 | 0.017191 | 0.017191 | 0.0 | 20.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.04 Other | | 0.003279 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 18241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18241 -384.60512 -384.60512 125.22111 -95.060751 120.55471 350.16937 -384.60512 0 18270 -384.61265 -384.61265 -19.835388 -28.206131 -7.5876792 -23.712353 -384.61265 0 Loop time of 0.150375 on 1 procs for 29 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.605116231 -384.612653414 -384.612653414 Force two-norm initial, final = 0.516493 0.0683647 Force max component initial, final = 0.421494 0.0339706 Final line search alpha, max atom move = 1.81553e-06 6.16748e-08 Iterations, force evaluations = 29 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11719 | 0.11719 | 0.11719 | 0.0 | 77.93 Neigh | 0.025416 | 0.025416 | 0.025416 | 0.0 | 16.90 Comm | 0.0023904 | 0.0023904 | 0.0023904 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.04 Other | | 0.005321 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4294 ave 4294 max 4294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18270 -384.54203 -384.54203 209.09849 -27.177749 12.917586 641.55562 -384.54203 0 18295 -384.54783 -384.54783 468.1647 507.40463 128.11829 768.97119 -384.54783 0 Loop time of 0.127751 on 1 procs for 25 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.542027483 -384.547828727 -384.547828727 Force two-norm initial, final = 0.797105 1.12092 Force max component initial, final = 0.772425 0.925622 Final line search alpha, max atom move = 7.23777e-09 6.69944e-09 Iterations, force evaluations = 25 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095902 | 0.095902 | 0.095902 | 0.0 | 75.07 Neigh | 0.024134 | 0.024134 | 0.024134 | 0.0 | 18.89 Comm | 0.0023286 | 0.0023286 | 0.0023286 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.05 Other | | 0.005328 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 18295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18295 -384.48066 -384.48066 690.14191 494.38707 158.82995 1417.2087 -384.48066 0 18300 -384.48389 -384.48389 643.55966 -58.228677 743.52137 1245.3863 -384.48389 0 18302 -384.48539 -384.48539 -491.75346 -935.70321 -242.66224 -296.89493 -384.48539 0 Loop time of 0.0825779 on 1 procs for 7 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.480657076 -384.485390728 -384.485390728 Force two-norm initial, final = 1.83124 1.2201 Force max component initial, final = 1.70583 1.12675 Final line search alpha, max atom move = 9.00449e-09 1.01458e-08 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05748 | 0.05748 | 0.05748 | 0.0 | 69.61 Neigh | 0.02019 | 0.02019 | 0.02019 | 0.0 | 24.45 Comm | 0.0014548 | 0.0014548 | 0.0014548 | 0.0 | 1.76 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.08 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.04 Other | | 0.003354 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4257 ave 4257 max 4257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18302 -384.42299 -384.42299 -281.9034 -957.45313 -203.65775 315.40068 -384.42299 0 18365 -384.43479 -384.43479 79.37191 10.169749 94.731092 133.21489 -384.43479 0 Loop time of 0.236728 on 1 procs for 63 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.42299397 -384.434792405 -384.434792405 Force two-norm initial, final = 1.25806 0.222321 Force max component initial, final = 1.15429 0.160483 Final line search alpha, max atom move = 2.40442e-07 3.85869e-08 Iterations, force evaluations = 63 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14437 | 0.14437 | 0.14437 | 0.0 | 60.98 Neigh | 0.036649 | 0.036649 | 0.036649 | 0.0 | 15.48 Comm | 0.0044012 | 0.0044012 | 0.0044012 | 0.0 | 1.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.04 Other | | 0.05121 | | | 21.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18365 -384.38541 -384.38541 251.96546 -11.42296 129.57407 637.74526 -384.38541 0 18400 -384.38962 -384.38962 -29.123345 15.864173 -48.057728 -55.176479 -384.38962 0 18406 -384.39014 -384.39014 246.74824 349.83796 397.54036 -7.1336029 -384.39014 0 Loop time of 0.142026 on 1 procs for 41 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.385411052 -384.390135994 -384.390135994 Force two-norm initial, final = 0.795018 0.642991 Force max component initial, final = 0.768588 0.479256 Final line search alpha, max atom move = 1.70935e-08 8.19218e-09 Iterations, force evaluations = 41 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08925 | 0.08925 | 0.08925 | 0.0 | 62.84 Neigh | 0.044945 | 0.044945 | 0.044945 | 0.0 | 31.65 Comm | 0.0029113 | 0.0029113 | 0.0029113 | 0.0 | 2.05 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.04 Other | | 0.004839 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 39 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 : 18406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18406 -384.34936 -384.34936 391.99828 325.57959 428.96507 421.45018 -384.34936 0 18412 -384.35115 -384.35115 42.707095 -311.55205 460.2283 -20.554965 -384.35115 0 Loop time of 0.069741 on 1 procs for 6 steps with 116 atoms 34.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.349364949 -384.351148799 -384.351148799 Force two-norm initial, final = 0.834719 0.674055 Force max component initial, final = 0.517017 0.555256 Final line search alpha, max atom move = 2.19691e-08 1.21985e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049464 | 0.049464 | 0.049464 | 0.0 | 70.93 Neigh | 0.017751 | 0.017751 | 0.017751 | 0.0 | 25.45 Comm | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.02 Other | | 0.001776 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 18412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18412 -384.31731 -384.31731 164.8452 -334.7061 490.31989 338.92181 -384.31731 0 18432 -384.32076 -384.32076 -230.32979 -256.24074 -434.05284 -0.69579678 -384.32076 0 Loop time of 0.0780301 on 1 procs for 20 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.317311092 -384.320759071 -384.320759071 Force two-norm initial, final = 0.83234 0.609444 Force max component initial, final = 0.591275 0.523054 Final line search alpha, max atom move = 3.04684e-08 1.59366e-08 Iterations, force evaluations = 20 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046671 | 0.046671 | 0.046671 | 0.0 | 59.81 Neigh | 0.0064001 | 0.0064001 | 0.0064001 | 0.0 | 8.20 Comm | 0.021596 | 0.021596 | 0.021596 | 0.0 | 27.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.05 Other | | 0.003327 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 18432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18432 -384.29484 -384.29484 -135.47822 -272.75969 -409.45514 275.78017 -384.29484 0 18492 -384.29938 -384.29938 53.082835 -206.20112 270.02208 95.427549 -384.29938 0 Loop time of 0.149269 on 1 procs for 60 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.294843409 -384.299384676 -384.299384676 Force two-norm initial, final = 0.690982 0.427544 Force max component initial, final = 0.494041 0.326027 Final line search alpha, max atom move = 4.79594e-08 1.56361e-08 Iterations, force evaluations = 60 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10148 | 0.10148 | 0.10148 | 0.0 | 67.98 Neigh | 0.036731 | 0.036731 | 0.036731 | 0.0 | 24.61 Comm | 0.0038166 | 0.0038166 | 0.0038166 | 0.0 | 2.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.06 Other | | 0.00716 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18492 -384.28277 -384.28277 115.44172 -216.53192 286.83977 276.0173 -384.28277 0 18500 -384.28328 -384.28328 40.243131 22.827634 3.4988777 94.402881 -384.28328 0 18600 -384.28515 -384.28515 88.33928 45.200959 104.68859 115.12829 -384.28515 0 18615 -384.2853 -384.2853 -126.58209 -102.64033 -234.69994 -42.405996 -384.2853 0 Loop time of 0.183584 on 1 procs for 123 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.282767756 -384.285303028 -384.285303028 Force two-norm initial, final = 0.548839 0.313421 Force max component initial, final = 0.346044 0.283038 Final line search alpha, max atom move = 1.32292e-07 3.74437e-08 Iterations, force evaluations = 123 281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11601 | 0.11601 | 0.11601 | 0.0 | 63.19 Neigh | 0.048668 | 0.048668 | 0.048668 | 0.0 | 26.51 Comm | 0.0073469 | 0.0073469 | 0.0073469 | 0.0 | 4.00 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.08 Other | | 0.01138 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 110 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18615 -384.27739 -384.27739 -96.602006 -109.7865 -227.18847 47.16895 -384.27739 0 18700 -384.27762 -384.27762 10.730448 5.5452937 17.589813 9.0562362 -384.27762 0 18800 -384.27764 -384.27764 0.10175728 0.013441463 0.91100192 -0.61917156 -384.27764 0 18900 -384.27765 -384.27765 -0.69973592 -0.61679868 0.14285586 -1.6252649 -384.27765 0 19000 -384.27765 -384.27765 -0.025263684 -0.0088811025 0.0025479492 -0.069457898 -384.27765 0 19100 -384.27765 -384.27765 0.058430584 0.18269674 0.045731768 -0.05313675 -384.27765 0 19200 -384.27765 -384.27765 0.050883931 -0.098605213 0.35732522 -0.10606822 -384.27765 0 19300 -384.27765 -384.27765 0.014021421 0.10999252 -0.076829996 0.0089017394 -384.27765 0 19400 -384.27765 -384.27765 6.6063347e-05 0.00089587962 -0.0001576012 -0.00054008839 -384.27765 0 19500 -384.27765 -384.27765 -0.0008146336 -0.0018154696 0.00036342859 -0.00099185973 -384.27765 0 19563 -384.27765 -384.27765 2.4829914e-06 -2.4692363e-06 1.9411063e-06 7.9771041e-06 -384.27765 0 Loop time of 1.17647 on 1 procs for 948 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.277391025 -384.277650256 -384.277650256 Force two-norm initial, final = 0.311009 6.14695e-08 Force max component initial, final = 0.274181 1.33764e-08 Final line search alpha, max atom move = 1 1.33764e-08 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0303 | 1.0303 | 1.0303 | 0.0 | 87.58 Neigh | 0.035415 | 0.035415 | 0.035415 | 0.0 | 3.01 Comm | 0.02807 | 0.02807 | 0.02807 | 0.0 | 2.39 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.07 Other | | 0.08162 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 76 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19563 -384.27661 -384.27661 3.9763683 0.6572074 -0.22088726 11.492785 -384.27661 0 19600 -384.27662 -384.27662 -0.31155998 -0.165697 -0.087276827 -0.68170611 -384.27662 0 19700 -384.27662 -384.27662 -0.04302715 0.13296623 -0.069437137 -0.19261055 -384.27662 0 19800 -384.27662 -384.27662 -0.010275601 -0.01796149 0.049902418 -0.062767732 -384.27662 0 19900 -384.27662 -384.27662 -0.0021187946 -0.01206801 0.0063450395 -0.00063341288 -384.27662 0 20000 -384.27662 -384.27662 -0.0003123614 8.1925514e-05 0.00022409886 -0.0012431086 -384.27662 0 20017 -384.27662 -384.27662 -4.1642075e-06 3.1340016e-07 -7.398773e-06 -5.4072498e-06 -384.27662 0 Loop time of 0.507171 on 1 procs for 454 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.276611384 -384.276617132 -384.276617132 Force two-norm initial, final = 0.0154376 1.77769e-08 Force max component initial, final = 0.0138686 8.92834e-09 Final line search alpha, max atom move = 1 8.92834e-09 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42834 | 0.42834 | 0.42834 | 0.0 | 84.46 Neigh | 0.0027821 | 0.0027821 | 0.0027821 | 0.0 | 0.55 Comm | 0.012565 | 0.012565 | 0.012565 | 0.0 | 2.48 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.09 Other | | 0.06292 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 20017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20017 -384.28227 -384.28227 -21.574413 6.975838 -6.6958279 -65.003249 -384.28227 0 20100 -384.28233 -384.28233 -1.873996 -2.0235879 -2.4027782 -1.195622 -384.28233 0 20200 -384.28234 -384.28234 0.88585176 0.89854464 0.99086982 0.7681408 -384.28234 0 20300 -384.28234 -384.28234 0.21960527 0.18367721 0.32832466 0.14681393 -384.28234 0 20400 -384.28234 -384.28234 0.022505298 0.016020573 0.023151183 0.028344139 -384.28234 0 20500 -384.28234 -384.28234 0.00020191926 0.00049428631 0.00036881577 -0.00025734429 -384.28234 0 20600 -384.28234 -384.28234 1.5329482e-07 4.1914791e-07 -1.5945618e-06 1.6352983e-06 -384.28234 0 20700 -384.28234 -384.28234 3.6358968e-09 2.5478903e-09 1.0920769e-08 -2.5609684e-09 -384.28234 0 20744 -384.28234 -384.28234 1.798971e-09 1.8986523e-09 9.9489924e-10 2.5033613e-09 -384.28234 0 Loop time of 0.71342 on 1 procs for 727 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 = -384.282271588 -384.282336014 -384.282336014 Force two-norm initial, final = 0.0819663 4.47866e-12 Force max component initial, final = 0.0784414 3.02092e-12 Final line search alpha, max atom move = 1 3.02092e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62116 | 0.62116 | 0.62116 | 0.0 | 87.07 Neigh | 0.0068874 | 0.0068874 | 0.0068874 | 0.0 | 0.97 Comm | 0.019402 | 0.019402 | 0.019402 | 0.0 | 2.72 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.10 Other | | 0.06514 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 20744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20744 -384.29584 -384.29584 -51.734528 7.8241098 -14.477861 -148.54983 -384.29584 0 20800 -384.29612 -384.29612 -0.6604986 0.071574802 -3.7277952 1.6747246 -384.29612 0 20900 -384.29613 -384.29613 -0.00042890521 -0.0072763636 0.036964516 -0.030974868 -384.29613 0 21000 -384.29613 -384.29613 0.0061068249 -0.041127628 0.0086950546 0.050753048 -384.29613 0 21100 -384.29613 -384.29613 0.18988868 0.25113007 0.066366385 0.25216958 -384.29613 0 21200 -384.29613 -384.29613 0.0022295594 -0.00026153409 0.0030363872 0.0039138252 -384.29613 0 21300 -384.29613 -384.29613 -1.1348792e-05 -0.00023460416 3.2925737e-05 0.00016763205 -384.29613 0 21400 -384.29613 -384.29613 -4.1883509e-06 -5.3835772e-06 -3.1244077e-06 -4.0570679e-06 -384.29613 0 21500 -384.29613 -384.29613 -2.6139356e-09 -7.0539452e-09 1.0201814e-08 -1.0989675e-08 -384.29613 0 21512 -384.29613 -384.29613 -6.581936e-09 -6.4413084e-09 -3.4510044e-09 -9.8534953e-09 -384.29613 0 Loop time of 0.740985 on 1 procs for 768 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 = -384.295843691 -384.296130571 -384.296130571 Force two-norm initial, final = 0.185447 2.09542e-11 Force max component initial, final = 0.179251 1.18902e-11 Final line search alpha, max atom move = 1 1.18902e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64161 | 0.64161 | 0.64161 | 0.0 | 86.59 Neigh | 0.013793 | 0.013793 | 0.013793 | 0.0 | 1.86 Comm | 0.021167 | 0.021167 | 0.021167 | 0.0 | 2.86 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.10 Other | | 0.06353 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 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 : 21512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21512 -384.3167 -384.3167 -78.294767 11.493925 -21.443464 -224.93476 -384.3167 0 21600 -384.31735 -384.31735 -1.1242399 0.001099464 0.26106236 -3.6348814 -384.31735 0 21700 -384.31736 -384.31736 0.58201085 -0.21884036 0.31148509 1.6533878 -384.31736 0 21800 -384.31736 -384.31736 0.55339854 1.4479353 -0.082171538 0.29443184 -384.31736 0 21900 -384.31736 -384.31736 0.0053109831 -0.73880498 0.98320788 -0.22846995 -384.31736 0 22000 -384.31736 -384.31736 -0.081547074 -0.013942571 -0.1003352 -0.13036345 -384.31736 0 22100 -384.31736 -384.31736 -0.029942676 -0.018529924 -0.025628734 -0.04566937 -384.31736 0 22200 -384.31736 -384.31736 -0.0032493134 -0.00066335614 -0.001990311 -0.007094273 -384.31736 0 22300 -384.31736 -384.31736 7.4784274e-06 -8.1066311e-07 -8.809764e-06 3.2055709e-05 -384.31736 0 22400 -384.31736 -384.31736 1.1523843e-06 5.388993e-07 1.8468799e-06 1.0713737e-06 -384.31736 0 22463 -384.31736 -384.31736 -3.2003526e-09 -4.8426318e-09 5.6694864e-10 -5.3253747e-09 -384.31736 0 Loop time of 1.11741 on 1 procs for 951 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.316698212 -384.317358657 -384.317358657 Force two-norm initial, final = 0.280694 1.4801e-11 Force max component initial, final = 0.271393 6.42553e-12 Final line search alpha, max atom move = 1 6.42553e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93769 | 0.93769 | 0.93769 | 0.0 | 83.92 Neigh | 0.028927 | 0.028927 | 0.028927 | 0.0 | 2.59 Comm | 0.038568 | 0.038568 | 0.038568 | 0.0 | 3.45 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.08 Other | | 0.1112 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22463 -384.34461 -384.34461 -102.63444 17.061954 -26.86804 -298.09723 -384.34461 0 22472 -384.34573 -384.34573 -0.31407567 17.5693 -3.9524394 -14.559087 -384.34573 0 Loop time of 0.0282979 on 1 procs for 9 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 = -384.34461284 -384.345727758 -384.345727758 Force two-norm initial, final = 0.371962 0.0425921 Force max component initial, final = 0.359606 0.021189 Final line search alpha, max atom move = 4.00356e-06 8.48313e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020746 | 0.020746 | 0.020746 | 0.0 | 73.31 Neigh | 0.0045421 | 0.0045421 | 0.0045421 | 0.0 | 16.05 Comm | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.09 Other | | 0.002003 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 22472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22472 -384.37837 -384.37837 -122.79302 36.903479 -34.697251 -370.58529 -384.37837 0 22500 -384.38142 -384.38142 -26.736719 -4.9239692 -47.226861 -28.059328 -384.38142 0 22600 -384.38188 -384.38188 -9.9665927 -19.950188 -1.1736796 -8.7759108 -384.38188 0 22700 -384.3819 -384.3819 1.2023694 1.3664024 0.10616984 2.1345359 -384.3819 0 22800 -384.3819 -384.3819 0.63392114 0.054242852 1.3010735 0.54644709 -384.3819 0 22900 -384.3819 -384.3819 -0.46129729 -0.28853246 -0.32511915 -0.77024025 -384.3819 0 23000 -384.3819 -384.3819 -0.1498221 -0.0043425149 -0.31560391 -0.12951989 -384.3819 0 23100 -384.3819 -384.3819 -0.31844371 -0.27272227 -0.55123843 -0.13137041 -384.3819 0 23200 -384.3819 -384.3819 -0.02768707 -0.029744133 -0.021757719 -0.031559359 -384.3819 0 23300 -384.3819 -384.3819 -0.0016989792 -0.0049806587 -0.0021669116 0.0020506328 -384.3819 0 23400 -384.3819 -384.3819 -7.6049499e-06 -3.1563565e-05 7.8915106e-06 8.5720428e-07 -384.3819 0 23500 -384.3819 -384.3819 -5.5402911e-07 -1.0199413e-06 -1.0542114e-05 9.8999675e-06 -384.3819 0 23600 -384.3819 -384.3819 6.9084974e-08 3.850613e-08 1.3169132e-07 3.7057472e-08 -384.3819 0 23625 -384.3819 -384.3819 -4.0063538e-09 -1.1094142e-08 1.5430287e-09 -2.4679477e-09 -384.3819 0 Loop time of 2.3747 on 1 procs for 1153 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.378371597 -384.381903705 -384.381903705 Force two-norm initial, final = 0.469199 1.69449e-11 Force max component initial, final = 0.446969 1.33752e-11 Final line search alpha, max atom move = 1 1.33752e-11 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0564 | 2.0564 | 2.0564 | 0.0 | 86.60 Neigh | 0.0877 | 0.0877 | 0.0877 | 0.0 | 3.69 Comm | 0.038846 | 0.038846 | 0.038846 | 0.0 | 1.64 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0013061 | 0.0013061 | 0.0013061 | 0.0 | 0.05 Other | | 0.1902 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 123 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23625 -384.42337 -384.42337 -151.64937 14.955246 -35.995816 -433.90755 -384.42337 0 23700 -384.42586 -384.42586 -2.048414 -11.454978 16.323028 -11.013291 -384.42586 0 23800 -384.42593 -384.42593 -5.5284911 -6.2859904 -3.1015132 -7.1979698 -384.42593 0 23900 -384.42593 -384.42593 -0.12448933 -0.16400522 -0.23103075 0.021567974 -384.42593 0 24000 -384.42593 -384.42593 -0.014774789 -1.1118343 0.85670274 0.21080717 -384.42593 0 24100 -384.42593 -384.42593 -0.021891839 -0.02213944 -0.027583476 -0.015952602 -384.42593 0 24200 -384.42593 -384.42593 -0.00063421247 -0.012321898 -0.0012675107 0.011686771 -384.42593 0 24300 -384.42593 -384.42593 0.0014431872 -0.016560297 -0.011477526 0.032367384 -384.42593 0 24400 -384.42593 -384.42593 -7.864307e-05 -8.3008393e-05 -8.2248586e-05 -7.0672231e-05 -384.42593 0 24500 -384.42593 -384.42593 5.6584119e-08 6.276974e-08 4.0510669e-08 6.6471948e-08 -384.42593 0 24548 -384.42593 -384.42593 1.901563e-09 1.8190833e-09 1.9062951e-09 1.9793107e-09 -384.42593 0 Loop time of 1.43444 on 1 procs for 923 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.423368731 -384.425931683 -384.425931683 Force two-norm initial, final = 0.54085 6.41884e-12 Force max component initial, final = 0.523185 2.38681e-12 Final line search alpha, max atom move = 1 2.38681e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2129 | 1.2129 | 1.2129 | 0.0 | 84.56 Neigh | 0.061122 | 0.061122 | 0.061122 | 0.0 | 4.26 Comm | 0.035377 | 0.035377 | 0.035377 | 0.0 | 2.47 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.02 Modify | 0.0011168 | 0.0011168 | 0.0011168 | 0.0 | 0.08 Other | | 0.1237 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24548 -384.47383 -384.47383 -171.79392 12.534009 -36.79121 -491.12455 -384.47383 0 24600 -384.47701 -384.47701 2.5316504 2.3537858 -20.455113 25.696279 -384.47701 0 24700 -384.47717 -384.47717 1.4440114 2.2439118 1.3847028 0.7034195 -384.47717 0 24800 -384.47717 -384.47717 0.98732772 1.4464399 0.96696263 0.54858063 -384.47717 0 24900 -384.47717 -384.47717 0.015910103 -0.24991167 0.032567786 0.2650742 -384.47717 0 25000 -384.47717 -384.47717 0.0037067723 0.0033938608 0.0041965965 0.0035298596 -384.47717 0 25100 -384.47717 -384.47717 1.6438271e-05 1.5923196e-05 5.5996253e-05 -2.2604637e-05 -384.47717 0 25200 -384.47717 -384.47717 2.4629099e-06 8.8187413e-06 2.9813908e-06 -4.4114024e-06 -384.47717 0 25300 -384.47717 -384.47717 -4.3923292e-08 -3.7611401e-08 -5.4288649e-08 -3.9869828e-08 -384.47717 0 25316 -384.47717 -384.47717 -1.9093387e-08 -1.8552915e-08 -3.2039833e-08 -6.6874133e-09 -384.47717 0 Loop time of 1.32949 on 1 procs for 768 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.473832284 -384.477170345 -384.477170345 Force two-norm initial, final = 0.611864 4.66524e-11 Force max component initial, final = 0.59199 3.86081e-11 Final line search alpha, max atom move = 1 3.86081e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0555 | 1.0555 | 1.0555 | 0.0 | 79.39 Neigh | 0.094772 | 0.094772 | 0.094772 | 0.0 | 7.13 Comm | 0.041362 | 0.041362 | 0.041362 | 0.0 | 3.11 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.06 Other | | 0.1369 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 100 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25316 -384.5308 -384.5308 -188.17824 6.9305999 -34.31917 -537.14616 -384.5308 0 25400 -384.53479 -384.53479 1.7580911 3.9934841 -6.3356995 7.6164886 -384.53479 0 25500 -384.53486 -384.53486 -0.97155439 -0.42331424 0.73167508 -3.223024 -384.53486 0 25600 -384.53486 -384.53486 0.46281945 0.60275624 0.35402004 0.43168205 -384.53486 0 25700 -384.53486 -384.53486 -0.0071834315 -0.0041778139 -0.010789821 -0.00658266 -384.53486 0 25800 -384.53486 -384.53486 -4.5141892e-06 -1.0002251e-05 1.7458979e-06 -5.286214e-06 -384.53486 0 25900 -384.53486 -384.53486 -9.6644876e-09 -8.7791795e-09 -1.4001314e-08 -6.2129691e-09 -384.53486 0 25952 -384.53486 -384.53486 3.9207994e-09 -6.1080344e-09 2.5040698e-09 1.5366363e-08 -384.53486 0 Loop time of 0.774548 on 1 procs for 636 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.530800228 -384.534862432 -384.534862432 Force two-norm initial, final = 0.668858 2.12551e-11 Force max component initial, final = 0.647241 1.8519e-11 Final line search alpha, max atom move = 1 1.8519e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61129 | 0.61129 | 0.61129 | 0.0 | 78.92 Neigh | 0.058462 | 0.058462 | 0.058462 | 0.0 | 7.55 Comm | 0.020381 | 0.020381 | 0.020381 | 0.0 | 2.63 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.08 Other | | 0.0837 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 95 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25952 -384.59298 -384.59298 -199.19412 -2.7460671 -27.522881 -567.3134 -384.59298 0 26000 -384.59741 -384.59741 13.121134 -22.987152 36.547452 25.803103 -384.59741 0 26100 -384.59759 -384.59759 -17.847364 -25.348771 -10.327577 -17.865745 -384.59759 0 26200 -384.59759 -384.59759 -0.54861437 -1.8682104 0.40334879 -0.18098151 -384.59759 0 26300 -384.5976 -384.5976 -0.23239197 0.091981537 -0.14022667 -0.64893079 -384.5976 0 26391 -384.5976 -384.5976 -0.0071545602 -0.0450772 0.015338668 0.0082748518 -384.5976 0 Loop time of 0.564413 on 1 procs for 439 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.592983968 -384.597595224 -384.597595224 Force two-norm initial, final = 0.706173 6.07905e-05 Force max component initial, final = 0.683342 5.42645e-05 Final line search alpha, max atom move = 1 5.42645e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.462 | 0.462 | 0.462 | 0.0 | 81.86 Neigh | 0.036052 | 0.036052 | 0.036052 | 0.0 | 6.39 Comm | 0.014203 | 0.014203 | 0.014203 | 0.0 | 2.52 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.07 Other | | 0.05168 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26391 -384.65824 -384.65824 -202.85617 -17.354885 -15.247042 -575.96658 -384.65824 0 26400 -384.66167 -384.66167 -47.073852 25.563411 -131.75372 -35.031251 -384.66167 0 26500 -384.66306 -384.66306 -10.614408 -28.062631 2.2563842 -6.0369767 -384.66306 0 26600 -384.66308 -384.66308 0.28214974 0.35854874 1.2333992 -0.74549866 -384.66308 0 26700 -384.66308 -384.66308 -0.3413875 -0.60685128 0.70199547 -1.1193067 -384.66308 0 26800 -384.66308 -384.66308 0.03297197 0.066674171 -0.063945808 0.096187547 -384.66308 0 26900 -384.66308 -384.66308 0.020859497 0.010396733 0.025686378 0.02649538 -384.66308 0 27000 -384.66308 -384.66308 0.017208206 0.0048418314 0.040375285 0.0064075011 -384.66308 0 27100 -384.66308 -384.66308 0.00058308746 0.00056259085 0.00066688437 0.00051978715 -384.66308 0 27191 -384.66308 -384.66308 -2.1549133e-07 -4.6934055e-07 -6.8064345e-07 5.0351002e-07 -384.66308 0 Loop time of 1.20823 on 1 procs for 800 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.658242243 -384.663078064 -384.663078064 Force two-norm initial, final = 0.717127 1.71526e-09 Force max component initial, final = 0.693507 8.19237e-10 Final line search alpha, max atom move = 1 8.19237e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0565 | 1.0565 | 1.0565 | 0.0 | 87.44 Neigh | 0.039908 | 0.039908 | 0.039908 | 0.0 | 3.30 Comm | 0.02499 | 0.02499 | 0.02499 | 0.0 | 2.07 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.06 Other | | 0.0859 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27191 -384.72341 -384.72341 -196.97903 -37.180097 3.4363643 -557.19335 -384.72341 0 27200 -384.72669 -384.72669 -62.408833 -162.76513 11.537006 -35.998375 -384.72669 0 27300 -384.728 -384.728 2.1605719 1.6859527 8.2192209 -3.4234579 -384.728 0 27400 -384.72801 -384.72801 -0.47454107 -0.62798149 0.29178855 -1.0874303 -384.72801 0 27500 -384.72801 -384.72801 -0.8735424 -0.73797902 -1.3036695 -0.57897864 -384.72801 0 27600 -384.72801 -384.72801 0.38517862 0.35837584 0.55672982 0.24043021 -384.72801 0 27700 -384.72801 -384.72801 0.073335926 -0.080837543 0.18791367 0.11293165 -384.72801 0 27800 -384.72801 -384.72801 0.02528932 0.032576103 -0.0005820821 0.043873939 -384.72801 0 27900 -384.72801 -384.72801 -0.0012127961 -0.022134256 -0.018038476 0.036534344 -384.72801 0 28000 -384.72801 -384.72801 -0.00032702633 -0.00051479901 -7.0045125e-05 -0.00039623484 -384.72801 0 28100 -384.72801 -384.72801 3.1137817e-06 1.4858718e-05 -2.5455692e-05 1.9938319e-05 -384.72801 0 28200 -384.72801 -384.72801 -5.3918171e-09 3.6483697e-09 -6.7362893e-09 -1.3087532e-08 -384.72801 0 28298 -384.72801 -384.72801 8.2884674e-09 -3.4867978e-09 -9.2287658e-09 3.7580966e-08 -384.72801 0 Loop time of 1.29632 on 1 procs for 1107 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.723409145 -384.728007402 -384.728007402 Force two-norm initial, final = 0.695172 4.68563e-11 Force max component initial, final = 0.67066 4.52458e-11 Final line search alpha, max atom move = 1 4.52458e-11 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1101 | 1.1101 | 1.1101 | 0.0 | 85.63 Neigh | 0.033435 | 0.033435 | 0.033435 | 0.0 | 2.58 Comm | 0.03384 | 0.03384 | 0.03384 | 0.0 | 2.61 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 0.09 Other | | 0.1176 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28298 -384.78416 -384.78416 -179.0773 -60.128427 28.887279 -505.99075 -384.78416 0 28300 -384.78438 -384.78438 -47.661421 -73.795724 -75.286342 6.0978029 -384.78438 0 28400 -384.7887 -384.7887 -6.998454 -5.6069415 -6.6329672 -8.7554533 -384.7887 0 28500 -384.78871 -384.78871 -0.61583407 -1.2710112 -1.4272536 0.85076255 -384.78871 0 28600 -384.78871 -384.78871 0.94377974 1.0079231 2.1102788 -0.28686275 -384.78871 0 28700 -384.78871 -384.78871 0.02449262 0.0002913782 0.12613856 -0.052952076 -384.78871 0 28800 -384.78871 -384.78871 -0.15927504 -0.091041607 -0.17682093 -0.2099626 -384.78871 0 28900 -384.78871 -384.78871 -0.0016765906 -0.00570952 0.0085365995 -0.0078568513 -384.78871 0 29000 -384.78871 -384.78871 -0.02564713 -0.028730041 -0.022005588 -0.026205761 -384.78871 0 29100 -384.78871 -384.78871 6.3131173e-05 -0.00044462051 0.00072100066 -8.6986633e-05 -384.78871 0 29106 -384.78871 -384.78871 2.806135e-05 -6.874084e-06 7.4003213e-05 1.7054921e-05 -384.78871 0 Loop time of 0.828857 on 1 procs for 808 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 = -384.78416015 -384.788709098 -384.788709098 Force two-norm initial, final = 0.635545 1.66707e-07 Force max component initial, final = 0.608829 8.90071e-08 Final line search alpha, max atom move = 1 8.90071e-08 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69428 | 0.69428 | 0.69428 | 0.0 | 83.76 Neigh | 0.037291 | 0.037291 | 0.037291 | 0.0 | 4.50 Comm | 0.024604 | 0.024604 | 0.024604 | 0.0 | 2.97 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.09 Other | | 0.07174 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 83 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29106 -384.83718 -384.83718 -151.88067 -92.505045 60.089599 -423.22656 -384.83718 0 29200 -384.84055 -384.84055 -11.652784 11.435552 -17.89634 -28.497563 -384.84055 0 29300 -384.84061 -384.84061 -0.15286836 0.23347269 -0.72338377 0.031305987 -384.84061 0 29400 -384.84061 -384.84061 -0.29405102 -0.21167936 -1.0295536 0.3590799 -384.84061 0 29500 -384.84061 -384.84061 0.0042799076 -0.080664043 0.0092583972 0.084245369 -384.84061 0 29593 -384.84061 -384.84061 -0.0020092484 -0.0031932708 -0.036102358 0.033267883 -384.84061 0 Loop time of 0.761544 on 1 procs for 487 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.837183443 -384.840606864 -384.840606864 Force two-norm initial, final = 0.544164 8.67549e-05 Force max component initial, final = 0.509097 4.34088e-05 Final line search alpha, max atom move = 1 4.34088e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62865 | 0.62865 | 0.62865 | 0.0 | 82.55 Neigh | 0.057877 | 0.057877 | 0.057877 | 0.0 | 7.60 Comm | 0.015976 | 0.015976 | 0.015976 | 0.0 | 2.10 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.06 Other | | 0.05849 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29593 -384.8774 -384.8774 -113.796 -123.79029 94.517414 -312.11511 -384.8774 0 29600 -384.87846 -384.87846 -27.694194 -89.185599 15.633654 -9.5306374 -384.87846 0 29700 -384.8789 -384.8789 -3.1414189 1.9061946 -14.966254 3.6358021 -384.8789 0 29800 -384.87891 -384.87891 0.10657929 -0.051096922 0.36953143 0.0013033665 -384.87891 0 29900 -384.87891 -384.87891 0.044613146 0.1716443 0.029339235 -0.067144102 -384.87891 0 30000 -384.87891 -384.87891 -0.0009692602 -0.0011438302 -0.0024378008 0.00067385037 -384.87891 0 30100 -384.87891 -384.87891 -1.5426763e-05 -1.7587751e-05 -1.2825407e-05 -1.586713e-05 -384.87891 0 30200 -384.87891 -384.87891 -2.7392581e-08 1.0964061e-07 -1.3864721e-07 -5.3171141e-08 -384.87891 0 30280 -384.87891 -384.87891 -4.195214e-09 -2.7159499e-08 -1.5130394e-08 2.9704251e-08 -384.87891 0 Loop time of 0.699346 on 1 procs for 687 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 = -384.877398534 -384.878910669 -384.878910669 Force two-norm initial, final = 0.432224 5.34462e-11 Force max component initial, final = 0.375355 3.57296e-11 Final line search alpha, max atom move = 1 3.57296e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59322 | 0.59322 | 0.59322 | 0.0 | 84.82 Neigh | 0.025597 | 0.025597 | 0.025597 | 0.0 | 3.66 Comm | 0.020422 | 0.020422 | 0.020422 | 0.0 | 2.92 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.09 Other | | 0.05931 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19531 ave 19531 max 19531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19531 Ave neighs/atom = 168.371 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30280 -384.90072 -384.90072 -66.563993 -144.18087 127.79163 -183.30274 -384.90072 0 30300 -384.9012 -384.9012 -24.989278 -7.9710761 -30.614681 -36.382078 -384.9012 0 30400 -384.90128 -384.90128 -2.000115 3.5937975 -8.0577098 -1.5364327 -384.90128 0 30500 -384.90128 -384.90128 0.08728648 0.04813609 0.027340272 0.18638308 -384.90128 0 30600 -384.90128 -384.90128 0.12846857 0.42249612 0.058070061 -0.095160469 -384.90128 0 30700 -384.90128 -384.90128 0.06591989 0.063202533 0.071087772 0.063469366 -384.90128 0 30800 -384.90128 -384.90128 0.013370726 0.0024182325 0.021830245 0.015863702 -384.90128 0 30900 -384.90128 -384.90128 0.022756449 0.035889905 0.018855757 0.013523683 -384.90128 0 31000 -384.90128 -384.90128 -0.0091739054 0.0027563437 -0.011685874 -0.018592186 -384.90128 0 31100 -384.90128 -384.90128 9.3855639e-05 -0.00021556677 9.9005593e-05 0.00039812809 -384.90128 0 31200 -384.90128 -384.90128 6.5406906e-05 4.6698271e-05 8.9427788e-05 6.009466e-05 -384.90128 0 31227 -384.90128 -384.90128 5.7707295e-05 4.2239789e-05 7.0021603e-05 6.0860494e-05 -384.90128 0 Loop time of 1.08408 on 1 procs for 947 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.900717226 -384.901283624 -384.901283624 Force two-norm initial, final = 0.325818 1.23183e-07 Force max component initial, final = 0.220408 8.4162e-08 Final line search alpha, max atom move = 1 8.4162e-08 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93618 | 0.93618 | 0.93618 | 0.0 | 86.36 Neigh | 0.036757 | 0.036757 | 0.036757 | 0.0 | 3.39 Comm | 0.028425 | 0.028425 | 0.028425 | 0.0 | 2.62 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.09 Other | | 0.08158 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19575 ave 19575 max 19575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19575 Ave neighs/atom = 168.75 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31227 -384.908 -384.908 -20.334663 -159.46186 154.30831 -55.85044 -384.908 0 31300 -384.90812 -384.90812 -3.2567929 -3.4167373 -4.1647807 -2.1888608 -384.90812 0 31400 -384.90812 -384.90812 -0.20462514 -0.25395044 -0.091068862 -0.26885612 -384.90812 0 31500 -384.90812 -384.90812 -0.035404669 -0.026359023 0.024866983 -0.10472197 -384.90812 0 31600 -384.90812 -384.90812 -0.063116019 -0.11165861 -0.055707322 -0.02198212 -384.90812 0 31700 -384.90812 -384.90812 0.0015740059 0.00024205891 0.0037670529 0.00071290597 -384.90812 0 31800 -384.90812 -384.90812 -1.602571e-05 -1.6354743e-05 6.6962474e-06 -3.8418633e-05 -384.90812 0 31900 -384.90812 -384.90812 -4.0606688e-07 -4.3519616e-07 -8.8710085e-07 1.0409637e-07 -384.90812 0 31955 -384.90812 -384.90812 7.9669613e-09 -4.5888106e-08 3.1488559e-08 3.8300432e-08 -384.90812 0 Loop time of 0.744501 on 1 procs for 728 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 = -384.90799521 -384.908117609 -384.908117609 Force two-norm initial, final = 0.275997 1.38222e-10 Force max component initial, final = 0.191724 5.51866e-11 Final line search alpha, max atom move = 1 5.51866e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64852 | 0.64852 | 0.64852 | 0.0 | 87.11 Neigh | 0.0083473 | 0.0083473 | 0.0083473 | 0.0 | 1.12 Comm | 0.020829 | 0.020829 | 0.020829 | 0.0 | 2.80 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.10 Other | | 0.06595 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 31955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31955 -384.90584 -384.90584 6.9396467 2.3664837 -0.42354582 18.876002 -384.90584 0 32000 -384.90585 -384.90585 0.27469736 0.18838887 0.029872355 0.60583085 -384.90585 0 32100 -384.90585 -384.90585 -0.053464917 -0.13608845 -0.23060347 0.20629717 -384.90585 0 32200 -384.90585 -384.90585 -0.064386374 -0.25971349 -0.087702887 0.15425725 -384.90585 0 32300 -384.90585 -384.90585 -0.10250102 -0.085672563 -0.16310263 -0.058727884 -384.90585 0 32400 -384.90585 -384.90585 0.001467006 0.0047139889 0.00073865173 -0.0010516226 -384.90585 0 32500 -384.90585 -384.90585 3.3024384e-06 8.7884095e-06 1.375875e-07 9.8131833e-07 -384.90585 0 32534 -384.90585 -384.90585 5.5736937e-06 6.3465805e-06 4.4760947e-06 5.8984059e-06 -384.90585 0 Loop time of 0.7292 on 1 procs for 579 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.905840358 -384.90584565 -384.90584565 Force two-norm initial, final = 0.023748 1.38951e-08 Force max component initial, final = 0.0226943 7.63049e-09 Final line search alpha, max atom move = 1 7.63049e-09 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62825 | 0.62825 | 0.62825 | 0.0 | 86.16 Neigh | 0.0023484 | 0.0023484 | 0.0023484 | 0.0 | 0.32 Comm | 0.016243 | 0.016243 | 0.016243 | 0.0 | 2.23 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.08 Other | | 0.08168 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 32534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32534 -384.89887 -384.89887 21.307319 -162.9129 168.99384 57.841018 -384.89887 0 32600 -384.899 -384.899 1.6044371 2.363652 0.93040149 1.5192578 -384.899 0 32700 -384.899 -384.899 -0.17059939 -0.12957767 -0.17042519 -0.21179529 -384.899 0 32800 -384.899 -384.899 -0.034008681 -0.040869725 -0.025409628 -0.035746692 -384.899 0 32844 -384.899 -384.899 -0.015373034 -0.0040050644 -0.030454443 -0.011659595 -384.899 0 Loop time of 0.472575 on 1 procs for 310 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.898874367 -384.898997313 -384.898997313 Force two-norm initial, final = 0.291454 5.63701e-05 Force max component initial, final = 0.203181 3.66051e-05 Final line search alpha, max atom move = 1 3.66051e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43181 | 0.43181 | 0.43181 | 0.0 | 91.37 Neigh | 0.0053296 | 0.0053296 | 0.0053296 | 0.0 | 1.13 Comm | 0.0085824 | 0.0085824 | 0.0085824 | 0.0 | 1.82 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.07 Other | | 0.02647 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32844 -384.88256 -384.88256 50.512698 -156.86701 171.95098 136.45412 -384.88256 0 32900 -384.88288 -384.88288 -1.0544037 -5.9816477 7.7123213 -4.8938847 -384.88288 0 33000 -384.88289 -384.88289 0.13729626 0.12927867 0.057232109 0.22537802 -384.88289 0 33100 -384.88289 -384.88289 0.16391277 0.47887357 0.06843128 -0.055566541 -384.88289 0 33200 -384.88289 -384.88289 0.29250898 0.25330663 0.23634788 0.38787242 -384.88289 0 33300 -384.88289 -384.88289 0.00021720831 0.0020873158 -0.0020936758 0.000657985 -384.88289 0 33400 -384.88289 -384.88289 4.9909161e-05 0.00016013224 -0.00013194802 0.00012154325 -384.88289 0 33500 -384.88289 -384.88289 0.00047875867 0.00029993796 0.00059480803 0.00054153001 -384.88289 0 33559 -384.88289 -384.88289 8.5314091e-08 -4.6202449e-05 3.675209e-05 9.7063011e-06 -384.88289 0 Loop time of 0.724389 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.882559705 -384.882888708 -384.882888708 Force two-norm initial, final = 0.327665 7.21453e-08 Force max component initial, final = 0.206742 5.55733e-08 Final line search alpha, max atom move = 1 5.55733e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62497 | 0.62497 | 0.62497 | 0.0 | 86.28 Neigh | 0.014095 | 0.014095 | 0.014095 | 0.0 | 1.95 Comm | 0.020659 | 0.020659 | 0.020659 | 0.0 | 2.85 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.10 Other | | 0.06383 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 33559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33559 -384.86124 -384.86124 67.181264 -142.03985 163.06347 180.52017 -384.86124 0 33600 -384.86173 -384.86173 -12.951418 -41.337269 0.33867305 2.1443409 -384.86173 0 33700 -384.86175 -384.86175 0.20064548 0.60088904 -0.93240113 0.93344853 -384.86175 0 33800 -384.86175 -384.86175 0.14670199 0.20065241 0.56955928 -0.33010572 -384.86175 0 33900 -384.86175 -384.86175 0.0088067584 -0.020646675 0.017025784 0.030041167 -384.86175 0 34000 -384.86175 -384.86175 6.523983e-06 8.4712712e-05 4.3081801e-05 -0.00010822256 -384.86175 0 34100 -384.86175 -384.86175 9.6892902e-08 4.114948e-07 1.0398299e-06 -1.160646e-06 -384.86175 0 34120 -384.86175 -384.86175 2.2787692e-07 -1.1947162e-06 2.0308585e-06 -1.5251153e-07 -384.86175 0 Loop time of 0.687299 on 1 procs for 561 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.861243882 -384.861750638 -384.861750638 Force two-norm initial, final = 0.344063 2.89944e-09 Force max component initial, final = 0.217059 2.44162e-09 Final line search alpha, max atom move = 1 2.44162e-09 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59471 | 0.59471 | 0.59471 | 0.0 | 86.53 Neigh | 0.018204 | 0.018204 | 0.018204 | 0.0 | 2.65 Comm | 0.025166 | 0.025166 | 0.025166 | 0.0 | 3.66 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.08 Other | | 0.04857 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 39 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34120 -384.83824 -384.83824 74.41019 -118.00317 146.80707 194.42666 -384.83824 0 34200 -384.83879 -384.83879 -11.445477 -5.425821 -17.664819 -11.24579 -384.83879 0 34300 -384.83879 -384.83879 0.090464354 -0.85032299 1.393573 -0.27185694 -384.83879 0 34400 -384.83879 -384.83879 0.71300363 0.70242636 0.35918044 1.0774041 -384.83879 0 34500 -384.83879 -384.83879 -0.044641507 -0.059889723 -0.033104409 -0.04093039 -384.83879 0 34600 -384.83879 -384.83879 -0.00014125756 -0.00022106431 -0.0025744692 0.0023717608 -384.83879 0 34700 -384.83879 -384.83879 -3.3564347e-07 -1.751687e-05 1.4084343e-05 2.4255961e-06 -384.83879 0 34800 -384.83879 -384.83879 -1.5028874e-08 5.551867e-08 -4.2798547e-07 3.2738017e-07 -384.83879 0 34862 -384.83879 -384.83879 1.2922053e-08 7.235262e-09 9.4658723e-09 2.2065026e-08 -384.83879 0 Loop time of 1.43394 on 1 procs for 742 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.838239779 -384.838794279 -384.838794279 Force two-norm initial, final = 0.331805 3.44198e-11 Force max component initial, final = 0.233801 2.65308e-11 Final line search alpha, max atom move = 1 2.65308e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1819 | 1.1819 | 1.1819 | 0.0 | 82.42 Neigh | 0.029263 | 0.029263 | 0.029263 | 0.0 | 2.04 Comm | 0.040545 | 0.040545 | 0.040545 | 0.0 | 2.83 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.06 Other | | 0.1813 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274 ave 4274 max 4274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34862 -384.81704 -384.81704 69.955561 -92.166853 121.43203 180.6015 -384.81704 0 34900 -384.81747 -384.81747 -4.2310287 -14.295911 -9.7158218 11.318646 -384.81747 0 35000 -384.8175 -384.8175 -1.4367277 -1.7524201 -2.6255072 0.067744329 -384.8175 0 35100 -384.8175 -384.8175 0.069623385 0.060057025 0.27563362 -0.12682049 -384.8175 0 35200 -384.8175 -384.8175 0.15589433 0.060768284 0.31295388 0.093960834 -384.8175 0 35300 -384.8175 -384.8175 -0.044368412 -0.029831277 -0.052831897 -0.05044206 -384.8175 0 35400 -384.8175 -384.8175 -0.030756859 -0.036727874 -0.019457156 -0.036085546 -384.8175 0 35500 -384.8175 -384.8175 -0.034626315 -0.042000132 -0.020081053 -0.041797759 -384.8175 0 35600 -384.8175 -384.8175 -0.0025913165 -0.0027317873 -0.0024695663 -0.002572596 -384.8175 0 35700 -384.8175 -384.8175 -3.1632269e-09 1.4909172e-07 5.9048578e-08 -2.1762997e-07 -384.8175 0 35788 -384.8175 -384.8175 -7.566259e-09 -1.1116387e-08 -7.3422792e-09 -4.2401109e-09 -384.8175 0 Loop time of 2.01007 on 1 procs for 926 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.817036069 -384.817499862 -384.817499862 Force two-norm initial, final = 0.290295 1.93236e-11 Force max component initial, final = 0.217197 1.33729e-11 Final line search alpha, max atom move = 1 1.33729e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7522 | 1.7522 | 1.7522 | 0.0 | 87.17 Neigh | 0.037654 | 0.037654 | 0.037654 | 0.0 | 1.87 Comm | 0.084506 | 0.084506 | 0.084506 | 0.0 | 4.20 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.0011647 | 0.0011647 | 0.0011647 | 0.0 | 0.06 Other | | 0.1343 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4273 ave 4273 max 4273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35788 -384.80079 -384.80079 53.92812 -69.126836 88.71943 142.19177 -384.80079 0 35800 -384.80102 -384.80102 -2.2822053 -38.326112 65.439003 -33.959507 -384.80102 0 35900 -384.80108 -384.80108 5.6355718 4.5967601 8.9960316 3.3139237 -384.80108 0 36000 -384.80108 -384.80108 0.69182419 0.90886544 0.90509765 0.26150949 -384.80108 0 36100 -384.80108 -384.80108 0.1130239 0.05720972 0.021485244 0.26037674 -384.80108 0 36200 -384.80108 -384.80108 -0.00041044799 0.011287503 -0.015391693 0.002872846 -384.80108 0 36300 -384.80108 -384.80108 -0.0001277653 -9.630995e-05 -0.00012847285 -0.0001585131 -384.80108 0 36400 -384.80108 -384.80108 -3.6675916e-07 -3.5672302e-07 -1.9366033e-07 -5.4989414e-07 -384.80108 0 36500 -384.80108 -384.80108 -7.8003566e-10 6.0170113e-09 -1.4485047e-08 6.127929e-09 -384.80108 0 36541 -384.80108 -384.80108 -4.1323137e-09 -6.6491581e-09 -3.1277998e-09 -2.6199833e-09 -384.80108 0 Loop time of 1.3552 on 1 procs for 753 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.800786817 -384.801076842 -384.801076842 Force two-norm initial, final = 0.223014 1.11857e-11 Force max component initial, final = 0.171021 7.99901e-12 Final line search alpha, max atom move = 1 7.99901e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1319 | 1.1319 | 1.1319 | 0.0 | 83.53 Neigh | 0.05675 | 0.05675 | 0.05675 | 0.0 | 4.19 Comm | 0.042119 | 0.042119 | 0.042119 | 0.0 | 3.11 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.06 Other | | 0.1234 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36541 -384.79028 -384.79028 35.170273 -43.235894 57.070707 91.676005 -384.79028 0 36600 -384.79041 -384.79041 -0.43270674 -0.33074398 0.26935528 -1.2367315 -384.79041 0 36700 -384.79041 -384.79041 0.0028930504 -0.1472414 0.018045686 0.13787487 -384.79041 0 36800 -384.79041 -384.79041 -0.12682753 -0.21793679 0.071787222 -0.23433304 -384.79041 0 36900 -384.79041 -384.79041 0.028807302 0.029873892 0.024141227 0.032406785 -384.79041 0 37000 -384.79041 -384.79041 -0.0045074359 0.0009801859 0.018221378 -0.032723872 -384.79041 0 37100 -384.79041 -384.79041 1.7252788e-05 0.00013948261 8.1635991e-05 -0.00016936024 -384.79041 0 37200 -384.79041 -384.79041 1.029824e-05 -1.2334217e-06 1.9042531e-05 1.3085611e-05 -384.79041 0 37300 -384.79041 -384.79041 1.3629557e-07 7.6978977e-08 1.0902661e-07 2.2288113e-07 -384.79041 0 37379 -384.79041 -384.79041 -1.7061832e-08 -1.8999372e-08 -1.1064803e-08 -2.1121322e-08 -384.79041 0 Loop time of 0.843334 on 1 procs for 838 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 = -384.790284562 -384.790409433 -384.790409433 Force two-norm initial, final = 0.143261 3.67671e-11 Force max component initial, final = 0.110271 2.54045e-11 Final line search alpha, max atom move = 1 2.54045e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73154 | 0.73154 | 0.73154 | 0.0 | 86.74 Neigh | 0.01421 | 0.01421 | 0.01421 | 0.0 | 1.68 Comm | 0.023555 | 0.023555 | 0.023555 | 0.0 | 2.79 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.10 Other | | 0.07305 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 37379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37379 -384.78648 -384.78648 12.881111 -16.683926 20.057219 35.270039 -384.78648 0 37400 -384.7865 -384.7865 2.1903482 3.8998163 -0.97113339 3.6423618 -384.7865 0 37500 -384.7865 -384.7865 1.1246951 0.8404587 2.6681572 -0.13453068 -384.7865 0 37600 -384.7865 -384.7865 0.13305042 0.19661101 0.21254731 -0.010007049 -384.7865 0 37700 -384.7865 -384.7865 0.085086741 0.18017873 0.11174244 -0.036660945 -384.7865 0 37800 -384.7865 -384.7865 -0.00077139065 -0.0010362647 -0.00039526338 -0.00088264385 -384.7865 0 37802 -384.7865 -384.7865 0.00029180128 0.00044570388 7.9183413e-05 0.00035051656 -384.7865 0 Loop time of 0.526914 on 1 procs for 423 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.786482498 -384.786504365 -384.786504365 Force two-norm initial, final = 0.0543251 9.42318e-07 Force max component initial, final = 0.0424263 5.36164e-07 Final line search alpha, max atom move = 1 5.36164e-07 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45672 | 0.45672 | 0.45672 | 0.0 | 86.68 Neigh | 0.00705 | 0.00705 | 0.00705 | 0.0 | 1.34 Comm | 0.027694 | 0.027694 | 0.027694 | 0.0 | 5.26 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.07 Other | | 0.03498 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 37802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37802 -384.78895 -384.78895 -7.4421734 10.551105 -10.500617 -22.377008 -384.78895 0 37900 -384.78896 -384.78896 0.26915501 0.49595837 0.60234048 -0.29083382 -384.78896 0 38000 -384.78896 -384.78896 0.58938914 0.74234092 0.77264202 0.25318449 -384.78896 0 38100 -384.78896 -384.78896 0.05087246 -0.020164541 -0.085974723 0.25875665 -384.78896 0 38200 -384.78896 -384.78896 0.0016772802 0.0021646905 0.0024158528 0.00045129715 -384.78896 0 38300 -384.78896 -384.78896 -1.9305666e-05 0.00041741055 0.00052237523 -0.00099770278 -384.78896 0 38400 -384.78896 -384.78896 -5.0781496e-08 -2.5444072e-07 -3.5898099e-07 4.6107722e-07 -384.78896 0 38500 -384.78896 -384.78896 -8.9237646e-10 -2.2537568e-08 9.9731699e-09 9.8872688e-09 -384.78896 0 38528 -384.78896 -384.78896 -5.6601403e-10 -1.1807109e-09 1.1210595e-09 -1.6383907e-09 -384.78896 0 Loop time of 0.724877 on 1 procs for 726 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 = -384.788946555 -384.788957049 -384.788957049 Force two-norm initial, final = 0.0334992 3.61962e-12 Force max component initial, final = 0.0269178 1.97088e-12 Final line search alpha, max atom move = 1 1.97088e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63536 | 0.63536 | 0.63536 | 0.0 | 87.65 Neigh | 0.0039568 | 0.0039568 | 0.0039568 | 0.0 | 0.55 Comm | 0.019835 | 0.019835 | 0.019835 | 0.0 | 2.74 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.09 Other | | 0.06488 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 38528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38528 -384.79771 -384.79771 -27.724911 36.791947 -43.52401 -76.442669 -384.79771 0 38600 -384.79797 -384.79797 1.6246157 -1.0821071 4.0285116 1.9274426 -384.79797 0 38700 -384.79797 -384.79797 0.51985039 0.58168686 -0.11711037 1.0949747 -384.79797 0 38800 -384.79797 -384.79797 1.1552319 0.19341349 1.484059 1.7882231 -384.79797 0 38900 -384.79797 -384.79797 -0.56046491 -0.51280333 -0.62522752 -0.54336386 -384.79797 0 39000 -384.79797 -384.79797 0.048884834 0.089547948 -0.00035931534 0.057465868 -384.79797 0 39100 -384.79797 -384.79797 0.18996739 0.099372453 0.21903042 0.25149931 -384.79797 0 39200 -384.79797 -384.79797 0.12669003 0.23646315 -0.035344909 0.17895184 -384.79797 0 39300 -384.79797 -384.79797 -0.051013398 -0.072982932 -0.03035414 -0.049703122 -384.79797 0 39400 -384.79797 -384.79797 -0.00035118243 -0.00045610819 -0.00036102183 -0.00023641728 -384.79797 0 39500 -384.79797 -384.79797 3.699729e-08 -7.0176684e-07 -4.2759559e-07 1.2403543e-06 -384.79797 0 39564 -384.79797 -384.79797 1.1354869e-07 3.4007306e-07 1.9319021e-07 -1.926172e-07 -384.79797 0 Loop time of 1.14096 on 1 procs for 1036 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.797709635 -384.797969752 -384.797969752 Force two-norm initial, final = 0.11754 6.73478e-10 Force max component initial, final = 0.0919535 4.09029e-10 Final line search alpha, max atom move = 1 4.09029e-10 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98151 | 0.98151 | 0.98151 | 0.0 | 86.03 Neigh | 0.0081675 | 0.0081675 | 0.0081675 | 0.0 | 0.72 Comm | 0.027554 | 0.027554 | 0.027554 | 0.0 | 2.42 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.09 Other | | 0.1225 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 39564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39564 -384.81243 -384.81243 -46.005048 62.420987 -75.103936 -125.3322 -384.81243 0 39600 -384.81265 -384.81265 -10.587023 -8.9140144 -19.560804 -3.2862493 -384.81265 0 39700 -384.81267 -384.81267 0.031402627 -0.49839177 0.63630399 -0.043704342 -384.81267 0 39800 -384.81267 -384.81267 0.20258609 0.19295364 -0.19544962 0.61025424 -384.81267 0 39900 -384.81267 -384.81267 -0.16778652 -0.010561382 -0.3186521 -0.17414609 -384.81267 0 40000 -384.81267 -384.81267 -0.009667226 -0.0028512446 -0.003205941 -0.022944492 -384.81267 0 40058 -384.81267 -384.81267 -0.0049783236 -0.012522718 0.0035238176 -0.0059360702 -384.81267 0 Loop time of 0.901242 on 1 procs for 494 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.812432215 -384.812669047 -384.812669047 Force two-norm initial, final = 0.195577 3.37549e-05 Force max component initial, final = 0.150757 1.50601e-05 Final line search alpha, max atom move = 1 1.50601e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74774 | 0.74774 | 0.74774 | 0.0 | 82.97 Neigh | 0.055408 | 0.055408 | 0.055408 | 0.0 | 6.15 Comm | 0.016526 | 0.016526 | 0.016526 | 0.0 | 1.83 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.06 Other | | 0.08092 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40058 -384.83167 -384.83167 -60.326334 86.396973 -104.95364 -162.42233 -384.83167 0 40100 -384.8324 -384.8324 -5.2315947 11.586098 -24.166577 -3.1143049 -384.8324 0 40200 -384.83241 -384.83241 -0.24777383 -0.077342315 -0.20149838 -0.46448079 -384.83241 0 40300 -384.83241 -384.83241 -0.11914411 -0.17811997 -0.12072339 -0.058588974 -384.83241 0 40400 -384.83241 -384.83241 -0.018301818 0.0016903906 -0.054678698 -0.001917147 -384.83241 0 40500 -384.83241 -384.83241 -0.0050115975 -0.0054856178 -0.0052304507 -0.0043187239 -384.83241 0 40600 -384.83241 -384.83241 -9.401427e-05 -0.00014100495 -0.00012630687 -1.4730989e-05 -384.83241 0 40700 -384.83241 -384.83241 -8.9476002e-07 -7.3189384e-06 1.3083876e-06 3.3262707e-06 -384.83241 0 40728 -384.83241 -384.83241 -2.9030265e-06 -3.7794891e-06 -2.5943675e-06 -2.335223e-06 -384.83241 0 Loop time of 1.21272 on 1 procs for 670 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.831669491 -384.832414901 -384.832414901 Force two-norm initial, final = 0.260363 6.19517e-09 Force max component initial, final = 0.195358 4.54463e-09 Final line search alpha, max atom move = 1 4.54463e-09 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0333 | 1.0333 | 1.0333 | 0.0 | 85.21 Neigh | 0.021352 | 0.021352 | 0.021352 | 0.0 | 1.76 Comm | 0.033191 | 0.033191 | 0.033191 | 0.0 | 2.74 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.06 Other | | 0.1239 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40728 -384.85404 -384.85404 -68.219799 108.87909 -131.36361 -182.17487 -384.85404 0 40800 -384.85454 -384.85454 6.6843947 7.3213307 13.07181 -0.33995696 -384.85454 0 40900 -384.85455 -384.85455 -0.053118297 -0.67374699 0.88109954 -0.36670744 -384.85455 0 41000 -384.85455 -384.85455 0.03619957 -0.11733083 -0.073000701 0.29893024 -384.85455 0 41100 -384.85455 -384.85455 0.0014240023 0.051424169 0.028990902 -0.076143065 -384.85455 0 41200 -384.85455 -384.85455 0.00054713804 -0.00011207896 0.001811776 -5.8282958e-05 -384.85455 0 41243 -384.85455 -384.85455 -0.0027834751 0.0023190385 -0.0056756271 -0.0049938366 -384.85455 0 Loop time of 1.07207 on 1 procs for 515 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.8540374 -384.854553615 -384.854553615 Force two-norm initial, final = 0.306226 9.52237e-06 Force max component initial, final = 0.219097 6.82627e-06 Final line search alpha, max atom move = 1 6.82627e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94523 | 0.94523 | 0.94523 | 0.0 | 88.17 Neigh | 0.054998 | 0.054998 | 0.054998 | 0.0 | 5.13 Comm | 0.018288 | 0.018288 | 0.018288 | 0.0 | 1.71 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.05 Other | | 0.05289 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41243 -384.87538 -384.87538 -64.559406 132.90895 -150.70373 -175.88344 -384.87538 0 41300 -384.87587 -384.87587 -0.94784065 0.77211722 -1.3773 -2.2383391 -384.87587 0 41400 -384.87589 -384.87589 0.11418693 -0.32331403 0.41654938 0.24932543 -384.87589 0 41500 -384.87589 -384.87589 0.79509034 1.0216491 0.62867712 0.73494477 -384.87589 0 41600 -384.87589 -384.87589 -0.00035071308 0.0062822586 -0.0078190345 0.00048463667 -384.87589 0 41700 -384.87589 -384.87589 -9.1327982e-05 8.845568e-05 -6.2056134e-05 -0.00030038349 -384.87589 0 41800 -384.87589 -384.87589 -2.3505121e-07 -2.4852449e-07 -2.2905333e-07 -2.2757581e-07 -384.87589 0 41846 -384.87589 -384.87589 -1.9836928e-08 -1.6511894e-09 -3.3284086e-08 -2.457551e-08 -384.87589 0 Loop time of 0.994008 on 1 procs for 603 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.875381154 -384.87588866 -384.87588866 Force two-norm initial, final = 0.32656 1.20076e-10 Force max component initial, final = 0.21151 4.00305e-11 Final line search alpha, max atom move = 1 4.00305e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86334 | 0.86334 | 0.86334 | 0.0 | 86.85 Neigh | 0.019674 | 0.019674 | 0.019674 | 0.0 | 1.98 Comm | 0.020271 | 0.020271 | 0.020271 | 0.0 | 2.04 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.07 Other | | 0.08991 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 41846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41846 -384.89304 -384.89304 -52.630301 150.2641 -163.89285 -144.26215 -384.89304 0 41900 -384.8934 -384.8934 9.1695331 23.491407 5.2667725 -1.2495806 -384.8934 0 42000 -384.89341 -384.89341 -0.70174186 -1.8730802 -0.87850567 0.64636033 -384.89341 0 42100 -384.89341 -384.89341 -0.13103318 -0.35613877 -0.23588607 0.1989253 -384.89341 0 42200 -384.89341 -384.89341 -0.13277099 0.024086799 0.1732858 -0.59568558 -384.89341 0 42300 -384.89341 -384.89341 0.0013461988 0.001561845 0.0014326322 0.0010441193 -384.89341 0 42400 -384.89341 -384.89341 3.8313626e-05 3.0968152e-05 0.00012409744 -4.0124711e-05 -384.89341 0 42500 -384.89341 -384.89341 1.4447735e-08 -3.668149e-08 -2.265859e-09 8.2290555e-08 -384.89341 0 42600 -384.89341 -384.89341 -2.8207005e-08 -2.642558e-08 -1.9348921e-08 -3.8846515e-08 -384.89341 0 42651 -384.89341 -384.89341 2.1554396e-08 3.7959445e-08 2.3123489e-08 3.5802544e-09 -384.89341 0 Loop time of 1.0535 on 1 procs for 805 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.893042099 -384.893412067 -384.893412067 Force two-norm initial, final = 0.322415 5.39944e-11 Force max component initial, final = 0.197073 4.56256e-11 Final line search alpha, max atom move = 1 4.56256e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85794 | 0.85794 | 0.85794 | 0.0 | 81.44 Neigh | 0.065122 | 0.065122 | 0.065122 | 0.0 | 6.18 Comm | 0.03851 | 0.03851 | 0.03851 | 0.0 | 3.66 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.08 Other | | 0.09089 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42651 -384.90292 -384.90292 -29.037996 158.66764 -166.67402 -79.107612 -384.90292 0 42700 -384.90308 -384.90308 1.6839685 7.2349637 -0.096256558 -2.0868016 -384.90308 0 42800 -384.90308 -384.90308 -1.0458964 -2.1267326 0.51658448 -1.527541 -384.90308 0 42900 -384.90308 -384.90308 -0.66678791 0.075796314 -1.6577082 -0.41845181 -384.90308 0 43000 -384.90308 -384.90308 -0.40827049 -0.93030558 -0.046487781 -0.24801811 -384.90308 0 43100 -384.90308 -384.90308 0.0039761956 0.0041633115 0.011781428 -0.0040161525 -384.90308 0 43200 -384.90308 -384.90308 -0.00082180789 0.0035927845 0.00026638192 -0.0063245901 -384.90308 0 43300 -384.90308 -384.90308 -4.5939978e-05 -0.0011050599 -0.0002397732 0.0012070132 -384.90308 0 43400 -384.90308 -384.90308 -3.7155553e-06 5.7138573e-05 3.8033074e-05 -0.00010631831 -384.90308 0 43500 -384.90308 -384.90308 -2.0066826e-09 3.3734789e-08 -4.836173e-08 8.6068934e-09 -384.90308 0 43573 -384.90308 -384.90308 6.0947203e-09 7.1463235e-09 7.3587258e-09 3.7791115e-09 -384.90308 0 Loop time of 1.13549 on 1 procs for 922 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.902920488 -384.903084289 -384.903084289 Force two-norm initial, final = 0.293886 1.39429e-11 Force max component initial, final = 0.200403 8.85015e-12 Final line search alpha, max atom move = 1 8.85015e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98043 | 0.98043 | 0.98043 | 0.0 | 86.34 Neigh | 0.010726 | 0.010726 | 0.010726 | 0.0 | 0.94 Comm | 0.027375 | 0.027375 | 0.027375 | 0.0 | 2.41 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.08 Other | | 0.1158 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 43573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43573 -384.9004 -384.9004 8.1827957 160.7924 -158.48027 22.236258 -384.9004 0 43600 -384.90048 -384.90048 -0.074685816 -0.7980531 1.8247774 -1.2507817 -384.90048 0 43700 -384.90048 -384.90048 -1.3021663 -0.95696162 -1.8072629 -1.1422743 -384.90048 0 43800 -384.90048 -384.90048 -0.49870842 -0.47344365 -0.7322014 -0.2904802 -384.90048 0 43900 -384.90048 -384.90048 -0.47012387 -0.55978361 -0.39421099 -0.45637701 -384.90048 0 44000 -384.90048 -384.90048 0.29595966 0.23141625 0.075631942 0.5808308 -384.90048 0 44100 -384.90048 -384.90048 0.05433897 -0.041608987 0.01216156 0.19246434 -384.90048 0 44200 -384.90048 -384.90048 0.011922325 0.043397625 0.0081136123 -0.015744263 -384.90048 0 44300 -384.90048 -384.90048 0.00035094314 0.010505758 -0.0090346443 -0.0004182841 -384.90048 0 44400 -384.90048 -384.90048 3.701111e-05 0.0015507339 0.0010566266 -0.0024963271 -384.90048 0 44500 -384.90048 -384.90048 -1.3619158e-06 -2.0444828e-05 2.101421e-05 -4.6551291e-06 -384.90048 0 44596 -384.90048 -384.90048 2.8395511e-08 3.5268413e-09 1.1500388e-08 7.0159303e-08 -384.90048 0 Loop time of 1.31466 on 1 procs for 1023 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.900399459 -384.900482651 -384.900482651 Force two-norm initial, final = 0.273087 1.06319e-10 Force max component initial, final = 0.193324 8.43529e-11 Final line search alpha, max atom move = 1 8.43529e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1579 | 1.1579 | 1.1579 | 0.0 | 88.07 Neigh | 0.0055234 | 0.0055234 | 0.0055234 | 0.0 | 0.42 Comm | 0.02697 | 0.02697 | 0.02697 | 0.0 | 2.05 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.07 Other | | 0.1232 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44596 -384.88271 -384.88271 53.338439 150.32262 -139.02248 148.71517 -384.88271 0 44600 -384.8828 -384.8828 -42.639845 -81.043821 -77.566799 30.691086 -384.8828 0 44700 -384.8831 -384.8831 1.4036933 -1.2908839 3.0375104 2.4644534 -384.8831 0 44800 -384.8831 -384.8831 1.0451398 -0.21209075 1.0757893 2.271721 -384.8831 0 44900 -384.8831 -384.8831 0.45576691 1.1013498 -0.053586634 0.31953755 -384.8831 0 45000 -384.8831 -384.8831 0.081468602 0.3708997 0.30042196 -0.42691585 -384.8831 0 45100 -384.8831 -384.8831 0.0014231809 0.0012293919 0.0037941 -0.00075394919 -384.8831 0 45200 -384.8831 -384.8831 0.0062152548 0.006303454 0.004777719 0.0075645913 -384.8831 0 45300 -384.8831 -384.8831 2.5811198e-06 -0.00012434214 8.0343511e-05 5.1741986e-05 -384.8831 0 45400 -384.8831 -384.8831 4.1223692e-09 9.1617431e-09 4.8747801e-09 -1.6694156e-09 -384.8831 0 45440 -384.8831 -384.8831 -7.2583223e-09 -7.5285051e-09 -5.1808191e-10 -1.372838e-08 -384.8831 0 Loop time of 1.03127 on 1 procs for 844 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.882713647 -384.883100059 -384.883100059 Force two-norm initial, final = 0.308684 1.89774e-11 Force max component initial, final = 0.180738 1.65046e-11 Final line search alpha, max atom move = 1 1.65046e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88452 | 0.88452 | 0.88452 | 0.0 | 85.77 Neigh | 0.017965 | 0.017965 | 0.017965 | 0.0 | 1.74 Comm | 0.02424 | 0.02424 | 0.02424 | 0.0 | 2.35 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.07 Other | | 0.1036 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45440 -384.84882 -384.84882 103.09574 132.88438 -112.13451 288.53735 -384.84882 0 45453 -384.84984 -384.84984 -34.213635 -136.0272 53.115876 -19.72958 -384.84984 0 Loop time of 0.088784 on 1 procs for 13 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.848816727 -384.849835945 -384.849835945 Force two-norm initial, final = 0.416869 0.177901 Force max component initial, final = 0.346942 0.163538 Final line search alpha, max atom move = 2.28675e-07 3.7397e-08 Iterations, force evaluations = 13 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065846 | 0.065846 | 0.065846 | 0.0 | 74.16 Neigh | 0.01754 | 0.01754 | 0.01754 | 0.0 | 19.76 Comm | 0.0016572 | 0.0016572 | 0.0016572 | 0.0 | 1.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.04 Other | | 0.003702 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4261 ave 4261 max 4261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 45453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45453 -384.79917 -384.79917 119.32757 -25.924516 -26.8363 410.74353 -384.79917 0 45500 -384.80177 -384.80177 71.926959 119.40485 48.38711 47.988919 -384.80177 0 45600 -384.80213 -384.80213 -1.0081483 -1.0628277 -0.30657583 -1.6550414 -384.80213 0 45700 -384.80214 -384.80214 -1.0219613 -0.87598479 -0.693798 -1.496101 -384.80214 0 45800 -384.80214 -384.80214 -0.37247578 -0.63215629 -0.6624641 0.17719306 -384.80214 0 45900 -384.80214 -384.80214 -0.31498744 -0.17318271 -0.47278121 -0.29899841 -384.80214 0 46000 -384.80214 -384.80214 -0.024070602 -0.0505291 -0.013922687 -0.0077600172 -384.80214 0 46100 -384.80214 -384.80214 -0.0503269 -0.097446707 -0.069958884 0.01642489 -384.80214 0 46200 -384.80214 -384.80214 -0.067392496 -0.096234535 -0.081406322 -0.024536632 -384.80214 0 46300 -384.80214 -384.80214 -0.0034075208 -0.0047101276 -0.0031166377 -0.0023957972 -384.80214 0 46400 -384.80214 -384.80214 -0.0015145006 -0.0017892478 -0.0010511102 -0.001703144 -384.80214 0 46500 -384.80214 -384.80214 -2.3615919e-05 -4.2628415e-05 6.8276228e-05 -9.6495571e-05 -384.80214 0 46600 -384.80214 -384.80214 5.5403137e-09 -3.8996192e-08 2.3353299e-08 3.2263835e-08 -384.80214 0 46603 -384.80214 -384.80214 -1.8360648e-08 -1.6509952e-08 -3.2252888e-08 -6.3191032e-09 -384.80214 0 Loop time of 1.26407 on 1 procs for 1150 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.799165259 -384.802139146 -384.802139146 Force two-norm initial, final = 0.516241 4.53488e-11 Force max component initial, final = 0.493973 3.87964e-11 Final line search alpha, max atom move = 1 3.87964e-11 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0533 | 1.0533 | 1.0533 | 0.0 | 83.33 Neigh | 0.052459 | 0.052459 | 0.052459 | 0.0 | 4.15 Comm | 0.035474 | 0.035474 | 0.035474 | 0.0 | 2.81 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.09 Other | | 0.1215 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 116 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46603 -384.74079 -384.74079 188.47164 72.968728 -45.187349 537.63355 -384.74079 0 46640 -384.74433 -384.74433 133.72691 152.72877 95.773553 152.6784 -384.74433 0 Loop time of 0.0737851 on 1 procs for 37 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.740785869 -384.74432758 -384.74432758 Force two-norm initial, final = 0.67849 0.284602 Force max component initial, final = 0.646681 0.183763 Final line search alpha, max atom move = 8.03645e-08 1.4768e-08 Iterations, force evaluations = 37 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052269 | 0.052269 | 0.052269 | 0.0 | 70.84 Neigh | 0.013657 | 0.013657 | 0.013657 | 0.0 | 18.51 Comm | 0.0026772 | 0.0026772 | 0.0026772 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.08 Other | | 0.005125 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 46640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46640 -384.67424 -384.67424 352.48031 198.91445 80.964589 777.56189 -384.67424 0 46700 -384.68025 -384.68025 19.64755 -14.207966 43.425942 29.724674 -384.68025 0 46800 -384.68057 -384.68057 -0.85377146 1.8549033 -5.7646566 1.3484389 -384.68057 0 46900 -384.68057 -384.68057 0.64281463 2.0756704 -1.7774645 1.6302381 -384.68057 0 47000 -384.68057 -384.68057 0.09603201 0.11310764 0.14614072 0.028847668 -384.68057 0 47100 -384.68057 -384.68057 -0.098143008 -0.02404835 -0.1501035 -0.12027717 -384.68057 0 47200 -384.68057 -384.68057 -0.030088417 -0.080974318 -0.019468714 0.010177782 -384.68057 0 47300 -384.68057 -384.68057 -0.064460588 -0.1089639 -0.021095905 -0.063321955 -384.68057 0 47400 -384.68057 -384.68057 0.16876102 0.24889904 0.14768076 0.10970326 -384.68057 0 47414 -384.68057 -384.68057 -0.0044336757 -0.030462779 -0.064940215 0.082101967 -384.68057 0 Loop time of 1.05515 on 1 procs for 774 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.674243715 -384.68057372 -384.68057372 Force two-norm initial, final = 0.993511 0.000131364 Force max component initial, final = 0.935357 9.87468e-05 Final line search alpha, max atom move = 1 9.87468e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82924 | 0.82924 | 0.82924 | 0.0 | 78.59 Neigh | 0.083448 | 0.083448 | 0.083448 | 0.0 | 7.91 Comm | 0.023705 | 0.023705 | 0.023705 | 0.0 | 2.25 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.07 Other | | 0.1179 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47414 -384.60966 -384.60966 227.14281 20.905954 9.0768472 651.44562 -384.60966 0 47500 -384.61486 -384.61486 -11.677473 -19.989737 -13.350364 -1.6923167 -384.61486 0 47600 -384.61491 -384.61491 7.2284355 9.0923342 -7.3389572 19.93193 -384.61491 0 47700 -384.61493 -384.61493 -1.9812258 -5.8499071 -1.2955243 1.2017541 -384.61493 0 47800 -384.61493 -384.61493 0.12701422 0.26839933 -0.040330435 0.15297375 -384.61493 0 47900 -384.61493 -384.61493 0.00052784374 0.00066603174 0.00050103221 0.00041646725 -384.61493 0 48000 -384.61493 -384.61493 4.216019e-07 -8.322836e-05 0.00010941297 -2.4919801e-05 -384.61493 0 48100 -384.61493 -384.61493 -2.0887429e-07 9.36824e-08 -6.2360787e-07 -9.6697399e-08 -384.61493 0 48137 -384.61493 -384.61493 2.4790222e-08 8.6520326e-09 1.9310919e-09 6.378754e-08 -384.61493 0 Loop time of 1.55363 on 1 procs for 723 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.609663846 -384.614930582 -384.614930582 Force two-norm initial, final = 0.81167 8.65735e-11 Force max component initial, final = 0.784036 7.67514e-11 Final line search alpha, max atom move = 1 7.67514e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3532 | 1.3532 | 1.3532 | 0.0 | 87.10 Neigh | 0.069443 | 0.069443 | 0.069443 | 0.0 | 4.47 Comm | 0.052646 | 0.052646 | 0.052646 | 0.0 | 3.39 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.05 Other | | 0.07741 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 99 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48137 -384.5461 -384.5461 225.79033 2.1055672 25.133212 650.13222 -384.5461 0 48200 -384.55114 -384.55114 15.091235 11.190333 21.187081 12.896291 -384.55114 0 48300 -384.55124 -384.55124 -0.24064018 -0.061313997 -0.30077026 -0.35983629 -384.55124 0 48400 -384.55125 -384.55125 0.022874432 0.034247774 0.060420119 -0.026044596 -384.55125 0 48500 -384.55125 -384.55125 0.00045103084 0.016530747 0.0038394316 -0.019017086 -384.55125 0 48600 -384.55125 -384.55125 1.2491435e-05 7.2400297e-06 7.9340694e-06 2.2300207e-05 -384.55125 0 48700 -384.55125 -384.55125 -2.5952944e-09 4.1059314e-09 -4.392298e-08 3.2031165e-08 -384.55125 0 48800 -384.55125 -384.55125 2.0919035e-09 2.7787401e-09 5.455907e-09 -1.9589367e-09 -384.55125 0 48852 -384.55125 -384.55125 9.2297349e-10 1.5297224e-09 -1.2830622e-09 2.5222603e-09 -384.55125 0 Loop time of 1.59325 on 1 procs for 715 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.546098346 -384.551245482 -384.551245482 Force two-norm initial, final = 0.809593 4.67344e-12 Force max component initial, final = 0.782733 3.03604e-12 Final line search alpha, max atom move = 1 3.03604e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3832 | 1.3832 | 1.3832 | 0.0 | 86.82 Neigh | 0.06183 | 0.06183 | 0.06183 | 0.0 | 3.88 Comm | 0.043385 | 0.043385 | 0.043385 | 0.0 | 2.72 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.05 Other | | 0.1038 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 63 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48852 -384.48747 -384.48747 214.42996 -10.434452 34.578957 619.14539 -384.48747 0 48900 -384.49191 -384.49191 -24.638163 20.556136 -25.954277 -68.516349 -384.49191 0 49000 -384.49208 -384.49208 0.46856391 -0.33805485 0.59584338 1.1479032 -384.49208 0 49100 -384.49208 -384.49208 0.087195399 0.29277437 0.33315145 -0.36433962 -384.49208 0 49200 -384.49208 -384.49208 0.20964854 0.022879497 0.21402428 0.39204183 -384.49208 0 49300 -384.49208 -384.49208 -1.1002703e-06 -0.0014699319 -0.00061368461 0.0020803157 -384.49208 0 49400 -384.49208 -384.49208 -2.1986029e-07 -1.9437261e-07 -3.3504162e-07 -1.3016663e-07 -384.49208 0 49500 -384.49208 -384.49208 -3.2972722e-08 -3.2199263e-08 -5.801128e-08 -8.707624e-09 -384.49208 0 49574 -384.49208 -384.49208 1.3101053e-09 -1.2303905e-09 2.3202131e-09 2.8404934e-09 -384.49208 0 Loop time of 0.902044 on 1 procs for 722 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.487468806 -384.492078175 -384.492078175 Force two-norm initial, final = 0.771216 4.83976e-12 Force max component initial, final = 0.745701 3.42049e-12 Final line search alpha, max atom move = 1 3.42049e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6868 | 0.6868 | 0.6868 | 0.0 | 76.14 Neigh | 0.086799 | 0.086799 | 0.086799 | 0.0 | 9.62 Comm | 0.037183 | 0.037183 | 0.037183 | 0.0 | 4.12 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.08 Other | | 0.09044 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49574 -384.43523 -384.43523 195.8702 -17.457838 38.651754 566.41667 -384.43523 0 49600 -384.43867 -384.43867 -99.08092 -129.41038 -73.712982 -94.119396 -384.43867 0 49700 -384.43905 -384.43905 -0.14752518 5.506039 -2.1702724 -3.7783422 -384.43905 0 49800 -384.43906 -384.43906 -0.86449656 -1.2766699 -0.077800224 -1.2390196 -384.43906 0 49900 -384.43906 -384.43906 0.15754944 0.68192693 -0.11333997 -0.095938639 -384.43906 0 50000 -384.43906 -384.43906 0.00015404126 0.16541331 0.057351452 -0.22230264 -384.43906 0 50100 -384.43906 -384.43906 -0.085433704 -0.081448974 -0.064439592 -0.11041254 -384.43906 0 50200 -384.43906 -384.43906 -0.084330117 -0.065630502 -0.068840375 -0.11851947 -384.43906 0 50300 -384.43906 -384.43906 0.00079779775 0.0046187565 -0.010894593 0.0086692301 -384.43906 0 50400 -384.43906 -384.43906 0.00010411608 0.00021932893 -0.00026232643 0.00035534572 -384.43906 0 50425 -384.43906 -384.43906 -0.00031831253 -0.00028081066 -0.00038450467 -0.00028962226 -384.43906 0 Loop time of 1.04691 on 1 procs for 851 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.435228239 -384.439059751 -384.439059751 Force two-norm initial, final = 0.705886 6.76445e-07 Force max component initial, final = 0.682445 4.63417e-07 Final line search alpha, max atom move = 1 4.63417e-07 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88931 | 0.88931 | 0.88931 | 0.0 | 84.95 Neigh | 0.031261 | 0.031261 | 0.031261 | 0.0 | 2.99 Comm | 0.039567 | 0.039567 | 0.039567 | 0.0 | 3.78 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.08 Other | | 0.08582 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50425 -384.39013 -384.39013 172.54115 -20.139524 38.629701 499.13327 -384.39013 0 50500 -384.39302 -384.39302 1.4283071 -5.8041219 -4.0094148 14.098458 -384.39302 0 50600 -384.3931 -384.3931 -1.0618312 -1.69169 -0.13453288 -1.3592707 -384.3931 0 50700 -384.3931 -384.3931 -0.60198006 -1.0629945 -0.37838981 -0.36455584 -384.3931 0 50800 -384.3931 -384.3931 0.040673935 -0.32213278 -0.038629457 0.48278405 -384.3931 0 50900 -384.3931 -384.3931 0.0018934151 -0.022233972 0.010468268 0.017445949 -384.3931 0 51000 -384.3931 -384.3931 0.025400584 0.027510468 0.029081703 0.019609582 -384.3931 0 51100 -384.3931 -384.3931 0.00034522671 0.0010023835 -0.0010818512 0.0011151478 -384.3931 0 51200 -384.3931 -384.3931 -3.3371857e-05 -7.8295391e-05 -7.7021434e-05 5.5201254e-05 -384.3931 0 51300 -384.3931 -384.3931 -4.0955168e-07 -3.2258471e-07 -3.3101888e-07 -5.7505146e-07 -384.3931 0 51400 -384.3931 -384.3931 -5.942913e-08 1.6382615e-07 1.1968285e-07 -4.617964e-07 -384.3931 0 51407 -384.3931 -384.3931 -5.3343469e-07 -4.0946509e-07 -3.6333554e-07 -8.2750343e-07 -384.3931 0 Loop time of 1.7067 on 1 procs for 982 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.390133274 -384.393103289 -384.393103289 Force two-norm initial, final = 0.622341 1.1971e-09 Force max component initial, final = 0.60159 9.97253e-10 Final line search alpha, max atom move = 1 9.97253e-10 Iterations, force evaluations = 982 1963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4156 | 1.4156 | 1.4156 | 0.0 | 82.95 Neigh | 0.062275 | 0.062275 | 0.062275 | 0.0 | 3.65 Comm | 0.053841 | 0.053841 | 0.053841 | 0.0 | 3.15 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.06 Other | | 0.1737 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51407 -384.35304 -384.35304 144.11291 -24.145934 34.496642 421.98801 -384.35304 0 51500 -384.35515 -384.35515 5.6629247 -5.2243491 5.442757 16.770366 -384.35515 0 51600 -384.35517 -384.35517 -0.20589204 0.60400408 -0.15237016 -1.06931 -384.35517 0 51700 -384.35517 -384.35517 0.52979871 0.36542019 0.88763773 0.33633822 -384.35517 0 51800 -384.35517 -384.35517 0.072595208 0.086880819 0.1105739 0.020330908 -384.35517 0 51900 -384.35517 -384.35517 -0.024227071 -0.019481904 -0.010569392 -0.042629917 -384.35517 0 51975 -384.35517 -384.35517 -0.019848939 -0.018043433 -0.02705136 -0.014452023 -384.35517 0 Loop time of 0.901973 on 1 procs for 568 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.353040405 -384.355167957 -384.355167957 Force two-norm initial, final = 0.526526 4.31803e-05 Force max component initial, final = 0.508772 3.26227e-05 Final line search alpha, max atom move = 1 3.26227e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7046 | 0.7046 | 0.7046 | 0.0 | 78.12 Neigh | 0.037555 | 0.037555 | 0.037555 | 0.0 | 4.16 Comm | 0.032859 | 0.032859 | 0.032859 | 0.0 | 3.64 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.07 Other | | 0.1262 | | | 14.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51975 -384.32318 -384.32318 117.36136 -19.360397 29.953598 341.49089 -384.32318 0 52000 -384.32442 -384.32442 -44.877043 -97.441247 -2.3857055 -34.804176 -384.32442 0 52100 -384.32457 -384.32457 -4.2203586 -4.5075301 -3.4526328 -4.7009129 -384.32457 0 52200 -384.32458 -384.32458 -0.48286078 -1.0244485 -1.0605269 0.63639298 -384.32458 0 52300 -384.32458 -384.32458 -0.04154241 -0.020734704 -0.046447608 -0.057444919 -384.32458 0 52400 -384.32458 -384.32458 -0.014020417 -0.01396471 -0.027776014 -0.00032052727 -384.32458 0 52500 -384.32458 -384.32458 -1.3316563e-05 -2.583919e-05 3.286998e-05 -4.6980477e-05 -384.32458 0 52587 -384.32458 -384.32458 -1.709371e-07 1.0628943e-06 -8.0071681e-07 -7.749888e-07 -384.32458 0 Loop time of 0.960039 on 1 procs for 612 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.323175047 -384.324576395 -384.324576395 Force two-norm initial, final = 0.426161 2.65491e-09 Force max component initial, final = 0.411835 1.28225e-09 Final line search alpha, max atom move = 1 1.28225e-09 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80184 | 0.80184 | 0.80184 | 0.0 | 83.52 Neigh | 0.061044 | 0.061044 | 0.061044 | 0.0 | 6.36 Comm | 0.042542 | 0.042542 | 0.042542 | 0.0 | 4.43 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.07 Other | | 0.05382 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52587 -384.30059 -384.30059 89.446052 -14.280598 23.923739 258.69501 -384.30059 0 52600 -384.30125 -384.30125 64.894531 48.242102 97.036713 49.404778 -384.30125 0 52700 -384.3014 -384.3014 3.1904845 2.7932685 4.3669132 2.4112719 -384.3014 0 52800 -384.30141 -384.30141 0.20196429 -0.82304283 0.62699276 0.80194295 -384.30141 0 52900 -384.30141 -384.30141 -0.077393061 -0.061128599 -0.060249542 -0.11080104 -384.30141 0 53000 -384.30141 -384.30141 -0.0020806922 -0.0031974616 -0.0023172067 -0.00072740836 -384.30141 0 53100 -384.30141 -384.30141 0.0010215995 0.0012397934 0.00068450671 0.0011404983 -384.30141 0 53162 -384.30141 -384.30141 -1.7350227e-05 -3.9431719e-05 -3.1661909e-05 1.9042947e-05 -384.30141 0 Loop time of 1.17543 on 1 procs for 575 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.300593852 -384.301406098 -384.301406098 Force two-norm initial, final = 0.322886 6.59025e-08 Force max component initial, final = 0.312056 4.75769e-08 Final line search alpha, max atom move = 1 4.75769e-08 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0053 | 1.0053 | 1.0053 | 0.0 | 85.53 Neigh | 0.036833 | 0.036833 | 0.036833 | 0.0 | 3.13 Comm | 0.018358 | 0.018358 | 0.018358 | 0.0 | 1.56 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.06 Other | | 0.1142 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53162 -384.28567 -384.28567 59.325039 -10.843254 15.983866 172.83451 -384.28567 0 53196 -384.28602 -384.28602 -14.353315 0.2752766 -40.272892 -3.0623289 -384.28602 0 Loop time of 0.163535 on 1 procs for 34 steps with 116 atoms 44.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.285674841 -384.286023388 -384.286023388 Force two-norm initial, final = 0.215931 0.0488452 Force max component initial, final = 0.208523 0.0485924 Final line search alpha, max atom move = 2.95268e-06 1.43478e-07 Iterations, force evaluations = 34 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12715 | 0.12715 | 0.12715 | 0.0 | 77.75 Neigh | 0.028039 | 0.028039 | 0.028039 | 0.0 | 17.15 Comm | 0.002604 | 0.002604 | 0.002604 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.04 Other | | 0.005686 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 53196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53196 -384.27792 -384.27792 16.396467 -5.7977644 -32.103157 87.090323 -384.27792 0 53200 -384.27794 -384.27794 -57.841831 -105.67401 -73.049323 5.1978377 -384.27794 0 53201 -384.27794 -384.27794 -57.841831 -105.67401 -73.049323 5.1978377 -384.27794 0 Loop time of 0.037714 on 1 procs for 5 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.277920341 -384.277940041 -384.277940041 Force two-norm initial, final = 0.115761 0.157098 Force max component initial, final = 0.105088 0.127514 Final line search alpha, max atom move = 4.86723e-07 6.20638e-08 Iterations, force evaluations = 5 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033149 | 0.033149 | 0.033149 | 0.0 | 87.90 Neigh | 0.0016501 | 0.0016501 | 0.0016501 | 0.0 | 4.38 Comm | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 2.13 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.04 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.06 Other | | 0.002076 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 53201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53201 -384.27704 -384.27704 -54.428805 -103.99031 -74.373256 15.077152 -384.27704 0 53231 -384.27718 -384.27718 -8.174364 5.0923849 -19.586192 -10.029285 -384.27718 0 Loop time of 0.107716 on 1 procs for 30 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.277038033 -384.277175692 -384.277175692 Force two-norm initial, final = 0.15813 0.0281547 Force max component initial, final = 0.125493 0.0236352 Final line search alpha, max atom move = 1.52588e-05 3.60644e-07 Iterations, force evaluations = 30 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097676 | 0.097676 | 0.097676 | 0.0 | 90.68 Neigh | 0.0045242 | 0.0045242 | 0.0045242 | 0.0 | 4.20 Comm | 0.0015805 | 0.0015805 | 0.0015805 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.04 Other | | 0.003892 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53231 -384.28338 -384.28338 -31.859873 11.290254 -27.216926 -79.652946 -384.28338 0 53296 -384.28379 -384.28379 -4.9329403 -4.1321881 -1.3426286 -9.3240044 -384.28379 0 Loop time of 0.183136 on 1 procs for 65 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.283381109 -384.283788198 -384.283788198 Force two-norm initial, final = 0.104352 0.0141862 Force max component initial, final = 0.0961193 0.0112517 Final line search alpha, max atom move = 6.10352e-05 6.86749e-07 Iterations, force evaluations = 65 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16274 | 0.16274 | 0.16274 | 0.0 | 88.86 Neigh | 0.010283 | 0.010283 | 0.010283 | 0.0 | 5.61 Comm | 0.0030398 | 0.0030398 | 0.0030398 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.05 Other | | 0.006994 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53296 -384.29751 -384.29751 -57.424538 3.9049769 -16.07997 -160.09862 -384.29751 0 53300 -384.29756 -384.29756 -140.86115 -205.58867 -140.90125 -76.093517 -384.29756 0 53400 -384.29778 -384.29778 -2.5656708 -4.1954296 -2.8538112 -0.64777144 -384.29778 0 53500 -384.29779 -384.29779 -1.4016313 -2.4105964 -1.4362981 -0.35799934 -384.29779 0 53600 -384.29779 -384.29779 -0.018889897 -0.030345075 0.039858482 -0.066183097 -384.29779 0 53700 -384.29779 -384.29779 0.084750459 0.10621126 0.072480245 0.075559872 -384.29779 0 53800 -384.29779 -384.29779 0.00054524766 0.0011174793 0.00048747625 3.0787416e-05 -384.29779 0 53856 -384.29779 -384.29779 -1.2091095e-05 -1.2329214e-05 -1.1622368e-05 -1.2321703e-05 -384.29779 0 Loop time of 0.980609 on 1 procs for 560 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.297514421 -384.297789273 -384.297789273 Force two-norm initial, final = 0.198634 2.92745e-08 Force max component initial, final = 0.193185 1.4875e-08 Final line search alpha, max atom move = 1 1.4875e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83265 | 0.83265 | 0.83265 | 0.0 | 84.91 Neigh | 0.021061 | 0.021061 | 0.021061 | 0.0 | 2.15 Comm | 0.041153 | 0.041153 | 0.041153 | 0.0 | 4.20 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.06 Other | | 0.08507 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53856 -384.31854 -384.31854 -78.91864 11.677569 -21.701048 -226.73244 -384.31854 0 53900 -384.31917 -384.31917 24.632666 35.382119 6.6379868 31.877891 -384.31917 0 54000 -384.31921 -384.31921 0.1653017 -0.41521621 1.6695882 -0.75846691 -384.31921 0 54100 -384.31921 -384.31921 0.52010912 0.33338742 0.16926843 1.0576715 -384.31921 0 54200 -384.31921 -384.31921 0.0092560053 -0.020192721 0.033217078 0.014743658 -384.31921 0 54300 -384.31921 -384.31921 -0.0017417481 -0.021217169 0.023784752 -0.0077928277 -384.31921 0 54314 -384.31921 -384.31921 -0.029243246 -0.02506764 -0.034631786 -0.028030314 -384.31921 0 Loop time of 0.918768 on 1 procs for 458 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.318538641 -384.319209927 -384.319209927 Force two-norm initial, final = 0.282954 6.22176e-05 Force max component initial, final = 0.273558 4.17778e-05 Final line search alpha, max atom move = 1 4.17778e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73613 | 0.73613 | 0.73613 | 0.0 | 80.12 Neigh | 0.064351 | 0.064351 | 0.064351 | 0.0 | 7.00 Comm | 0.046304 | 0.046304 | 0.046304 | 0.0 | 5.04 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.05 Other | | 0.07142 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54314 -384.34682 -384.34682 -103.96305 15.764871 -27.534926 -300.11911 -384.34682 0 54400 -384.348 -384.348 -17.331033 -26.823874 -25.503576 0.33435184 -384.348 0 54500 -384.34801 -384.34801 1.0163947 2.2216131 1.15689 -0.32931891 -384.34801 0 54600 -384.34801 -384.34801 0.61113861 0.48447852 1.2345735 0.11436382 -384.34801 0 54700 -384.34801 -384.34801 0.41282227 0.81692588 0.06041421 0.36112672 -384.34801 0 54800 -384.34801 -384.34801 0.026390166 0.045039473 0.021622291 0.012508733 -384.34801 0 54900 -384.34801 -384.34801 0.0038417573 0.0073519534 0.0043149044 -0.00014158591 -384.34801 0 55000 -384.34801 -384.34801 0.00028617444 0.00083783901 -0.00023208929 0.0002527736 -384.34801 0 55100 -384.34801 -384.34801 -2.4223891e-08 -1.7659291e-07 -1.3942566e-07 2.4334689e-07 -384.34801 0 55176 -384.34801 -384.34801 1.1025426e-07 -1.5393413e-09 1.5472814e-07 1.7757397e-07 -384.34801 0 Loop time of 1.6286 on 1 procs for 862 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.346823761 -384.348013306 -384.348013306 Force two-norm initial, final = 0.374454 2.88463e-10 Force max component initial, final = 0.36204 2.14224e-10 Final line search alpha, max atom move = 1 2.14224e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3409 | 1.3409 | 1.3409 | 0.0 | 82.34 Neigh | 0.079977 | 0.079977 | 0.079977 | 0.0 | 4.91 Comm | 0.055738 | 0.055738 | 0.055738 | 0.0 | 3.42 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.06 Other | | 0.1507 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55176 -384.38231 -384.38231 -127.23105 19.731236 -31.88539 -369.539 -384.38231 0 55200 -384.38395 -384.38395 2.8165745 -6.8132096 6.2156536 9.0472794 -384.38395 0 55300 -384.38413 -384.38413 -9.6651861 -10.749003 -9.7346699 -8.511885 -384.38413 0 55400 -384.38414 -384.38414 -0.45768766 -0.11611765 0.29857562 -1.555521 -384.38414 0 55500 -384.38414 -384.38414 0.026394127 0.22542818 0.17373527 -0.31998106 -384.38414 0 55600 -384.38414 -384.38414 0.00098216597 0.0064715795 0.0090676757 -0.012592757 -384.38414 0 55700 -384.38414 -384.38414 0.003130304 0.0038100702 -0.0029776057 0.0085584475 -384.38414 0 55800 -384.38414 -384.38414 -0.0014425786 -0.0028872176 -0.0014473484 6.8303889e-06 -384.38414 0 55900 -384.38414 -384.38414 -6.1137622e-07 2.3715142e-05 2.1291558e-06 -2.7678426e-05 -384.38414 0 56000 -384.38414 -384.38414 1.180321e-09 8.9371652e-09 9.2241574e-09 -1.462036e-08 -384.38414 0 56032 -384.38414 -384.38414 -5.7147897e-09 -7.215712e-09 -6.1084065e-09 -3.8202506e-09 -384.38414 0 Loop time of 1.35319 on 1 procs for 856 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.38230635 -384.384136882 -384.384136882 Force two-norm initial, final = 0.460968 1.27675e-11 Force max component initial, final = 0.445685 8.69924e-12 Final line search alpha, max atom move = 1 8.69924e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0664 | 1.0664 | 1.0664 | 0.0 | 78.81 Neigh | 0.11222 | 0.11222 | 0.11222 | 0.0 | 8.29 Comm | 0.043355 | 0.043355 | 0.043355 | 0.0 | 3.20 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.07 Other | | 0.1301 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19507 ave 19507 max 19507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19507 Ave neighs/atom = 168.164 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56032 -384.42576 -384.42576 -152.04948 15.140523 -36.225405 -435.06354 -384.42576 0 56100 -384.42828 -384.42828 -2.0962553 -1.9702938 -3.4244008 -0.89407143 -384.42828 0 56200 -384.42833 -384.42833 1.376877 1.6689934 1.1772201 1.2844175 -384.42833 0 56300 -384.42833 -384.42833 0.11144638 -0.0075851994 0.34399832 -0.0020739784 -384.42833 0 56400 -384.42833 -384.42833 0.13100776 0.3387575 -0.028303509 0.082569273 -384.42833 0 56500 -384.42833 -384.42833 -0.020962715 -0.02507952 -0.034089745 -0.0037188798 -384.42833 0 56532 -384.42833 -384.42833 -0.054011126 -0.060896286 -0.084173661 -0.016963431 -384.42833 0 Loop time of 0.665151 on 1 procs for 500 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.42575663 -384.428334641 -384.428334641 Force two-norm initial, final = 0.542319 0.000127286 Force max component initial, final = 0.524571 0.000101463 Final line search alpha, max atom move = 1 0.000101463 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55333 | 0.55333 | 0.55333 | 0.0 | 83.19 Neigh | 0.043401 | 0.043401 | 0.043401 | 0.0 | 6.52 Comm | 0.018303 | 0.018303 | 0.018303 | 0.0 | 2.75 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.08 Other | | 0.04948 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 91 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56532 -384.47636 -384.47636 -172.09259 12.6299 -37.056744 -491.85094 -384.47636 0 56600 -384.47964 -384.47964 -36.677473 -24.715826 -50.786236 -34.530357 -384.47964 0 56700 -384.47971 -384.47971 0.65343479 0.61435437 0.65684914 0.68910087 -384.47971 0 56800 -384.47971 -384.47971 0.34019126 0.42313377 0.48103698 0.11640304 -384.47971 0 56900 -384.47971 -384.47971 0.025238799 0.94211616 -0.54140817 -0.3249916 -384.47971 0 57000 -384.47971 -384.47971 0.0058223169 0.0090392903 0.063853053 -0.055425392 -384.47971 0 57100 -384.47971 -384.47971 0.019451396 -0.038274982 0.10021785 -0.0035886834 -384.47971 0 57200 -384.47971 -384.47971 0.023226645 0.029388841 0.090555777 -0.050264682 -384.47971 0 57300 -384.47971 -384.47971 -0.00043690137 -0.001691098 -0.00098333126 0.0013637251 -384.47971 0 57400 -384.47971 -384.47971 -0.00011314368 -0.00011884218 -8.2950209e-05 -0.00013763864 -384.47971 0 57437 -384.47971 -384.47971 8.7066428e-06 7.1819526e-06 1.6762116e-06 1.7261764e-05 -384.47971 0 Loop time of 1.48538 on 1 procs for 905 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.476358093 -384.479707286 -384.479707286 Force two-norm initial, final = 0.612801 2.27423e-08 Force max component initial, final = 0.592856 2.08094e-08 Final line search alpha, max atom move = 1 2.08094e-08 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.26 | 1.26 | 1.26 | 0.0 | 84.83 Neigh | 0.076264 | 0.076264 | 0.076264 | 0.0 | 5.13 Comm | 0.028737 | 0.028737 | 0.028737 | 0.0 | 1.93 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.06 Other | | 0.1192 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57437 -384.5334 -384.5334 -188.19743 7.0378812 -34.422834 -537.20734 -384.5334 0 57500 -384.5374 -384.5374 -4.0029503 -1.0306192 -6.9138185 -4.0644133 -384.5374 0 57600 -384.53747 -384.53747 2.6696152 3.345251 2.4773961 2.1861985 -384.53747 0 57700 -384.53747 -384.53747 -0.064281713 -0.1765546 0.017579537 -0.033870078 -384.53747 0 57800 -384.53747 -384.53747 -0.020073654 -0.032407914 0.018622545 -0.046435593 -384.53747 0 57900 -384.53747 -384.53747 -0.00097368764 0.0032090327 -0.0048506894 -0.0012794062 -384.53747 0 58000 -384.53747 -384.53747 -0.0014266798 0.00079764378 -0.0052866137 0.00020893059 -384.53747 0 58100 -384.53747 -384.53747 -0.00019617752 -0.00012058098 0.00029276878 -0.00076072038 -384.53747 0 58200 -384.53747 -384.53747 -5.9574544e-08 1.3572941e-07 1.3477913e-07 -4.4923218e-07 -384.53747 0 58212 -384.53747 -384.53747 2.519281e-09 1.0117579e-08 3.901914e-09 -6.4616504e-09 -384.53747 0 Loop time of 0.956132 on 1 procs for 775 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.533404733 -384.537470108 -384.537470108 Force two-norm initial, final = 0.668958 6.46465e-10 Force max component initial, final = 0.647304 1.44741e-10 Final line search alpha, max atom move = 0.5 7.23705e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8114 | 0.8114 | 0.8114 | 0.0 | 84.86 Neigh | 0.039394 | 0.039394 | 0.039394 | 0.0 | 4.12 Comm | 0.026374 | 0.026374 | 0.026374 | 0.0 | 2.76 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.09 Other | | 0.0779 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58212 -384.59557 -384.59557 -198.90189 -2.7080939 -27.515555 -566.48203 -384.59557 0 58300 -384.60013 -384.60013 -8.580199 4.1586324 -28.782625 -1.1166046 -384.60013 0 58400 -384.60017 -384.60017 0.025615647 0.23593584 -0.48265226 0.32356336 -384.60017 0 58500 -384.60017 -384.60017 -0.16925969 -0.31126338 -0.098080307 -0.098435384 -384.60017 0 58600 -384.60017 -384.60017 0.0004402588 0.0013920521 -0.00016885301 9.7577297e-05 -384.60017 0 58700 -384.60017 -384.60017 -3.1973845e-07 -4.3559058e-05 -2.0863615e-05 6.3463458e-05 -384.60017 0 58771 -384.60017 -384.60017 -7.6301022e-07 -1.0197985e-06 -6.4516037e-07 -6.2407179e-07 -384.60017 0 Loop time of 0.885029 on 1 procs for 559 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.595572749 -384.600172875 -384.600172875 Force two-norm initial, final = 0.705158 1.63972e-09 Force max component initial, final = 0.682329 1.22763e-09 Final line search alpha, max atom move = 1 1.22763e-09 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7121 | 0.7121 | 0.7121 | 0.0 | 80.46 Neigh | 0.081505 | 0.081505 | 0.081505 | 0.0 | 9.21 Comm | 0.019891 | 0.019891 | 0.019891 | 0.0 | 2.25 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.07 Other | | 0.0708 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58771 -384.66068 -384.66068 -202.14586 -17.352979 -15.112761 -573.97183 -384.66068 0 58800 -384.66512 -384.66512 -4.2540588 -13.283782 6.8554312 -6.3338258 -384.66512 0 58900 -384.66547 -384.66547 -0.87485356 -1.8508618 0.18512556 -0.95882444 -384.66547 0 59000 -384.66548 -384.66548 0.022036311 -0.6456975 -0.38323349 1.0950399 -384.66548 0 59100 -384.66548 -384.66548 0.10492758 0.059244034 0.095150608 0.16038809 -384.66548 0 59182 -384.66548 -384.66548 -0.015006711 -0.041035782 -0.013069314 0.0090849621 -384.66548 0 Loop time of 0.574504 on 1 procs for 411 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.660675248 -384.665479172 -384.665479172 Force two-norm initial, final = 0.714663 5.31677e-05 Force max component initial, final = 0.691095 4.93807e-05 Final line search alpha, max atom move = 1 4.93807e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38739 | 0.38739 | 0.38739 | 0.0 | 67.43 Neigh | 0.077116 | 0.077116 | 0.077116 | 0.0 | 13.42 Comm | 0.048552 | 0.048552 | 0.048552 | 0.0 | 8.45 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.01 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.09 Other | | 0.06087 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19499 ave 19499 max 19499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19499 Ave neighs/atom = 168.095 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59182 -384.7255 -384.7255 -195.781 -37.336623 3.7303668 -553.73674 -384.7255 0 59200 -384.72952 -384.72952 19.747939 -7.94673 86.476778 -19.28623 -384.72952 0 59300 -384.73003 -384.73003 -0.81037262 -0.50644019 -0.1961395 -1.7285382 -384.73003 0 59400 -384.73004 -384.73004 0.12009161 -0.61662327 0.65644725 0.32045086 -384.73004 0 59500 -384.73004 -384.73004 0.023322539 0.092917856 -0.03436466 0.01141442 -384.73004 0 59600 -384.73004 -384.73004 0.0064503084 -0.034006264 0.056914922 -0.0035577329 -384.73004 0 59700 -384.73004 -384.73004 -5.6240614e-05 1.4046481e-05 -3.3489395e-05 -0.00014927893 -384.73004 0 59800 -384.73004 -384.73004 -2.7378031e-05 -2.1064955e-05 -3.1026324e-05 -3.0042814e-05 -384.73004 0 59900 -384.73004 -384.73004 -1.7595045e-07 7.6715173e-08 -8.6184734e-08 -5.1838178e-07 -384.73004 0 59971 -384.73004 -384.73004 -1.8135006e-09 -3.2702646e-09 2.0620483e-08 -2.2790721e-08 -384.73004 0 Loop time of 1.63068 on 1 procs for 789 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.72549643 -384.730039079 -384.730039079 Force two-norm initial, final = 0.690912 3.7517e-11 Force max component initial, final = 0.666491 2.74387e-11 Final line search alpha, max atom move = 1 2.74387e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3879 | 1.3879 | 1.3879 | 0.0 | 85.11 Neigh | 0.047494 | 0.047494 | 0.047494 | 0.0 | 2.91 Comm | 0.064105 | 0.064105 | 0.064105 | 0.0 | 3.93 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.05 Other | | 0.1302 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59971 -384.78602 -384.78602 -178.6909 -62.1838 29.208351 -503.09725 -384.78602 0 60000 -384.78987 -384.78987 33.88202 46.234243 47.913498 7.4983186 -384.78987 0 60100 -384.79013 -384.79013 6.6208565 15.627425 -5.4629329 9.6980775 -384.79013 0 60200 -384.79015 -384.79015 0.41673265 0.5583375 0.92641469 -0.23455423 -384.79015 0 60300 -384.79015 -384.79015 0.089583796 0.059109235 0.0025952143 0.20704694 -384.79015 0 60400 -384.79015 -384.79015 -0.0025783931 0.014203187 -0.0025518002 -0.019386566 -384.79015 0 60500 -384.79015 -384.79015 -0.057947983 -0.021205415 -0.024485046 -0.12815349 -384.79015 0 60575 -384.79015 -384.79015 -0.0027839513 -0.0062857391 0.0044562662 -0.0065223809 -384.79015 0 Loop time of 0.707865 on 1 procs for 604 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.786022163 -384.790151683 -384.790151683 Force two-norm initial, final = 0.632167 1.33463e-05 Force max component initial, final = 0.605341 7.85001e-06 Final line search alpha, max atom move = 1 7.85001e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56055 | 0.56055 | 0.56055 | 0.0 | 79.19 Neigh | 0.062247 | 0.062247 | 0.062247 | 0.0 | 8.79 Comm | 0.03157 | 0.03157 | 0.03157 | 0.0 | 4.46 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.08 Other | | 0.05281 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60575 -384.83825 -384.83825 -150.95017 -94.531038 60.46778 -418.78725 -384.83825 0 60600 -384.84045 -384.84045 -37.466012 -30.972267 -71.976048 -9.4497224 -384.84045 0 60611 -384.8409 -384.8409 -4.1701563 -130.28209 107.01633 10.755286 -384.8409 0 Loop time of 0.126588 on 1 procs for 36 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.838249068 -384.840896793 -384.840896793 Force two-norm initial, final = 0.539255 0.205063 Force max component initial, final = 0.503754 0.156635 Final line search alpha, max atom move = 2.77016e-07 4.33904e-08 Iterations, force evaluations = 36 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093793 | 0.093793 | 0.093793 | 0.0 | 74.09 Neigh | 0.024626 | 0.024626 | 0.024626 | 0.0 | 19.45 Comm | 0.002579 | 0.002579 | 0.002579 | 0.0 | 2.04 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.04 Other | | 0.005513 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60611 -384.87679 -384.87679 -115.15512 -254.13187 202.15906 -293.49254 -384.87679 0 60700 -384.87855 -384.87855 -13.67549 0.78208747 -19.68964 -22.118916 -384.87855 0 60800 -384.87857 -384.87857 1.1309094 0.79235981 1.8394392 0.7609293 -384.87857 0 60900 -384.87857 -384.87857 0.14643543 0.19375721 0.12959115 0.11595792 -384.87857 0 61000 -384.87857 -384.87857 -2.6378405e-06 0.052810565 0.021076719 -0.073895198 -384.87857 0 61100 -384.87857 -384.87857 2.5815114e-05 -0.0014681155 0.00039645747 0.0011491034 -384.87857 0 61200 -384.87857 -384.87857 1.4309442e-05 1.549218e-05 1.5329948e-05 1.2106198e-05 -384.87857 0 61300 -384.87857 -384.87857 8.8997654e-06 9.9067585e-06 9.6719414e-06 7.1205964e-06 -384.87857 0 61400 -384.87857 -384.87857 9.0414352e-11 1.3788803e-09 -2.1449012e-09 1.037264e-09 -384.87857 0 61402 -384.87857 -384.87857 9.6646556e-09 1.2791371e-08 7.3387345e-09 8.8638609e-09 -384.87857 0 Loop time of 0.966474 on 1 procs for 791 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.876788995 -384.878573979 -384.878573979 Force two-norm initial, final = 0.533714 2.14102e-11 Force max component initial, final = 0.352961 1.53858e-11 Final line search alpha, max atom move = 1 1.53858e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79973 | 0.79973 | 0.79973 | 0.0 | 82.75 Neigh | 0.058447 | 0.058447 | 0.058447 | 0.0 | 6.05 Comm | 0.025367 | 0.025367 | 0.025367 | 0.0 | 2.62 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.07 Other | | 0.08204 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 83 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61402 -384.89941 -384.89941 -63.651709 -143.73105 127.90003 -175.12411 -384.89941 0 61500 -384.89993 -384.89993 2.7845482 2.2002676 2.4196415 3.7337353 -384.89993 0 61600 -384.89993 -384.89993 0.5791227 0.35115491 0.5988168 0.78739639 -384.89993 0 61700 -384.89993 -384.89993 0.71135048 1.1392567 0.21176798 0.78302678 -384.89993 0 61800 -384.89993 -384.89993 0.23319859 -0.34460293 0.52826666 0.51593204 -384.89993 0 61900 -384.89993 -384.89993 0.032641191 -0.021203319 0.060252931 0.058873962 -384.89993 0 62000 -384.89993 -384.89993 0.038628579 0.029779617 0.051695073 0.034411046 -384.89993 0 62100 -384.89993 -384.89993 0.019481053 0.015270625 0.036370628 0.0068019054 -384.89993 0 62200 -384.89993 -384.89993 -0.0008735011 -0.00077115835 0.00068510303 -0.002534448 -384.89993 0 62300 -384.89993 -384.89993 -4.2932887e-06 7.3176363e-07 4.2767719e-06 -1.7888402e-05 -384.89993 0 62366 -384.89993 -384.89993 8.4371516e-09 -1.1193176e-08 -1.4826426e-08 5.1331057e-08 -384.89993 0 Loop time of 1.15005 on 1 procs for 964 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.89940971 -384.89993143 -384.89993143 Force two-norm initial, final = 0.318502 1.9617e-10 Force max component initial, final = 0.210574 6.17286e-11 Final line search alpha, max atom move = 1 6.17286e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99853 | 0.99853 | 0.99853 | 0.0 | 86.82 Neigh | 0.016603 | 0.016603 | 0.016603 | 0.0 | 1.44 Comm | 0.04181 | 0.04181 | 0.04181 | 0.0 | 3.64 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.08 Other | | 0.09203 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 62366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62366 -384.90571 -384.90571 -17.570595 -158.61903 153.97461 -48.067366 -384.90571 0 62400 -384.90582 -384.90582 2.7164918 0.58664958 6.5058439 1.0569819 -384.90582 0 62500 -384.90582 -384.90582 0.017206548 0.77026834 0.049560483 -0.76820918 -384.90582 0 62600 -384.90582 -384.90582 -0.011462263 -0.24154333 -0.06791093 0.27506747 -384.90582 0 62700 -384.90582 -384.90582 -0.007320549 -0.010167514 -0.0046619783 -0.007132155 -384.90582 0 62800 -384.90582 -384.90582 -2.761066e-09 4.4441446e-09 1.3216448e-08 -2.5943791e-08 -384.90582 0 62801 -384.90582 -384.90582 3.0102367e-08 3.2864537e-08 3.4369777e-08 2.3072785e-08 -384.90582 0 Loop time of 0.689531 on 1 procs for 435 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.905711111 -384.905820675 -384.905820675 Force two-norm initial, final = 0.27272 6.36829e-11 Force max component initial, final = 0.190711 4.13093e-11 Final line search alpha, max atom move = 1 4.13093e-11 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57938 | 0.57938 | 0.57938 | 0.0 | 84.03 Neigh | 0.025435 | 0.025435 | 0.025435 | 0.0 | 3.69 Comm | 0.012674 | 0.012674 | 0.012674 | 0.0 | 1.84 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.07 Other | | 0.07146 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62801 -384.89901 -384.89901 20.763412 7.0878738 -1.3490011 56.551363 -384.89901 0 62900 -384.89905 -384.89905 -0.33073498 -0.12446939 -0.90666819 0.038932654 -384.89905 0 63000 -384.89905 -384.89905 -0.16415692 -0.18449924 -0.067427875 -0.24054364 -384.89905 0 63100 -384.89905 -384.89905 -0.27209665 -0.5880636 -0.17456147 -0.053664868 -384.89905 0 63200 -384.89905 -384.89905 0.005850526 0.0089311552 0.012995631 -0.0043752085 -384.89905 0 63300 -384.89905 -384.89905 -0.00069008054 -0.0053903019 -0.01671446 0.02003452 -384.89905 0 63394 -384.89905 -384.89905 0.00046526819 0.0040532064 0.00052319889 -0.0031806007 -384.89905 0 Loop time of 0.771427 on 1 procs for 593 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.89900638 -384.89905356 -384.89905356 Force two-norm initial, final = 0.0711473 6.29756e-06 Force max component initial, final = 0.0679915 4.87333e-06 Final line search alpha, max atom move = 1 4.87333e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65899 | 0.65899 | 0.65899 | 0.0 | 85.43 Neigh | 0.010489 | 0.010489 | 0.010489 | 0.0 | 1.36 Comm | 0.016685 | 0.016685 | 0.016685 | 0.0 | 2.16 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.08 Other | | 0.08455 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 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 : 63394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63394 -384.89032 -384.89032 26.517801 -159.39564 166.08517 72.863869 -384.89032 0 63400 -384.89042 -384.89042 -107.80141 -158.42635 -58.143837 -106.83404 -384.89042 0 63500 -384.89047 -384.89047 0.8183217 1.7238725 1.5990387 -0.86794608 -384.89047 0 63600 -384.89047 -384.89047 1.1121255 -0.83340016 2.3463728 1.8234039 -384.89047 0 63700 -384.89047 -384.89047 0.58212419 0.072493537 1.3669674 0.30691161 -384.89047 0 63800 -384.89047 -384.89047 -0.034797722 -0.010237889 -0.047030451 -0.047124827 -384.89047 0 63900 -384.89047 -384.89047 8.8389177e-06 -0.00027561868 0.00032659838 -2.4462951e-05 -384.89047 0 64000 -384.89047 -384.89047 2.1567111e-07 2.9277467e-07 9.041589e-08 2.6382278e-07 -384.89047 0 64089 -384.89047 -384.89047 -3.3203795e-08 -7.7429398e-08 -4.3518993e-08 2.1337006e-08 -384.89047 0 Loop time of 0.808586 on 1 procs for 695 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.890318614 -384.890466459 -384.890466459 Force two-norm initial, final = 0.291474 1.1896e-10 Force max component initial, final = 0.199689 9.31302e-11 Final line search alpha, max atom move = 1 9.31302e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70744 | 0.70744 | 0.70744 | 0.0 | 87.49 Neigh | 0.0072033 | 0.0072033 | 0.0072033 | 0.0 | 0.89 Comm | 0.032336 | 0.032336 | 0.032336 | 0.0 | 4.00 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.09 Other | | 0.06076 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 64089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64089 -384.87267 -384.87267 54.606147 -153.07057 168.3869 148.50212 -384.87267 0 64100 -384.87296 -384.87296 -25.291652 1.2108664 -29.656105 -47.429717 -384.87296 0 64200 -384.87304 -384.87304 -6.7532595 -10.85264 -2.0838777 -7.3232606 -384.87304 0 64300 -384.87304 -384.87304 0.10600216 0.38950346 -0.22250352 0.15100655 -384.87304 0 64400 -384.87304 -384.87304 -0.050366318 0.2405099 -0.16884031 -0.22276855 -384.87304 0 64500 -384.87304 -384.87304 0.0078919909 0.0070376423 0.011277051 0.0053612795 -384.87304 0 64600 -384.87304 -384.87304 -0.00046576775 -0.00053633932 -0.00042452732 -0.00043643662 -384.87304 0 64636 -384.87304 -384.87304 -0.00050409163 -0.00059815737 -0.00045154233 -0.00046257519 -384.87304 0 Loop time of 0.747971 on 1 procs for 547 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.872668093 -384.873041625 -384.873041625 Force two-norm initial, final = 0.330539 1.06223e-06 Force max component initial, final = 0.202463 7.19501e-07 Final line search alpha, max atom move = 1 7.19501e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66995 | 0.66995 | 0.66995 | 0.0 | 89.57 Neigh | 0.016348 | 0.016348 | 0.016348 | 0.0 | 2.19 Comm | 0.015378 | 0.015378 | 0.015378 | 0.0 | 2.06 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.07 Other | | 0.04564 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64636 -384.85029 -384.85029 70.726606 -137.39492 159.97305 189.60169 -384.85029 0 64700 -384.85083 -384.85083 -0.49559282 0.19870761 0.52594744 -2.2114335 -384.85083 0 64800 -384.85084 -384.85084 0.014640782 -0.079049723 0.044394114 0.078577954 -384.85084 0 64900 -384.85084 -384.85084 0.060777463 0.02420084 0.084123479 0.074008071 -384.85084 0 65000 -384.85084 -384.85084 0.0022301502 -0.010836648 0.016251804 0.0012752944 -384.85084 0 65100 -384.85084 -384.85084 -1.8928298e-05 3.9838929e-05 -0.00010280885 6.1850316e-06 -384.85084 0 65200 -384.85084 -384.85084 -3.3237855e-09 -1.3826553e-08 -2.388327e-09 6.2435231e-09 -384.85084 0 65237 -384.85084 -384.85084 2.4696822e-09 1.1541863e-08 2.4325621e-09 -6.5653786e-09 -384.85084 0 Loop time of 1.30029 on 1 procs for 601 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.850293698 -384.850842947 -384.850842947 Force two-norm initial, final = 0.346827 3.11885e-11 Force max component initial, final = 0.227988 1.38841e-11 Final line search alpha, max atom move = 1 1.38841e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0963 | 1.0963 | 1.0963 | 0.0 | 84.31 Neigh | 0.050857 | 0.050857 | 0.050857 | 0.0 | 3.91 Comm | 0.040561 | 0.040561 | 0.040561 | 0.0 | 3.12 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.05 Other | | 0.1118 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65237 -384.82696 -384.82696 75.416663 -115.63676 141.90907 199.97768 -384.82696 0 65300 -384.82753 -384.82753 4.4625013 6.539352 -4.2464859 11.094638 -384.82753 0 65400 -384.82754 -384.82754 -0.90613011 -0.68369853 -0.91741748 -1.1172743 -384.82754 0 65500 -384.82754 -384.82754 0.22669696 0.20049646 0.28926996 0.19032446 -384.82754 0 65600 -384.82754 -384.82754 0.36273074 0.41349071 0.3659061 0.30879542 -384.82754 0 65700 -384.82754 -384.82754 -0.00031467114 -0.002831124 -0.0016727718 0.0035598824 -384.82754 0 65800 -384.82754 -384.82754 -7.1243001e-05 -0.0001394795 -0.00032442709 0.00025017758 -384.82754 0 65900 -384.82754 -384.82754 -2.7332323e-05 -7.9168165e-05 2.6772692e-06 -5.5060728e-06 -384.82754 0 65980 -384.82754 -384.82754 2.8648978e-07 5.3657628e-08 5.3960018e-07 2.6621152e-07 -384.82754 0 Loop time of 0.8894 on 1 procs for 743 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.826962972 -384.827543902 -384.827543902 Force two-norm initial, final = 0.33264 5.11731e-09 Force max component initial, final = 0.240487 1.03514e-09 Final line search alpha, max atom move = 1 1.03514e-09 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73469 | 0.73469 | 0.73469 | 0.0 | 82.60 Neigh | 0.040785 | 0.040785 | 0.040785 | 0.0 | 4.59 Comm | 0.033705 | 0.033705 | 0.033705 | 0.0 | 3.79 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.08 Other | | 0.07935 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19491 ave 19491 max 19491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19491 Ave neighs/atom = 168.026 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65980 -384.80547 -384.80547 71.007629 -89.86277 118.71824 184.16742 -384.80547 0 66000 -384.8059 -384.8059 8.215328 3.9629063 -11.349083 32.032161 -384.8059 0 66100 -384.80595 -384.80595 1.2103411 -1.0572257 1.3503005 3.3379485 -384.80595 0 66200 -384.80595 -384.80595 0.13657897 0.14989867 0.21507756 0.044760686 -384.80595 0 66300 -384.80595 -384.80595 0.080288078 0.078402563 0.015874586 0.14658709 -384.80595 0 66400 -384.80595 -384.80595 0.02935254 0.031829692 0.03185487 0.024373058 -384.80595 0 66500 -384.80595 -384.80595 0.0023145028 0.0014338159 0.0036303219 0.0018793705 -384.80595 0 66600 -384.80595 -384.80595 5.261212e-06 -2.9307602e-05 3.0736055e-05 1.4355183e-05 -384.80595 0 66700 -384.80595 -384.80595 1.4001032e-07 1.2713884e-06 -8.500803e-07 -1.277106e-09 -384.80595 0 66800 -384.80595 -384.80595 1.2037253e-08 1.6833801e-08 -1.3070077e-09 2.0584966e-08 -384.80595 0 66870 -384.80595 -384.80595 8.5221725e-11 3.5608027e-10 1.2687814e-09 -1.3691965e-09 -384.80595 0 Loop time of 1.34861 on 1 procs for 890 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.805471673 -384.805950459 -384.805950459 Force two-norm initial, final = 0.291092 2.93269e-12 Force max component initial, final = 0.221496 1.64658e-12 Final line search alpha, max atom move = 1 1.64658e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1433 | 1.1433 | 1.1433 | 0.0 | 84.77 Neigh | 0.023851 | 0.023851 | 0.023851 | 0.0 | 1.77 Comm | 0.057369 | 0.057369 | 0.057369 | 0.0 | 4.25 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.07 Other | | 0.1231 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66870 -384.78914 -384.78914 54.274106 -66.087882 84.962255 143.94795 -384.78914 0 66900 -384.78941 -384.78941 18.254223 24.261362 20.853583 9.6477226 -384.78941 0 66902 -384.78941 -384.78941 17.639064 23.464653 20.207436 9.2451048 -384.78941 0 Loop time of 0.130403 on 1 procs for 32 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.789144103 -384.78940663 -384.78940663 Force two-norm initial, final = 0.221296 0.0401476 Force max component initial, final = 0.173142 0.0282294 Final line search alpha, max atom move = 5.40528e-06 1.52588e-07 Iterations, force evaluations = 32 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11154 | 0.11154 | 0.11154 | 0.0 | 85.53 Neigh | 0.011059 | 0.011059 | 0.011059 | 0.0 | 8.48 Comm | 0.0024574 | 0.0024574 | 0.0024574 | 0.0 | 1.88 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.01 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.06 Other | | 0.005261 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 66902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66902 -384.77884 -384.77884 51.938108 -18.289154 73.117228 100.98625 -384.77884 0 67000 -384.77901 -384.77901 0.06601328 0.033517569 0.16530743 -0.00078516402 -384.77901 0 67100 -384.77902 -384.77902 0.05680958 -0.021846996 0.048369185 0.14390655 -384.77902 0 67200 -384.77902 -384.77902 0.28401773 0.27923065 0.38632102 0.18650151 -384.77902 0 67300 -384.77902 -384.77902 -0.0072477171 0.013130248 -0.046546221 0.011672822 -384.77902 0 67400 -384.77902 -384.77902 -9.6331177e-06 -0.00027991798 0.00053282751 -0.00028180888 -384.77902 0 67401 -384.77902 -384.77902 1.747477e-05 2.5315908e-05 1.0664557e-05 1.6443845e-05 -384.77902 0 Loop time of 0.588388 on 1 procs for 499 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.778842267 -384.779015568 -384.779015568 Force two-norm initial, final = 0.155159 1.07672e-07 Force max component initial, final = 0.121474 3.0456e-08 Final line search alpha, max atom move = 1 3.0456e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51998 | 0.51998 | 0.51998 | 0.0 | 88.37 Neigh | 0.015892 | 0.015892 | 0.015892 | 0.0 | 2.70 Comm | 0.013328 | 0.013328 | 0.013328 | 0.0 | 2.27 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.07 Other | | 0.03866 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 67401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67401 -384.77472 -384.77472 14.498706 -15.128053 21.931918 36.692252 -384.77472 0 67500 -384.77474 -384.77474 -0.70223295 -0.43442891 -0.58963269 -1.0826373 -384.77474 0 67600 -384.77474 -384.77474 -0.064164744 -0.074155111 -0.065229119 -0.053110004 -384.77474 0 67700 -384.77474 -384.77474 -9.0100326e-05 -0.00085176296 0.00096652753 -0.00038506556 -384.77474 0 67800 -384.77474 -384.77474 1.0388727e-06 1.4451737e-06 2.2955077e-06 -6.240633e-07 -384.77474 0 67872 -384.77474 -384.77474 4.5103933e-09 6.5710662e-09 4.0375281e-09 2.9225855e-09 -384.77474 0 Loop time of 0.606137 on 1 procs for 471 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.77471509 -384.774737119 -384.774737119 Force two-norm initial, final = 0.0560456 1.2059e-11 Force max component initial, final = 0.0441393 7.90515e-12 Final line search alpha, max atom move = 1 7.90515e-12 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53616 | 0.53616 | 0.53616 | 0.0 | 88.46 Neigh | 0.0069482 | 0.0069482 | 0.0069482 | 0.0 | 1.15 Comm | 0.024525 | 0.024525 | 0.024525 | 0.0 | 4.05 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.07 Other | | 0.03796 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67872 -384.77722 -384.77722 -7.4765575 10.84755 -10.84035 -22.436873 -384.77722 0 67900 -384.77723 -384.77723 -0.48303747 -4.6119663 2.7787342 0.38411965 -384.77723 0 68000 -384.77723 -384.77723 -0.57974415 -0.51114853 -0.6057784 -0.62230551 -384.77723 0 68100 -384.77723 -384.77723 0.00055609138 0.017633708 -0.0051476126 -0.010817822 -384.77723 0 68200 -384.77723 -384.77723 0.0033332124 -0.0028236631 0.052601448 -0.039778147 -384.77723 0 68300 -384.77723 -384.77723 -0.0028877259 0.012517631 0.012194567 -0.033375376 -384.77723 0 68400 -384.77723 -384.77723 -1.5295017e-05 -6.0231046e-05 3.5787025e-05 -2.1441028e-05 -384.77723 0 68500 -384.77723 -384.77723 -3.2721938e-07 8.6499346e-07 -7.6596417e-07 -1.0806874e-06 -384.77723 0 68600 -384.77723 -384.77723 3.173441e-08 3.8325911e-08 3.6654341e-08 2.0222979e-08 -384.77723 0 68700 -384.77723 -384.77723 2.9194351e-10 -1.5173566e-08 2.2478558e-08 -6.4291617e-09 -384.77723 0 68716 -384.77723 -384.77723 8.3963512e-09 1.9712711e-08 6.9801811e-09 -1.5038381e-09 -384.77723 0 Loop time of 0.955541 on 1 procs for 844 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.777221258 -384.777233137 -384.777233137 Force two-norm initial, final = 0.0340083 2.52803e-11 Force max component initial, final = 0.0269912 2.37134e-11 Final line search alpha, max atom move = 1 2.37134e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85797 | 0.85797 | 0.85797 | 0.0 | 89.79 Neigh | 0.0066013 | 0.0066013 | 0.0066013 | 0.0 | 0.69 Comm | 0.02185 | 0.02185 | 0.02185 | 0.0 | 2.29 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.08 Other | | 0.06822 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 68716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68716 -384.78655 -384.78655 -29.869529 36.165983 -44.642644 -81.131925 -384.78655 0 68800 -384.78665 -384.78665 2.4331634 2.9483114 4.033829 0.31734971 -384.78665 0 68900 -384.78665 -384.78665 0.34539076 0.30005911 0.27145307 0.46466009 -384.78665 0 69000 -384.78665 -384.78665 -0.0028131348 -0.12693761 0.076574298 0.041923909 -384.78665 0 69068 -384.78665 -384.78665 0.0014293864 -0.0046040413 -0.0035399127 0.012432113 -384.78665 0 Loop time of 0.622197 on 1 procs for 352 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.78655113 -384.786648556 -384.786648556 Force two-norm initial, final = 0.122526 3.29309e-05 Force max component initial, final = 0.0975994 1.49561e-05 Final line search alpha, max atom move = 1 1.49561e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52486 | 0.52486 | 0.52486 | 0.0 | 84.36 Neigh | 0.013793 | 0.013793 | 0.013793 | 0.0 | 2.22 Comm | 0.02286 | 0.02286 | 0.02286 | 0.0 | 3.67 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.05 Other | | 0.06029 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 69068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69068 -384.80155 -384.80155 -47.584995 61.606296 -73.904989 -130.45629 -384.80155 0 69083 -384.80191 -384.80191 21.215371 26.006687 25.042873 12.596553 -384.80191 0 Loop time of 0.0778849 on 1 procs for 15 steps with 116 atoms 41.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.801545225 -384.801905887 -384.801905887 Force two-norm initial, final = 0.199591 0.0474029 Force max component initial, final = 0.156928 0.031277 Final line search alpha, max atom move = 4.8786e-06 1.52588e-07 Iterations, force evaluations = 15 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068678 | 0.068678 | 0.068678 | 0.0 | 88.18 Neigh | 0.0055773 | 0.0055773 | 0.0055773 | 0.0 | 7.16 Comm | 0.0012321 | 0.0012321 | 0.0012321 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.04 Other | | 0.002367 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69083 -384.82163 -384.82163 -42.084461 109.06454 -80.224426 -155.0935 -384.82163 0 69100 -384.8221 -384.8221 56.196305 87.065655 44.630396 36.892864 -384.8221 0 69200 -384.82231 -384.82231 -0.17004532 1.0627156 -2.8061115 1.2332599 -384.82231 0 69300 -384.82231 -384.82231 -0.24253165 -0.3785008 0.42508885 -0.77418298 -384.82231 0 69400 -384.82231 -384.82231 0.013204815 0.035898916 0.031192865 -0.027477334 -384.82231 0 69500 -384.82231 -384.82231 5.8582927e-05 0.0021398446 0.00062763155 -0.0025917274 -384.82231 0 69600 -384.82231 -384.82231 2.1454173e-06 2.2479342e-06 2.2860292e-06 1.9022885e-06 -384.82231 0 69700 -384.82231 -384.82231 1.2148376e-09 2.7295709e-08 -7.1754209e-09 -1.6475776e-08 -384.82231 0 69731 -384.82231 -384.82231 9.3263996e-09 6.329366e-09 1.5629963e-08 6.01987e-09 -384.82231 0 Loop time of 0.78741 on 1 procs for 648 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.821631421 -384.822314036 -384.822314036 Force two-norm initial, final = 0.254685 2.19259e-11 Force max component initial, final = 0.186547 1.87999e-11 Final line search alpha, max atom move = 1 1.87999e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65414 | 0.65414 | 0.65414 | 0.0 | 83.08 Neigh | 0.043877 | 0.043877 | 0.043877 | 0.0 | 5.57 Comm | 0.019527 | 0.019527 | 0.019527 | 0.0 | 2.48 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.09 Other | | 0.06902 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69731 -384.84442 -384.84442 -69.781872 108.12995 -128.46447 -189.0111 -384.84442 0 69800 -384.84496 -384.84496 19.689912 29.496865 22.226026 7.346845 -384.84496 0 69900 -384.84497 -384.84497 -0.30669041 -0.13384527 -0.39514602 -0.39107994 -384.84497 0 70000 -384.84497 -384.84497 -0.17587621 -0.064178511 -0.28207391 -0.18137622 -384.84497 0 70100 -384.84497 -384.84497 -0.084147974 0.22749681 -0.045504953 -0.43443578 -384.84497 0 70200 -384.84497 -384.84497 0.00041251031 0.0030715714 -0.0039325084 0.002098468 -384.84497 0 70300 -384.84497 -384.84497 0.0023819263 0.0027750115 0.0018156804 0.0025550869 -384.84497 0 70400 -384.84497 -384.84497 6.4987681e-06 2.6618531e-05 -7.6109441e-06 4.8871726e-07 -384.84497 0 70470 -384.84497 -384.84497 3.4238994e-09 -2.9243177e-08 9.9183273e-08 -5.9668398e-08 -384.84497 0 Loop time of 0.993197 on 1 procs for 739 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.844423276 -384.844969502 -384.844969502 Force two-norm initial, final = 0.310372 2.11819e-10 Force max component initial, final = 0.227328 1.19295e-10 Final line search alpha, max atom move = 1 1.19295e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86319 | 0.86319 | 0.86319 | 0.0 | 86.91 Neigh | 0.021834 | 0.021834 | 0.021834 | 0.0 | 2.20 Comm | 0.020851 | 0.020851 | 0.020851 | 0.0 | 2.10 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.07 Other | | 0.08646 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70470 -384.86661 -384.86661 -67.243684 129.20522 -148.24193 -182.69434 -384.86661 0 70500 -384.86711 -384.86711 -3.9344896 -7.770172 -6.4927028 2.4594059 -384.86711 0 70600 -384.86716 -384.86716 -0.05192067 -0.27924343 -0.13444823 0.25792965 -384.86716 0 70700 -384.86716 -384.86716 0.13869117 0.14016502 0.14041067 0.13549782 -384.86716 0 70771 -384.86716 -384.86716 0.0021316916 0.0011920964 0.0010392313 0.0041637471 -384.86716 0 Loop time of 0.689624 on 1 procs for 301 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.866614022 -384.867155839 -384.867155839 Force two-norm initial, final = 0.328602 9.70991e-06 Force max component initial, final = 0.219709 5.00788e-06 Final line search alpha, max atom move = 1 5.00788e-06 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52396 | 0.52396 | 0.52396 | 0.0 | 75.98 Neigh | 0.074291 | 0.074291 | 0.074291 | 0.0 | 10.77 Comm | 0.034844 | 0.034844 | 0.034844 | 0.0 | 5.05 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.01599 | 0.01599 | 0.01599 | 0.0 | 2.32 Other | | 0.04047 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70771 -384.88485 -384.88485 -53.910406 147.27697 -158.63871 -150.36948 -384.88485 0 70800 -384.88522 -384.88522 -1.7867095 -5.2019113 2.3423724 -2.5005895 -384.88522 0 70900 -384.88525 -384.88525 0.91827223 -0.10965202 0.16136615 2.7031025 -384.88525 0 71000 -384.88525 -384.88525 0.15750235 0.18783268 0.01289199 0.27178239 -384.88525 0 71100 -384.88525 -384.88525 0.3903194 0.4972 0.65929428 0.014463902 -384.88525 0 71200 -384.88525 -384.88525 0.0048697256 0.0038669422 0.00079987003 0.0099423645 -384.88525 0 71300 -384.88525 -384.88525 -3.5171116e-06 5.3896418e-05 -2.4363355e-05 -4.0084397e-05 -384.88525 0 71400 -384.88525 -384.88525 -6.6353539e-05 -6.8923264e-05 -6.1335047e-05 -6.8802305e-05 -384.88525 0 71500 -384.88525 -384.88525 -6.7851744e-07 -1.0313465e-06 -1.6860586e-07 -8.3559992e-07 -384.88525 0 71565 -384.88525 -384.88525 1.9685595e-09 -3.2730166e-09 1.346466e-09 7.8322291e-09 -384.88525 0 Loop time of 1.2389 on 1 procs for 794 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.884849484 -384.885247121 -384.885247121 Force two-norm initial, final = 0.321041 1.18704e-11 Force max component initial, final = 0.190762 9.41909e-12 Final line search alpha, max atom move = 1 9.41909e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0196 | 1.0196 | 1.0196 | 0.0 | 82.30 Neigh | 0.020554 | 0.020554 | 0.020554 | 0.0 | 1.66 Comm | 0.023726 | 0.023726 | 0.023726 | 0.0 | 1.92 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.016464 | 0.016464 | 0.016464 | 0.0 | 1.33 Other | | 0.1584 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71565 -384.89587 -384.89587 -32.337638 154.88473 -162.97703 -88.920615 -384.89587 0 71600 -384.89605 -384.89605 0.62507122 -0.58024875 0.492289 1.9631734 -384.89605 0 71700 -384.89606 -384.89606 0.062588053 -0.058235796 -0.0055121714 0.25151213 -384.89606 0 71800 -384.89606 -384.89606 -0.71436365 -1.0208223 -0.6027184 -0.51955027 -384.89606 0 71900 -384.89606 -384.89606 9.827277e-05 -0.0012671989 -0.0031831799 0.0047451972 -384.89606 0 72000 -384.89606 -384.89606 2.1935701e-06 5.6626635e-06 3.7466854e-06 -2.8286385e-06 -384.89606 0 72043 -384.89606 -384.89606 7.1749447e-08 1.04282e-07 5.7821222e-08 5.3145119e-08 -384.89606 0 Loop time of 0.749877 on 1 procs for 478 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.895874358 -384.896059487 -384.896059487 Force two-norm initial, final = 0.292338 2.00374e-10 Force max component initial, final = 0.195964 1.25341e-10 Final line search alpha, max atom move = 1 1.25341e-10 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63957 | 0.63957 | 0.63957 | 0.0 | 85.29 Neigh | 0.017942 | 0.017942 | 0.017942 | 0.0 | 2.39 Comm | 0.030959 | 0.030959 | 0.030959 | 0.0 | 4.13 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.01 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.07 Other | | 0.06078 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 38 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 : 72043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72043 -384.89471 -384.89471 4.3094914 156.85455 -154.90853 10.982452 -384.89471 0 72100 -384.89479 -384.89479 3.2581739 1.6475899 4.0587953 4.0681365 -384.89479 0 72200 -384.89479 -384.89479 1.1556197 0.7682018 0.53988491 2.1587724 -384.89479 0 72300 -384.89479 -384.89479 0.48376421 0.79421359 0.61529115 0.041787902 -384.89479 0 72400 -384.89479 -384.89479 -0.25426584 1.6356514 -0.86998203 -1.5284669 -384.89479 0 72460 -384.89479 -384.89479 -0.044194803 -0.062786509 -0.080593998 0.010796099 -384.89479 0 Loop time of 0.631303 on 1 procs for 417 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.894712561 -384.894787341 -384.894787341 Force two-norm initial, final = 0.265647 0.000141874 Force max component initial, final = 0.188595 9.6933e-05 Final line search alpha, max atom move = 1 9.6933e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57774 | 0.57774 | 0.57774 | 0.0 | 91.52 Neigh | 0.0059245 | 0.0059245 | 0.0059245 | 0.0 | 0.94 Comm | 0.011439 | 0.011439 | 0.011439 | 0.0 | 1.81 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.06 Other | | 0.03572 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72460 -384.87886 -384.87886 47.596021 145.96517 -137.54271 134.3656 -384.87886 0 72500 -384.87918 -384.87918 -3.5233605 6.8486605 -8.7612203 -8.6575217 -384.87918 0 72600 -384.87919 -384.87919 -0.10075652 -0.25535457 -0.086658905 0.039743903 -384.87919 0 72700 -384.87919 -384.87919 0.19795212 0.11912558 0.44772881 0.027001976 -384.87919 0 72800 -384.87919 -384.87919 0.039230354 0.021846358 0.042688695 0.053156008 -384.87919 0 72900 -384.87919 -384.87919 0.0099016489 0.0056245182 0.0022896399 0.021790789 -384.87919 0 73000 -384.87919 -384.87919 0.00017879595 0.00016474242 0.00025745897 0.00011418647 -384.87919 0 73100 -384.87919 -384.87919 1.2247865e-06 4.0250072e-06 4.7836485e-07 -8.2901261e-07 -384.87919 0 73200 -384.87919 -384.87919 3.4517507e-08 -7.8489796e-08 -3.7803371e-08 2.1984569e-07 -384.87919 0 73203 -384.87919 -384.87919 -8.1820085e-08 5.2968428e-07 -6.4293018e-07 -1.3221436e-07 -384.87919 0 Loop time of 1.54319 on 1 procs for 743 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.878861021 -384.879190155 -384.879190155 Force two-norm initial, final = 0.29416 1.01691e-09 Force max component initial, final = 0.175503 7.73316e-10 Final line search alpha, max atom move = 1 7.73316e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.323 | 1.323 | 1.323 | 0.0 | 85.73 Neigh | 0.029439 | 0.029439 | 0.029439 | 0.0 | 1.91 Comm | 0.039604 | 0.039604 | 0.039604 | 0.0 | 2.57 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.05 Other | | 0.1502 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 73203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73203 -384.84646 -384.84646 98.574237 129.23285 -109.44228 275.93215 -384.84646 0 73300 -384.84758 -384.84758 -2.6654754 0.53765686 -5.9026077 -2.6314754 -384.84758 0 73400 -384.84759 -384.84759 -0.65954217 -1.023757 0.22423001 -1.1790995 -384.84759 0 73500 -384.84759 -384.84759 -0.72130405 -1.2084735 -0.00045248898 -0.95498616 -384.84759 0 73600 -384.84759 -384.84759 -0.71046984 -0.48694421 -0.95378108 -0.69068422 -384.84759 0 73700 -384.84759 -384.84759 0.046683989 0.036968563 0.05499837 0.048085035 -384.84759 0 73800 -384.84759 -384.84759 0.00030819035 -0.00028563456 0.00028217936 0.00092802625 -384.84759 0 73839 -384.84759 -384.84759 -9.3165193e-05 5.9205907e-06 0.00052772261 -0.00081313878 -384.84759 0 Loop time of 1.14677 on 1 procs for 636 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.846464141 -384.847593845 -384.847593845 Force two-norm initial, final = 0.400557 1.7726e-06 Force max component initial, final = 0.33179 9.77588e-07 Final line search alpha, max atom move = 1 9.77588e-07 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9905 | 0.9905 | 0.9905 | 0.0 | 86.37 Neigh | 0.039479 | 0.039479 | 0.039479 | 0.0 | 3.44 Comm | 0.050485 | 0.050485 | 0.050485 | 0.0 | 4.40 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.07 Other | | 0.06539 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73839 -384.79862 -384.79862 149.40143 106.3446 -74.771857 416.63155 -384.79862 0 73900 -384.80095 -384.80095 -2.0997524 4.1030803 -0.47451826 -9.9278193 -384.80095 0 74000 -384.801 -384.801 -0.18699711 -1.7006825 2.2016388 -1.0619476 -384.801 0 74100 -384.801 -384.801 0.18434231 1.1706519 -0.28155699 -0.33606796 -384.801 0 74200 -384.801 -384.801 -0.051897586 -0.098487944 -0.00254316 -0.054661655 -384.801 0 74300 -384.801 -384.801 0.00086932135 -0.0020490202 0.00039979339 0.0042571909 -384.801 0 74400 -384.801 -384.801 -2.8186822e-06 -6.0839661e-05 3.6693236e-05 1.5690379e-05 -384.801 0 74418 -384.801 -384.801 -0.0001081867 -9.9759833e-05 -0.00011775335 -0.00010704692 -384.801 0 Loop time of 0.85176 on 1 procs for 579 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.798620142 -384.801002116 -384.801002116 Force two-norm initial, final = 0.542943 2.26148e-07 Force max component initial, final = 0.501037 1.41667e-07 Final line search alpha, max atom move = 1 1.41667e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66443 | 0.66443 | 0.66443 | 0.0 | 78.01 Neigh | 0.032289 | 0.032289 | 0.032289 | 0.0 | 3.79 Comm | 0.071551 | 0.071551 | 0.071551 | 0.0 | 8.40 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.07 Other | | 0.08274 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74418 -384.74057 -384.74057 186.02737 70.63896 -41.631583 529.07474 -384.74057 0 74500 -384.74422 -384.74422 18.056963 16.129238 53.340798 -15.299149 -384.74422 0 74600 -384.74426 -384.74426 0.79954502 0.24013513 1.4116657 0.74683419 -384.74426 0 74700 -384.74426 -384.74426 0.099589135 0.10656493 0.084394472 0.107808 -384.74426 0 74800 -384.74426 -384.74426 -0.0051254932 -0.0043010298 -0.0058470623 -0.0052283876 -384.74426 0 74900 -384.74426 -384.74426 -3.850512e-08 -3.4599137e-07 2.2788811e-07 2.5879057e-09 -384.74426 0 75000 -384.74426 -384.74426 2.6594369e-09 5.9516827e-09 2.9959074e-10 1.7270373e-09 -384.74426 0 75020 -384.74426 -384.74426 5.9525562e-11 -1.2509918e-10 -8.8393043e-10 1.1876063e-09 -384.74426 0 Loop time of 0.700648 on 1 procs for 602 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 = -384.740567598 -384.744256574 -384.744256574 Force two-norm initial, final = 0.667114 2.88448e-12 Force max component initial, final = 0.636389 1.42812e-12 Final line search alpha, max atom move = 1 1.42812e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58489 | 0.58489 | 0.58489 | 0.0 | 83.48 Neigh | 0.037398 | 0.037398 | 0.037398 | 0.0 | 5.34 Comm | 0.020029 | 0.020029 | 0.020029 | 0.0 | 2.86 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.09 Other | | 0.05756 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75020 -384.67643 -384.67643 212.6266 43.586604 -12.344931 606.63811 -384.67643 0 75100 -384.68107 -384.68107 -14.010526 -4.6202598 -18.449885 -18.961433 -384.68107 0 75200 -384.68113 -384.68113 -1.6760422 -0.21781508 -1.7850279 -3.0252836 -384.68113 0 75300 -384.68113 -384.68113 -1.52833 -2.0855284 -0.91726419 -1.5821974 -384.68113 0 75400 -384.68113 -384.68113 0.015308791 -0.010698284 0.006623431 0.050001225 -384.68113 0 75500 -384.68113 -384.68113 0.011303368 0.0037679057 0.0091947164 0.020947482 -384.68113 0 75600 -384.68113 -384.68113 5.246648e-05 6.8528511e-05 3.9056736e-05 4.9814193e-05 -384.68113 0 75700 -384.68113 -384.68113 2.0436727e-06 4.3733433e-06 -1.0702636e-05 1.2460311e-05 -384.68113 0 75800 -384.68113 -384.68113 2.8249964e-10 7.7428791e-09 2.0965002e-09 -8.9918803e-09 -384.68113 0 75844 -384.68113 -384.68113 2.8137367e-09 1.1135635e-08 -1.8627332e-08 1.5932907e-08 -384.68113 0 Loop time of 1.03091 on 1 procs for 824 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.676432199 -384.681126832 -384.681126832 Force two-norm initial, final = 0.757926 3.29364e-11 Force max component initial, final = 0.729877 2.24202e-11 Final line search alpha, max atom move = 1 2.24202e-11 Iterations, force evaluations = 824 1647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86106 | 0.86106 | 0.86106 | 0.0 | 83.52 Neigh | 0.041024 | 0.041024 | 0.041024 | 0.0 | 3.98 Comm | 0.040015 | 0.040015 | 0.040015 | 0.0 | 3.88 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.09 Other | | 0.08767 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 81 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75844 -384.61102 -384.61102 224.48014 19.062216 10.522597 643.85561 -384.61102 0 75900 -384.61603 -384.61603 -12.395283 -23.943248 0.35932488 -13.601926 -384.61603 0 76000 -384.61617 -384.61617 -2.5898161 1.817284 -5.3884423 -4.1982901 -384.61617 0 76100 -384.61617 -384.61617 0.10667719 0.11146135 0.11348543 0.095084793 -384.61617 0 76200 -384.61617 -384.61617 0.0036359765 0.131652 0.15304145 -0.27378552 -384.61617 0 76300 -384.61617 -384.61617 -0.00083352344 0.00056723856 -0.0015344087 -0.0015334002 -384.61617 0 76400 -384.61617 -384.61617 -1.0371261e-06 1.2413775e-06 -1.8616192e-06 -2.4911364e-06 -384.61617 0 76500 -384.61617 -384.61617 2.4675795e-08 5.4276835e-07 -1.8696609e-07 -2.8177487e-07 -384.61617 0 76600 -384.61617 -384.61617 1.8860928e-08 -6.9586436e-09 9.113232e-09 5.4428196e-08 -384.61617 0 76628 -384.61617 -384.61617 -4.2595381e-09 -3.1168038e-09 -5.5985921e-09 -4.0632183e-09 -384.61617 0 Loop time of 1.4877 on 1 procs for 784 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.611021336 -384.616174377 -384.616174377 Force two-norm initial, final = 0.802196 1.00717e-11 Force max component initial, final = 0.7749 6.74059e-12 Final line search alpha, max atom move = 1 6.74059e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.221 | 1.221 | 1.221 | 0.0 | 82.07 Neigh | 0.071766 | 0.071766 | 0.071766 | 0.0 | 4.82 Comm | 0.037026 | 0.037026 | 0.037026 | 0.0 | 2.49 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.07 Other | | 0.1567 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76628 -384.54795 -384.54795 223.63896 0.58032659 26.285415 644.05115 -384.54795 0 76700 -384.55293 -384.55293 -2.0437351 -12.505245 -2.9457213 9.3197606 -384.55293 0 76800 -384.55301 -384.55301 -0.00061414241 -0.041504398 -0.046253625 0.085915596 -384.55301 0 76900 -384.55301 -384.55301 0.032319789 0.018547723 0.09735339 -0.018941748 -384.55301 0 77000 -384.55301 -384.55301 -0.18166563 -0.12817007 -0.22375317 -0.19307366 -384.55301 0 77092 -384.55301 -384.55301 0.0014280495 0.001425325 0.0015984643 0.0012603592 -384.55301 0 Loop time of 0.984813 on 1 procs for 464 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.547952306 -384.553010201 -384.553010201 Force two-norm initial, final = 0.802093 3.04221e-06 Force max component initial, final = 0.775406 1.92516e-06 Final line search alpha, max atom move = 1 1.92516e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73585 | 0.73585 | 0.73585 | 0.0 | 74.72 Neigh | 0.069826 | 0.069826 | 0.069826 | 0.0 | 7.09 Comm | 0.043678 | 0.043678 | 0.043678 | 0.0 | 4.44 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.014027 | 0.014027 | 0.014027 | 0.0 | 1.42 Other | | 0.1214 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 83 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77092 -384.48969 -384.48969 212.70066 -11.655936 35.529279 614.22863 -384.48969 0 77100 -384.49301 -384.49301 48.488051 53.545818 43.656747 48.261588 -384.49301 0 77200 -384.49419 -384.49419 -8.5212879 -8.7197744 -7.160006 -9.6840834 -384.49419 0 77300 -384.49423 -384.49423 -0.071612433 -0.047630512 -0.34132789 0.1741211 -384.49423 0 77400 -384.49423 -384.49423 -0.068346048 0.0081281369 -0.15970615 -0.053460131 -384.49423 0 77500 -384.49423 -384.49423 -0.12977863 -0.10399723 -0.16479081 -0.12054786 -384.49423 0 77600 -384.49423 -384.49423 -0.00024989183 -0.00011289565 -8.6254822e-06 -0.00062815437 -384.49423 0 77698 -384.49423 -384.49423 9.4008648e-08 4.3596266e-08 -1.4181361e-07 3.8024329e-07 -384.49423 0 Loop time of 1.40263 on 1 procs for 606 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.489692793 -384.494234753 -384.494234753 Force two-norm initial, final = 0.765214 5.90097e-10 Force max component initial, final = 0.739772 4.5788e-10 Final line search alpha, max atom move = 1 4.5788e-10 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1792 | 1.1792 | 1.1792 | 0.0 | 84.07 Neigh | 0.06993 | 0.06993 | 0.06993 | 0.0 | 4.99 Comm | 0.020689 | 0.020689 | 0.020689 | 0.0 | 1.47 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.05 Other | | 0.1319 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77698 -384.43773 -384.43773 194.46234 -18.419555 39.414961 562.39161 -384.43773 0 77700 -384.43799 -384.43799 -24.070349 -2.7440898 5.7302576 -75.197215 -384.43799 0 77800 -384.44151 -384.44151 3.8090991 5.0093328 2.6613407 3.7566239 -384.44151 0 77900 -384.44152 -384.44152 -0.36027426 -0.92675077 -0.10712952 -0.046942493 -384.44152 0 78000 -384.44152 -384.44152 -0.4446361 -0.91983005 0.27785602 -0.69193426 -384.44152 0 78100 -384.44152 -384.44152 -0.19496373 0.133231 -0.26470677 -0.45341541 -384.44152 0 78200 -384.44152 -384.44152 -0.0037905519 -0.013926767 -0.0032327619 0.0057878734 -384.44152 0 78300 -384.44152 -384.44152 -4.4727534e-06 -1.875334e-06 5.5107255e-06 -1.7053652e-05 -384.44152 0 78400 -384.44152 -384.44152 7.6584029e-07 3.4988947e-06 -1.6602785e-07 -1.0353459e-06 -384.44152 0 78500 -384.44152 -384.44152 -5.257733e-08 -8.713744e-08 -7.0351223e-08 -2.4332728e-10 -384.44152 0 78503 -384.44152 -384.44152 -1.9186873e-08 -1.4604899e-08 -2.4167516e-08 -1.8788206e-08 -384.44152 0 Loop time of 1.13224 on 1 procs for 805 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.437734564 -384.441516051 -384.441516051 Force two-norm initial, final = 0.701008 4.27912e-11 Force max component initial, final = 0.677586 2.9127e-11 Final line search alpha, max atom move = 1 2.9127e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92617 | 0.92617 | 0.92617 | 0.0 | 81.80 Neigh | 0.077645 | 0.077645 | 0.077645 | 0.0 | 6.86 Comm | 0.05908 | 0.05908 | 0.05908 | 0.0 | 5.22 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.07 Other | | 0.06844 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78503 -384.39304 -384.39304 170.66222 -22.353167 38.878246 495.46158 -384.39304 0 78600 -384.39595 -384.39595 2.7781518 3.0705749 5.2512972 0.012583265 -384.39595 0 78700 -384.39597 -384.39597 0.22037933 2.7355758 -1.6391534 -0.43528441 -384.39597 0 78800 -384.39597 -384.39597 -0.00082194559 -0.37922666 -0.41911239 0.79587321 -384.39597 0 78900 -384.39597 -384.39597 -0.029733977 -0.022623879 -0.0034553452 -0.063122706 -384.39597 0 79000 -384.39597 -384.39597 -0.032421427 0.0059059818 -0.024879503 -0.07829076 -384.39597 0 79100 -384.39597 -384.39597 -0.0042718003 -0.0021278372 -0.0034764181 -0.0072111454 -384.39597 0 79200 -384.39597 -384.39597 -0.0015325167 -0.0014298443 -0.0027759719 -0.00039173385 -384.39597 0 79300 -384.39597 -384.39597 -3.0547945e-07 1.5043905e-07 -7.0722742e-07 -3.5965e-07 -384.39597 0 79398 -384.39597 -384.39597 1.4419514e-09 1.1685026e-09 1.7395319e-09 1.4178197e-09 -384.39597 0 Loop time of 1.76347 on 1 procs for 895 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.393040431 -384.395969854 -384.395969854 Force two-norm initial, final = 0.61794 3.30535e-12 Force max component initial, final = 0.597155 2.09716e-12 Final line search alpha, max atom move = 1 2.09716e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.55 | 1.55 | 1.55 | 0.0 | 87.90 Neigh | 0.046556 | 0.046556 | 0.046556 | 0.0 | 2.64 Comm | 0.027208 | 0.027208 | 0.027208 | 0.0 | 1.54 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.05 Other | | 0.1386 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79398 -384.35581 -384.35581 144.43188 -22.040597 35.645198 419.69105 -384.35581 0 79400 -384.35595 -384.35595 -18.256059 -3.1395863 3.6748256 -55.303417 -384.35595 0 79500 -384.3579 -384.3579 11.859546 12.625026 10.238143 12.71547 -384.3579 0 79600 -384.35791 -384.35791 0.19453359 1.1127269 -0.056862562 -0.47226358 -384.35791 0 79700 -384.35791 -384.35791 0.15563866 0.62155187 -0.22548921 0.070853318 -384.35791 0 79800 -384.35791 -384.35791 -0.0046956226 -0.0054600656 -0.0056169943 -0.0030098078 -384.35791 0 79809 -384.35791 -384.35791 0.033553468 0.1113469 0.028847272 -0.039533763 -384.35791 0 Loop time of 0.872761 on 1 procs for 411 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.355805129 -384.35791152 -384.35791152 Force two-norm initial, final = 0.52368 0.000152609 Force max component initial, final = 0.505992 0.000134296 Final line search alpha, max atom move = 1 0.000134296 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66621 | 0.66621 | 0.66621 | 0.0 | 76.33 Neigh | 0.093109 | 0.093109 | 0.093109 | 0.0 | 10.67 Comm | 0.046529 | 0.046529 | 0.046529 | 0.0 | 5.33 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.06 Other | | 0.06632 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19492 ave 19492 max 19492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19492 Ave neighs/atom = 168.034 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79809 -384.32627 -384.32627 115.8911 -20.847253 29.92475 338.59581 -384.32627 0 79900 -384.32763 -384.32763 -3.4674772 -6.1252666 -4.8748841 0.59771913 -384.32763 0 80000 -384.32765 -384.32765 -0.47575212 -0.3892662 -0.38093748 -0.65705267 -384.32765 0 80100 -384.32765 -384.32765 -0.11055388 -0.12366671 -0.070995419 -0.13699952 -384.32765 0 80200 -384.32765 -384.32765 -1.6473415e-05 0.00027964274 -0.00016931775 -0.00015974523 -384.32765 0 80300 -384.32765 -384.32765 2.1403808e-08 5.4173375e-08 -7.2258666e-09 1.7263914e-08 -384.32765 0 80400 -384.32765 -384.32765 1.5486452e-09 9.5646131e-10 1.2938503e-09 2.3956239e-09 -384.32765 0 80410 -384.32765 -384.32765 1.6369639e-08 3.3380905e-08 1.3573442e-08 2.1545689e-09 -384.32765 0 Loop time of 0.743388 on 1 procs for 601 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 = -384.326272833 -384.32765204 -384.32765204 Force two-norm initial, final = 0.422698 4.36476e-11 Force max component initial, final = 0.408335 4.02691e-11 Final line search alpha, max atom move = 1 4.02691e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60429 | 0.60429 | 0.60429 | 0.0 | 81.29 Neigh | 0.051043 | 0.051043 | 0.051043 | 0.0 | 6.87 Comm | 0.02272 | 0.02272 | 0.02272 | 0.0 | 3.06 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.09 Other | | 0.06454 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19499 ave 19499 max 19499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19499 Ave neighs/atom = 168.095 Neighbor list builds = 96 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80410 -384.30385 -384.30385 88.636701 -14.517705 24.079854 256.34795 -384.30385 0 80500 -384.30464 -384.30464 0.81414041 -1.1015988 5.5021792 -1.9581592 -384.30464 0 80600 -384.30465 -384.30465 0.57856043 2.1291808 -0.78956562 0.39606614 -384.30465 0 80700 -384.30465 -384.30465 2.1005863 4.2554076 1.8462293 0.20012199 -384.30465 0 80800 -384.30465 -384.30465 -0.4386642 -0.73321636 -0.39376118 -0.18901505 -384.30465 0 80900 -384.30465 -384.30465 -0.011868593 -0.012330135 -0.0085992424 -0.014676403 -384.30465 0 80939 -384.30465 -384.30465 0.00022822179 0.00026273622 0.00015698502 0.00026494414 -384.30465 0 Loop time of 0.762747 on 1 procs for 529 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.303850379 -384.304648698 -384.304648698 Force two-norm initial, final = 0.320029 6.20726e-07 Force max component initial, final = 0.309218 3.19573e-07 Final line search alpha, max atom move = 1 3.19573e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53499 | 0.53499 | 0.53499 | 0.0 | 70.14 Neigh | 0.11614 | 0.11614 | 0.11614 | 0.0 | 15.23 Comm | 0.031452 | 0.031452 | 0.031452 | 0.0 | 4.12 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.08 Other | | 0.07949 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80939 -384.28911 -384.28911 58.488116 -11.021272 16.003447 170.48217 -384.28911 0 81000 -384.28947 -384.28947 0.13696383 -1.653773 -0.84044159 2.9051061 -384.28947 0 81100 -384.28948 -384.28948 1.6378237 -0.21305006 1.7176164 3.4089048 -384.28948 0 81200 -384.28948 -384.28948 0.083764827 0.16505862 -0.01575354 0.1019894 -384.28948 0 81300 -384.28948 -384.28948 -0.24236137 -0.15986675 -0.30460649 -0.26261088 -384.28948 0 81400 -384.28948 -384.28948 -0.00092613027 -0.0016644646 -0.00035238116 -0.00076154504 -384.28948 0 81500 -384.28948 -384.28948 2.832913e-06 6.4588819e-07 -1.6111201e-05 2.3964052e-05 -384.28948 0 81566 -384.28948 -384.28948 1.4649965e-06 1.0276526e-06 2.0840865e-06 1.2832504e-06 -384.28948 0 Loop time of 0.756755 on 1 procs for 627 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 = -384.289114086 -384.289478775 -384.289478775 Force two-norm initial, final = 0.213059 3.23041e-09 Force max component initial, final = 0.205679 2.51463e-09 Final line search alpha, max atom move = 1 2.51463e-09 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63976 | 0.63976 | 0.63976 | 0.0 | 84.54 Neigh | 0.026823 | 0.026823 | 0.026823 | 0.0 | 3.54 Comm | 0.021627 | 0.021627 | 0.021627 | 0.0 | 2.86 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.10 Other | | 0.06766 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81566 -384.28161 -384.28161 29.835702 -6.1397783 8.1258919 87.520993 -384.28161 0 81600 -384.28171 -384.28171 -15.499515 -23.580001 -18.374375 -4.5441687 -384.28171 0 81700 -384.28172 -384.28172 -0.10697226 -0.10619943 -0.23225914 0.017541808 -384.28172 0 81800 -384.28172 -384.28172 -0.064744515 0.0786704 -0.2734744 0.00057045123 -384.28172 0 81900 -384.28172 -384.28172 -0.049745425 -0.066831906 -0.0044383366 -0.077966031 -384.28172 0 82000 -384.28172 -384.28172 0.04366626 0.063178577 0.004143593 0.063676611 -384.28172 0 82100 -384.28172 -384.28172 0.0073689626 0.0082907811 0.0044344871 0.0093816196 -384.28172 0 82200 -384.28172 -384.28172 0.018718046 -0.02581174 0.037880508 0.044085371 -384.28172 0 82300 -384.28172 -384.28172 0.0020595335 0.0059298745 -0.002369097 0.002617823 -384.28172 0 82400 -384.28172 -384.28172 3.6741808e-05 5.7585585e-05 6.5547015e-05 -1.2907175e-05 -384.28172 0 82500 -384.28172 -384.28172 -7.7557401e-08 -3.2046195e-09 -1.8008514e-07 -4.9382447e-08 -384.28172 0 82542 -384.28172 -384.28172 -2.187189e-09 -8.4202244e-09 1.2122802e-09 6.4637719e-10 -384.28172 0 Loop time of 1.38423 on 1 procs for 976 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.281614453 -384.281716272 -384.281716272 Force two-norm initial, final = 0.109569 1.31107e-11 Force max component initial, final = 0.105603 1.01607e-11 Final line search alpha, max atom move = 1 1.01607e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.171 | 1.171 | 1.171 | 0.0 | 84.60 Neigh | 0.023134 | 0.023134 | 0.023134 | 0.0 | 1.67 Comm | 0.049048 | 0.049048 | 0.049048 | 0.0 | 3.54 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.02 Modify | 0.001142 | 0.001142 | 0.001142 | 0.0 | 0.08 Other | | 0.1396 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82542 -384.28068 -384.28068 4.0240533 1.9296893 0.17712061 9.9653499 -384.28068 0 82600 -384.28069 -384.28069 0.34611448 0.32643379 0.34285506 0.36905459 -384.28069 0 82700 -384.28069 -384.28069 -0.74559872 -0.79224453 -0.63007305 -0.81447857 -384.28069 0 82754 -384.28069 -384.28069 0.0002610762 0.0035073254 0.0040526293 -0.0067767261 -384.28069 0 Loop time of 0.33878 on 1 procs for 212 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.280680174 -384.28068706 -384.28068706 Force two-norm initial, final = 0.0140414 1.07363e-05 Force max component initial, final = 0.012025 8.17733e-06 Final line search alpha, max atom move = 1 8.17733e-06 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30244 | 0.30244 | 0.30244 | 0.0 | 89.27 Neigh | 0.0039718 | 0.0039718 | 0.0039718 | 0.0 | 1.17 Comm | 0.0074077 | 0.0074077 | 0.0074077 | 0.0 | 2.19 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.08 Other | | 0.02462 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82754 -384.28701 -384.28701 -24.13233 6.3684344 -7.8362276 -70.929197 -384.28701 0 82800 -384.28707 -384.28707 2.9425535 5.5583558 0.69197316 2.5773317 -384.28707 0 82900 -384.28708 -384.28708 0.010313405 0.81836731 -1.7604233 0.97299617 -384.28708 0 83000 -384.28708 -384.28708 0.081462118 0.37201329 -0.43433831 0.30671138 -384.28708 0 83100 -384.28708 -384.28708 -0.018628723 0.19442785 -0.391312 0.14099798 -384.28708 0 83200 -384.28708 -384.28708 -0.0052422646 -0.0047994801 -0.0083734011 -0.0025539124 -384.28708 0 83300 -384.28708 -384.28708 -0.00011813895 -5.2082e-05 -0.00013660559 -0.00016572925 -384.28708 0 83400 -384.28708 -384.28708 -9.0453037e-06 -1.3389944e-05 -5.6376111e-06 -8.1083564e-06 -384.28708 0 83441 -384.28708 -384.28708 1.9752654e-07 1.7420752e-07 2.3037834e-07 1.8799375e-07 -384.28708 0 Loop time of 1.02644 on 1 procs for 687 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.2870064 -384.287078824 -384.287078824 Force two-norm initial, final = 0.0891828 4.46855e-10 Force max component initial, final = 0.0855895 2.77983e-10 Final line search alpha, max atom move = 1 2.77983e-10 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89126 | 0.89126 | 0.89126 | 0.0 | 86.83 Neigh | 0.0078232 | 0.0078232 | 0.0078232 | 0.0 | 0.76 Comm | 0.022828 | 0.022828 | 0.022828 | 0.0 | 2.22 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.08 Other | | 0.1035 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83441 -384.30094 -384.30094 -52.936322 8.2550985 -15.006265 -152.0578 -384.30094 0 83500 -384.30123 -384.30123 -9.7067465 -18.813513 -6.4167477 -3.8899785 -384.30123 0 83600 -384.30124 -384.30124 1.0459768 1.0148708 1.3158701 0.80718957 -384.30124 0 83700 -384.30124 -384.30124 -0.0023786624 0.00040178386 -0.0076009128 6.3141588e-05 -384.30124 0 83800 -384.30124 -384.30124 5.5036755e-05 -1.5076482e-05 3.5544476e-05 0.00014464227 -384.30124 0 83900 -384.30124 -384.30124 -2.8081422e-10 -2.2154937e-08 4.915124e-08 -2.7838746e-08 -384.30124 0 83983 -384.30124 -384.30124 1.721887e-08 2.5237683e-08 9.0805087e-09 1.7338419e-08 -384.30124 0 Loop time of 0.64159 on 1 procs for 542 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 = -384.300936753 -384.301237701 -384.301237701 Force two-norm initial, final = 0.18987 3.9739e-11 Force max component initial, final = 0.183477 3.04479e-11 Final line search alpha, max atom move = 1 3.04479e-11 Iterations, force evaluations = 542 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.553 | 0.553 | 0.553 | 0.0 | 86.19 Neigh | 0.010054 | 0.010054 | 0.010054 | 0.0 | 1.57 Comm | 0.018289 | 0.018289 | 0.018289 | 0.0 | 2.85 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.10 Other | | 0.05949 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83983 -384.3225 -384.3225 -80.775381 12.073405 -23.888362 -230.51119 -384.3225 0 84000 -384.32307 -384.32307 47.657729 25.738934 59.351631 57.882622 -384.32307 0 84100 -384.32318 -384.32318 -0.8617577 -3.1227078 0.26891507 0.26851966 -384.32318 0 84200 -384.32319 -384.32319 0.41413831 0.93985801 0.047716651 0.25484028 -384.32319 0 84300 -384.32319 -384.32319 0.16058948 0.36612684 -0.071068912 0.18671051 -384.32319 0 84400 -384.32319 -384.32319 0.059475389 0.06929377 0.043109625 0.066022771 -384.32319 0 84500 -384.32319 -384.32319 0.001536319 -0.00091628578 0.00069556313 0.0048296795 -384.32319 0 84600 -384.32319 -384.32319 0.00079486342 0.0058459338 -0.0036934652 0.00023212161 -384.32319 0 84681 -384.32319 -384.32319 -0.00016626072 0.0002654102 -0.00092794397 0.0001637516 -384.32319 0 Loop time of 0.889201 on 1 procs for 698 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 = -384.322496484 -384.323185822 -384.323185822 Force two-norm initial, final = 0.287801 1.70192e-06 Force max component initial, final = 0.278109 1.11939e-06 Final line search alpha, max atom move = 1 1.11939e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77808 | 0.77808 | 0.77808 | 0.0 | 87.50 Neigh | 0.016744 | 0.016744 | 0.016744 | 0.0 | 1.88 Comm | 0.02235 | 0.02235 | 0.02235 | 0.0 | 2.51 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.09 Other | | 0.07109 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 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 : 84681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84681 -384.35116 -384.35116 -105.11418 17.530237 -29.433215 -303.43957 -384.35116 0 84700 -384.35224 -384.35224 19.791172 0.62566121 43.19301 15.554844 -384.35224 0 84800 -384.35237 -384.35237 0.99308369 0.61320922 1.2305527 1.1354891 -384.35237 0 84900 -384.35237 -384.35237 0.083496387 0.22851278 0.14590257 -0.12392619 -384.35237 0 85000 -384.35237 -384.35237 -0.010924933 0.06464045 -0.056235232 -0.041180017 -384.35237 0 85100 -384.35237 -384.35237 0.0074119677 -0.053383567 0.11019304 -0.034573567 -384.35237 0 85143 -384.35237 -384.35237 0.0068361896 0.011272576 0.0056831787 0.0035528143 -384.35237 0 Loop time of 0.713784 on 1 procs for 462 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.351162034 -384.352370779 -384.352370779 Force two-norm initial, final = 0.378775 1.67204e-05 Force max component initial, final = 0.366034 1.35937e-05 Final line search alpha, max atom move = 1 1.35937e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58554 | 0.58554 | 0.58554 | 0.0 | 82.03 Neigh | 0.043751 | 0.043751 | 0.043751 | 0.0 | 6.13 Comm | 0.017154 | 0.017154 | 0.017154 | 0.0 | 2.40 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.08 Other | | 0.06666 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85143 -384.38716 -384.38716 -128.89476 17.592017 -33.174337 -371.10195 -384.38716 0 85200 -384.38895 -384.38895 -1.856787 -11.487851 8.2874516 -2.3699614 -384.38895 0 85300 -384.38901 -384.38901 0.24175045 0.033620676 0.34757198 0.34405871 -384.38901 0 85400 -384.38901 -384.38901 0.37373767 0.17186977 -0.35111859 1.3004618 -384.38901 0 85500 -384.38901 -384.38901 -0.31341067 -0.39331442 -1.758225 1.2113075 -384.38901 0 85600 -384.38901 -384.38901 0.0088833654 0.016780961 -0.033099333 0.042968468 -384.38901 0 85700 -384.38901 -384.38901 0.022290839 0.10442279 -0.014476777 -0.0230735 -384.38901 0 85800 -384.38901 -384.38901 -0.00073486217 -0.00414549 0.00090516911 0.0010357344 -384.38901 0 85861 -384.38901 -384.38901 0.0010565905 0.00098462677 0.00099094402 0.0011942008 -384.38901 0 Loop time of 1.07042 on 1 procs for 718 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.387164727 -384.389012213 -384.389012213 Force two-norm initial, final = 0.462926 2.22434e-06 Force max component initial, final = 0.447555 1.44034e-06 Final line search alpha, max atom move = 1 1.44034e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91369 | 0.91369 | 0.91369 | 0.0 | 85.36 Neigh | 0.04103 | 0.04103 | 0.04103 | 0.0 | 3.83 Comm | 0.026342 | 0.026342 | 0.026342 | 0.0 | 2.46 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.08 Other | | 0.08831 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85861 -384.43059 -384.43059 -151.46045 17.24463 -36.467545 -435.15844 -384.43059 0 85900 -384.433 -384.433 28.631237 98.872252 -27.952747 14.974206 -384.433 0 86000 -384.43317 -384.43317 -0.18295816 0.64001072 0.51829684 -1.707182 -384.43317 0 86100 -384.43317 -384.43317 0.27338638 0.59541388 -0.46171542 0.68646068 -384.43317 0 86200 -384.43317 -384.43317 0.18452244 0.038449479 0.14044864 0.37466919 -384.43317 0 86287 -384.43317 -384.43317 -0.088259755 -0.081856875 -0.082221186 -0.1007012 -384.43317 0 Loop time of 0.682519 on 1 procs for 426 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.430587831 -384.433168922 -384.433168922 Force two-norm initial, final = 0.542568 0.000200363 Force max component initial, final = 0.524667 0.000121428 Final line search alpha, max atom move = 1 0.000121428 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56655 | 0.56655 | 0.56655 | 0.0 | 83.01 Neigh | 0.037202 | 0.037202 | 0.037202 | 0.0 | 5.45 Comm | 0.016072 | 0.016072 | 0.016072 | 0.0 | 2.35 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.08 Other | | 0.06204 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19499 ave 19499 max 19499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19499 Ave neighs/atom = 168.095 Neighbor list builds = 69 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86287 -384.48125 -384.48125 -171.92478 13.277544 -37.638226 -491.41365 -384.48125 0 86300 -384.48403 -384.48403 -119.45902 -67.207651 -55.840287 -235.32912 -384.48403 0 86400 -384.48458 -384.48458 -4.5570122 -5.0393611 -11.301935 2.6702592 -384.48458 0 86500 -384.48459 -384.48459 -0.8775673 -1.1160222 0.5552226 -2.0719023 -384.48459 0 86600 -384.48459 -384.48459 -0.29267735 -0.39886227 0.1476913 -0.62686107 -384.48459 0 86700 -384.48459 -384.48459 -0.002642373 0.0049117253 0.0025055444 -0.015344389 -384.48459 0 86800 -384.48459 -384.48459 -0.0015192962 -0.0049388818 -0.0017093404 0.0020903336 -384.48459 0 86900 -384.48459 -384.48459 -0.0007884091 -0.0027178783 -0.00014061207 0.0004932631 -384.48459 0 87000 -384.48459 -384.48459 2.3721034e-07 8.4575301e-05 -8.1375941e-05 -2.4877292e-06 -384.48459 0 87021 -384.48459 -384.48459 2.9731729e-06 -5.5609149e-05 -5.9561487e-05 0.00012409015 -384.48459 0 Loop time of 1.61818 on 1 procs for 734 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.481249527 -384.484594733 -384.484594733 Force two-norm initial, final = 0.612352 1.79471e-07 Force max component initial, final = 0.592309 1.49588e-07 Final line search alpha, max atom move = 1 1.49588e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.418 | 1.418 | 1.418 | 0.0 | 87.63 Neigh | 0.085163 | 0.085163 | 0.085163 | 0.0 | 5.26 Comm | 0.023714 | 0.023714 | 0.023714 | 0.0 | 1.47 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.05 Other | | 0.09035 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19483 ave 19483 max 19483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19483 Ave neighs/atom = 167.957 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87021 -384.53823 -384.53823 -187.54112 7.7393833 -34.960421 -535.40232 -384.53823 0 87100 -384.54217 -384.54217 -1.3621904 -26.502342 26.87026 -4.4544895 -384.54217 0 87200 -384.54227 -384.54227 1.1738632 1.15151 1.3818569 0.98822273 -384.54227 0 87300 -384.54227 -384.54227 0.92307661 0.91420691 1.4465179 0.40850504 -384.54227 0 87400 -384.54227 -384.54227 -0.74636463 -1.3685894 0.76115647 -1.6316609 -384.54227 0 87500 -384.54227 -384.54227 -0.49795194 0.43244341 -0.80678938 -1.1195099 -384.54227 0 87600 -384.54227 -384.54227 -0.27831543 0.043045279 -0.42735991 -0.45063166 -384.54227 0 87700 -384.54227 -384.54227 -0.078881415 0.022400375 -0.082195933 -0.17684869 -384.54227 0 87800 -384.54227 -384.54227 -0.0025017943 -0.0017154382 0.0018384842 -0.0076284289 -384.54227 0 87900 -384.54227 -384.54227 2.9668751e-06 5.5900573e-05 -2.802559e-05 -1.8974358e-05 -384.54227 0 88000 -384.54227 -384.54227 1.2738417e-06 3.1379577e-06 2.0080854e-06 -1.324518e-06 -384.54227 0 88100 -384.54227 -384.54227 -6.5740753e-09 -3.2402669e-09 -1.0387938e-08 -6.0940206e-09 -384.54227 0 88131 -384.54227 -384.54227 1.0005998e-08 1.1659513e-08 1.2160751e-08 6.1977294e-09 -384.54227 0 Loop time of 1.28399 on 1 procs for 1110 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.538229582 -384.542270881 -384.542270881 Force two-norm initial, final = 0.666801 2.25648e-11 Force max component initial, final = 0.645109 1.46476e-11 Final line search alpha, max atom move = 1 1.46476e-11 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0775 | 1.0775 | 1.0775 | 0.0 | 83.92 Neigh | 0.066197 | 0.066197 | 0.066197 | 0.0 | 5.16 Comm | 0.047913 | 0.047913 | 0.047913 | 0.0 | 3.73 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.08 Other | | 0.09118 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88131 -384.60013 -384.60013 -197.61995 -1.9898719 -27.96256 -562.90741 -384.60013 0 88200 -384.60457 -384.60457 -4.6642649 -4.8950044 -10.283078 1.1852873 -384.60457 0 88300 -384.60467 -384.60467 -0.23472768 -0.27748735 -0.65324427 0.22654858 -384.60467 0 88400 -384.60467 -384.60467 -0.57251878 0.051961807 -1.0225533 -0.74696483 -384.60467 0 88500 -384.60467 -384.60467 -0.022271307 0.18019968 -0.40574194 0.15872834 -384.60467 0 88600 -384.60467 -384.60467 0.073488529 0.31640345 -0.15982804 0.063890177 -384.60467 0 88700 -384.60467 -384.60467 0.041829593 0.2050272 -0.066230825 -0.013307599 -384.60467 0 88800 -384.60467 -384.60467 0.061084693 0.090516 -0.0075370874 0.10027517 -384.60467 0 88900 -384.60467 -384.60467 0.0021744663 0.014323399 -0.011064735 0.0032647354 -384.60467 0 88907 -384.60467 -384.60467 -0.010460782 -0.011882862 -0.0083069324 -0.011192553 -384.60467 0 Loop time of 0.964399 on 1 procs for 776 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.600127396 -384.604672735 -384.604672735 Force two-norm initial, final = 0.700773 2.46049e-05 Force max component initial, final = 0.678004 1.43042e-05 Final line search alpha, max atom move = 1 1.43042e-05 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79901 | 0.79901 | 0.79901 | 0.0 | 82.85 Neigh | 0.03818 | 0.03818 | 0.03818 | 0.0 | 3.96 Comm | 0.023185 | 0.023185 | 0.023185 | 0.0 | 2.40 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.07 Other | | 0.1032 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88907 -384.66467 -384.66467 -200.05506 -16.63218 -15.439718 -568.09328 -384.66467 0 89000 -384.66935 -384.66935 -5.3137462 9.3234093 -21.334817 -3.9298313 -384.66935 0 89100 -384.66937 -384.66937 -1.3559103 -0.75697803 1.1957832 -4.5065361 -384.66937 0 89200 -384.66938 -384.66938 -0.085618742 -0.22722904 0.094688099 -0.12431529 -384.66938 0 89300 -384.66938 -384.66938 0.010798217 0.01555232 0.0097500327 0.0070922979 -384.66938 0 89400 -384.66938 -384.66938 0.00017300443 0.00016153831 0.0001222574 0.0002352176 -384.66938 0 89500 -384.66938 -384.66938 2.2270252e-08 -2.0649277e-07 8.504738e-08 1.8825614e-07 -384.66938 0 89598 -384.66938 -384.66938 7.3253315e-09 7.2851866e-09 7.7339004e-09 6.9569076e-09 -384.66938 0 Loop time of 0.685165 on 1 procs for 691 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 = -384.664667334 -384.669375279 -384.669375279 Force two-norm initial, final = 0.707372 1.54651e-11 Force max component initial, final = 0.683999 9.30838e-12 Final line search alpha, max atom move = 1 9.30838e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57099 | 0.57099 | 0.57099 | 0.0 | 83.34 Neigh | 0.036629 | 0.036629 | 0.036629 | 0.0 | 5.35 Comm | 0.020132 | 0.020132 | 0.020132 | 0.0 | 2.94 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.10 Other | | 0.05662 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89598 -384.72854 -384.72854 -192.66064 -36.517286 3.5613947 -545.02604 -384.72854 0 89600 -384.72879 -384.72879 -51.800317 -78.643975 -82.394594 5.637618 -384.72879 0 89700 -384.73293 -384.73293 -15.395258 -19.187326 -15.303632 -11.694817 -384.73293 0 89800 -384.73294 -384.73294 0.41208242 0.67233344 0.50778769 0.05612614 -384.73294 0 89900 -384.73294 -384.73294 0.37468706 0.28765265 0.0069239011 0.82948462 -384.73294 0 90000 -384.73294 -384.73294 -0.12979242 -1.121689 -0.36670315 1.0990149 -384.73294 0 90067 -384.73294 -384.73294 0.014590482 0.00289685 0.011879938 0.028994659 -384.73294 0 Loop time of 0.454817 on 1 procs for 469 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 = -384.728540569 -384.732941709 -384.732941709 Force two-norm initial, final = 0.680057 5.54671e-05 Force max component initial, final = 0.655994 3.49071e-05 Final line search alpha, max atom move = 1 3.49071e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37355 | 0.37355 | 0.37355 | 0.0 | 82.13 Neigh | 0.031178 | 0.031178 | 0.031178 | 0.0 | 6.85 Comm | 0.013783 | 0.013783 | 0.013783 | 0.0 | 3.03 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.09 Other | | 0.0358 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90067 -384.78768 -384.78768 -174.50182 -61.344718 29.130558 -491.2913 -384.78768 0 90100 -384.7911 -384.7911 -9.033767 2.5512442 -48.441726 18.789181 -384.7911 0 90200 -384.79128 -384.79128 -2.9982475 3.6958676 2.4238911 -15.114501 -384.79128 0 90300 -384.79129 -384.79129 0.16090907 0.066754233 0.47946677 -0.063493797 -384.79129 0 90400 -384.79129 -384.79129 0.2490843 0.11526119 0.43210429 0.19988743 -384.79129 0 90500 -384.79129 -384.79129 0.0070614877 0.025437403 0.0048929733 -0.009145913 -384.79129 0 90574 -384.79129 -384.79129 0.0072226252 -0.0018139265 0.011781949 0.011699853 -384.79129 0 Loop time of 0.763764 on 1 procs for 507 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.787678852 -384.791287505 -384.791287505 Force two-norm initial, final = 0.617485 2.02977e-05 Force max component initial, final = 0.591128 1.41706e-05 Final line search alpha, max atom move = 1 1.41706e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6119 | 0.6119 | 0.6119 | 0.0 | 80.12 Neigh | 0.065299 | 0.065299 | 0.065299 | 0.0 | 8.55 Comm | 0.031399 | 0.031399 | 0.031399 | 0.0 | 4.11 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.07 Other | | 0.05456 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90574 -384.83788 -384.83788 -146.35204 -93.533541 60.199003 -405.72158 -384.83788 0 90600 -384.83998 -384.83998 -55.920245 -14.293952 -49.931316 -103.53547 -384.83998 0 90700 -384.84035 -384.84035 14.124626 41.703003 -3.9174344 4.5883087 -384.84035 0 90800 -384.84036 -384.84036 0.1581094 -0.034637785 0.49585359 0.013112401 -384.84036 0 90900 -384.84036 -384.84036 0.11072788 0.1195837 0.11649116 0.096108768 -384.84036 0 91000 -384.84036 -384.84036 3.5297039e-07 -3.8639303e-06 2.0916024e-05 -1.5993182e-05 -384.84036 0 91100 -384.84036 -384.84036 7.6866503e-09 3.2777816e-08 -3.1382978e-08 2.1665114e-08 -384.84036 0 91148 -384.84036 -384.84036 -2.4662106e-11 1.1014558e-09 9.4790677e-10 -2.1233489e-09 -384.84036 0 Loop time of 0.764249 on 1 procs for 574 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.837883541 -384.840358406 -384.840358406 Force two-norm initial, final = 0.523085 5.05327e-12 Force max component initial, final = 0.488035 2.55473e-12 Final line search alpha, max atom move = 1 2.55473e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62326 | 0.62326 | 0.62326 | 0.0 | 81.55 Neigh | 0.049797 | 0.049797 | 0.049797 | 0.0 | 6.52 Comm | 0.01943 | 0.01943 | 0.01943 | 0.0 | 2.54 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.07 Other | | 0.07104 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91148 -384.87475 -384.87475 -106.97172 -125.56413 94.146968 -289.49799 -384.87475 0 91200 -384.87598 -384.87598 -4.4744265 -0.91748582 -12.564862 0.059068541 -384.87598 0 91300 -384.87604 -384.87604 0.93814795 5.2113574 -2.2245158 -0.17239775 -384.87604 0 91400 -384.87605 -384.87605 -0.44701356 -0.97356856 -0.33374409 -0.033728039 -384.87605 0 91500 -384.87605 -384.87605 -0.44722128 -0.1666402 -0.49937421 -0.67564942 -384.87605 0 91600 -384.87605 -384.87605 -0.018553373 -0.019505332 -0.036143747 -1.1040026e-05 -384.87605 0 91700 -384.87605 -384.87605 -0.054754952 -0.11630105 -0.018370919 -0.029592892 -384.87605 0 91800 -384.87605 -384.87605 -0.029100356 -0.019115313 -0.041284682 -0.026901073 -384.87605 0 91900 -384.87605 -384.87605 -0.0023403372 -0.011125987 0.0061674494 -0.0020624739 -384.87605 0 92000 -384.87605 -384.87605 -4.3744111e-05 -1.4032511e-05 -0.00030340761 0.00018620779 -384.87605 0 92100 -384.87605 -384.87605 -1.4763785e-08 -5.8185856e-07 -7.1714742e-07 1.2547146e-06 -384.87605 0 92200 -384.87605 -384.87605 1.2546426e-08 1.1418013e-07 -2.6928846e-08 -4.9612012e-08 -384.87605 0 92219 -384.87605 -384.87605 2.8605478e-08 3.3770971e-08 4.0765123e-08 1.1280339e-08 -384.87605 0 Loop time of 1.37693 on 1 procs for 1071 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.874751022 -384.876045728 -384.876045728 Force two-norm initial, final = 0.407554 6.51749e-11 Force max component initial, final = 0.348156 4.90048e-11 Final line search alpha, max atom move = 1 4.90048e-11 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2001 | 1.2001 | 1.2001 | 0.0 | 87.15 Neigh | 0.033128 | 0.033128 | 0.033128 | 0.0 | 2.41 Comm | 0.031266 | 0.031266 | 0.031266 | 0.0 | 2.27 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.08 Other | | 0.1112 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92219 -384.89474 -384.89474 -57.278147 -141.42515 126.73272 -157.14201 -384.89474 0 92300 -384.89516 -384.89516 -0.92744132 -0.37797984 -0.48780712 -1.916537 -384.89516 0 92400 -384.89517 -384.89517 -0.43572398 -0.47028993 -0.065406009 -0.77147601 -384.89517 0 92500 -384.89517 -384.89517 -0.42636144 -0.96556803 0.11623109 -0.42974738 -384.89517 0 92600 -384.89517 -384.89517 0.079813539 0.0079519294 0.31592499 -0.084436302 -384.89517 0 92700 -384.89517 -384.89517 -0.33174048 -0.45186236 -0.24552071 -0.29783836 -384.89517 0 92800 -384.89517 -384.89517 0.036245411 0.049769063 -0.041083551 0.10005072 -384.89517 0 92900 -384.89517 -384.89517 0.030441676 0.16886056 -0.15712486 0.079589326 -384.89517 0 93000 -384.89517 -384.89517 -0.0075625244 0.021618656 -0.061193425 0.016887195 -384.89517 0 93100 -384.89517 -384.89517 0.019903208 0.023790561 0.018132511 0.017786552 -384.89517 0 93200 -384.89517 -384.89517 -0.00067111302 0.00020179907 0.00045382178 -0.0026689599 -384.89517 0 93300 -384.89517 -384.89517 8.0430414e-08 -1.79365e-06 -6.0875931e-06 8.1225344e-06 -384.89517 0 93311 -384.89517 -384.89517 -8.7807284e-07 -3.2008057e-05 -4.0356706e-05 6.9730545e-05 -384.89517 0 Loop time of 1.13867 on 1 procs for 1092 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.894737043 -384.895166732 -384.895166732 Force two-norm initial, final = 0.301255 1.04639e-07 Force max component initial, final = 0.188954 8.3855e-08 Final line search alpha, max atom move = 1 8.3855e-08 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99892 | 0.99892 | 0.99892 | 0.0 | 87.73 Neigh | 0.012216 | 0.012216 | 0.012216 | 0.0 | 1.07 Comm | 0.027851 | 0.027851 | 0.027851 | 0.0 | 2.45 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.08 Other | | 0.09852 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19562 ave 19562 max 19562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19562 Ave neighs/atom = 168.638 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 : 93311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93311 -384.89889 -384.89889 -11.524864 -155.63681 151.93676 -30.874543 -384.89889 0 93400 -384.89898 -384.89898 0.076090084 0.27960621 -2.5989175 2.5475815 -384.89898 0 93500 -384.89898 -384.89898 0.39191279 0.34677655 1.2371327 -0.40817088 -384.89898 0 93600 -384.89898 -384.89898 0.019859648 0.0080740832 -0.036315305 0.087820164 -384.89898 0 93700 -384.89898 -384.89898 -0.00060681612 -0.0031130734 0.011904418 -0.010611793 -384.89898 0 93765 -384.89898 -384.89898 0.00069679448 -0.00041754279 0.00036664102 0.0021412852 -384.89898 0 Loop time of 0.54219 on 1 procs for 454 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.898893382 -384.898980211 -384.898980211 Force two-norm initial, final = 0.264582 2.66435e-06 Force max component initial, final = 0.187129 2.57462e-06 Final line search alpha, max atom move = 1 2.57462e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48951 | 0.48951 | 0.48951 | 0.0 | 90.28 Neigh | 0.0048988 | 0.0048988 | 0.0048988 | 0.0 | 0.90 Comm | 0.011462 | 0.011462 | 0.011462 | 0.0 | 2.11 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.08 Other | | 0.0358 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93765 -384.8878 -384.8878 34.103214 11.674861 -2.4413509 93.076132 -384.8878 0 93800 -384.88792 -384.88792 17.403049 -3.968173 20.927478 35.249843 -384.88792 0 93900 -384.88793 -384.88793 0.017682031 0.0034998506 -0.024467327 0.07401357 -384.88793 0 94000 -384.88793 -384.88793 -0.0011865113 -0.028129998 0.012291595 0.01227887 -384.88793 0 94100 -384.88793 -384.88793 0.0088772737 0.012093203 0.0084758047 0.0060628131 -384.88793 0 94200 -384.88793 -384.88793 -3.4289834e-05 3.5930578e-05 8.6669429e-05 -0.00022546951 -384.88793 0 94300 -384.88793 -384.88793 1.8513329e-08 -1.6298221e-07 -6.4339949e-08 2.8286215e-07 -384.88793 0 94377 -384.88793 -384.88793 1.6085738e-09 6.1360981e-09 2.8709258e-09 -4.1813025e-09 -384.88793 0 Loop time of 0.874159 on 1 procs for 612 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.887800303 -384.887927009 -384.887927009 Force two-norm initial, final = 0.117096 1.52912e-11 Force max component initial, final = 0.111908 7.37804e-12 Final line search alpha, max atom move = 1 7.37804e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75423 | 0.75423 | 0.75423 | 0.0 | 86.28 Neigh | 0.010683 | 0.010683 | 0.010683 | 0.0 | 1.22 Comm | 0.016335 | 0.016335 | 0.016335 | 0.0 | 1.87 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.07 Other | | 0.0922 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 94377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94377 -384.87657 -384.87657 34.303324 -153.77487 161.25124 95.433595 -384.87657 0 94400 -384.87675 -384.87675 2.8074718 3.0341128 3.0128973 2.3754052 -384.87675 0 94500 -384.87676 -384.87676 0.63904877 0.58727677 0.75004602 0.57982353 -384.87676 0 94600 -384.87676 -384.87676 -0.085833512 -0.41844853 0.25422472 -0.093276727 -384.87676 0 94700 -384.87676 -384.87676 -0.015488938 0.035011607 -0.10207185 0.020593431 -384.87676 0 94800 -384.87676 -384.87676 0.0083614895 0.0092126423 0.0082057803 0.0076660458 -384.87676 0 94823 -384.87676 -384.87676 -0.027054417 -0.054751805 -0.0060673253 -0.020344121 -384.87676 0 Loop time of 0.687464 on 1 procs for 446 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.876567713 -384.876764658 -384.876764658 Force two-norm initial, final = 0.293328 7.1006e-05 Force max component initial, final = 0.193886 6.58575e-05 Final line search alpha, max atom move = 1 6.58575e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5759 | 0.5759 | 0.5759 | 0.0 | 83.77 Neigh | 0.026116 | 0.026116 | 0.026116 | 0.0 | 3.80 Comm | 0.028969 | 0.028969 | 0.028969 | 0.0 | 4.21 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.07 Other | | 0.05592 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94823 -384.85695 -384.85695 60.678737 -147.24596 162.68512 166.59705 -384.85695 0 94828 -384.85704 -384.85704 -28.063974 -67.044365 -52.876259 35.728702 -384.85704 0 Loop time of 0.027611 on 1 procs for 5 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.856945084 -384.85703683 -384.85703683 Force two-norm initial, final = 0.335966 0.123226 Force max component initial, final = 0.200322 0.0806487 Final line search alpha, max atom move = 7.4525e-07 6.01035e-08 Iterations, force evaluations = 5 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022122 | 0.022122 | 0.022122 | 0.0 | 80.12 Neigh | 0.0025036 | 0.0025036 | 0.0025036 | 0.0 | 9.07 Comm | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.08 Other | | 0.002118 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94828 -384.83148 -384.83148 51.17361 -202.17382 108.37294 247.3217 -384.83148 0 94900 -384.83334 -384.83334 -14.043304 -24.29198 -1.8000931 -16.037839 -384.83334 0 95000 -384.83338 -384.83338 1.53184 3.5501959 -1.0592798 2.1046039 -384.83338 0 95100 -384.83338 -384.83338 0.24406672 0.38499203 0.11521232 0.23199581 -384.83338 0 95200 -384.83338 -384.83338 -0.21335093 -0.15228021 -0.22984563 -0.25792697 -384.83338 0 95300 -384.83339 -384.83339 0.33106766 0.39725852 0.23139623 0.36454823 -384.83339 0 95400 -384.83339 -384.83339 0.0063311407 -0.01135714 0.0076298675 0.022720694 -384.83339 0 95500 -384.83339 -384.83339 0.00027215611 0.0010729986 -0.0010333703 0.00077684007 -384.83339 0 95600 -384.83339 -384.83339 1.8319588e-06 -5.4142566e-05 5.9695001e-05 -5.6558073e-08 -384.83339 0 95612 -384.83339 -384.83339 -8.3298731e-09 -5.4928287e-07 5.5910361e-07 -3.481036e-08 -384.83339 0 Loop time of 1.57903 on 1 procs for 784 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.831483173 -384.833385056 -384.833385056 Force two-norm initial, final = 0.42393 1.2755e-09 Force max component initial, final = 0.297423 6.72328e-10 Final line search alpha, max atom move = 0.5 3.36164e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4087 | 1.4087 | 1.4087 | 0.0 | 89.21 Neigh | 0.019598 | 0.019598 | 0.019598 | 0.0 | 1.24 Comm | 0.021678 | 0.021678 | 0.021678 | 0.0 | 1.37 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.05 Other | | 0.1281 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95612 -384.80864 -384.80864 78.184956 -111.26491 136.70607 209.1137 -384.80864 0 95613 -384.80864 -384.80864 78.184956 -111.26491 136.70607 209.1137 -384.80864 0 Loop time of 0.036478 on 1 procs for 1 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.808643472 -384.808643472 -384.808643472 Force two-norm initial, final = 0.336032 0.336032 Force max component initial, final = 0.251492 0.251492 Final line search alpha, max atom move = 7.58413e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033893 | 0.033893 | 0.033893 | 0.0 | 92.91 Neigh | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 2.16 Comm | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Other | | 0.001299 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95613 -384.78617 -384.78617 148.78636 -206.0606 250.19981 402.21988 -384.78617 0 95654 -384.78829 -384.78829 23.364502 -6.8021112 58.917873 17.977745 -384.78829 0 Loop time of 0.141187 on 1 procs for 41 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.78616896 -384.788286192 -384.788286192 Force two-norm initial, final = 0.635303 0.074922 Force max component initial, final = 0.483733 0.0708585 Final line search alpha, max atom move = 2.15342e-06 1.52588e-07 Iterations, force evaluations = 41 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10948 | 0.10948 | 0.10948 | 0.0 | 77.55 Neigh | 0.010953 | 0.010953 | 0.010953 | 0.0 | 7.76 Comm | 0.0024362 | 0.0024362 | 0.0024362 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.05 Other | | 0.01824 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19499 ave 19499 max 19499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19499 Ave neighs/atom = 168.095 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 : 95654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95654 -384.77042 -384.77042 81.568654 -68.523062 144.31083 168.9182 -384.77042 0 95700 -384.77095 -384.77095 4.3567398 -1.409634 -6.247939 20.727792 -384.77095 0 95800 -384.77104 -384.77104 -6.6950653 -1.9658255 -7.6528586 -10.466512 -384.77104 0 95900 -384.77104 -384.77104 0.48142948 0.46541584 0.57849198 0.4003806 -384.77104 0 96000 -384.77104 -384.77104 -0.049290293 -0.30878832 0.14057608 0.020341356 -384.77104 0 96100 -384.77104 -384.77104 -0.3680559 -0.65674701 -0.15486458 -0.29255612 -384.77104 0 96200 -384.77104 -384.77104 -0.017508249 0.011183337 -0.044196914 -0.01951117 -384.77104 0 96300 -384.77104 -384.77104 -0.077888019 0.025315529 -0.14252174 -0.11645784 -384.77104 0 96398 -384.77104 -384.77104 0.00054796584 -0.0055980983 0.0015267986 0.0057151972 -384.77104 0 Loop time of 1.12753 on 1 procs for 744 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.770420131 -384.771039405 -384.771039405 Force two-norm initial, final = 0.284069 1.27207e-05 Force max component initial, final = 0.203186 6.87439e-06 Final line search alpha, max atom move = 1 6.87439e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99146 | 0.99146 | 0.99146 | 0.0 | 87.93 Neigh | 0.032362 | 0.032362 | 0.032362 | 0.0 | 2.87 Comm | 0.022435 | 0.022435 | 0.022435 | 0.0 | 1.99 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.07 Other | | 0.08035 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96398 -384.75981 -384.75981 37.074596 -37.830787 52.287796 96.766778 -384.75981 0 96400 -384.75982 -384.75982 -6.0772423 -0.3731 0.92252723 -18.781154 -384.75982 0 96500 -384.75994 -384.75994 -0.54895384 1.2950142 -2.7833358 -0.1585399 -384.75994 0 96600 -384.75994 -384.75994 -0.0094824889 -0.092574804 -0.94980834 1.0139357 -384.75994 0 96700 -384.75994 -384.75994 -0.23140824 0.10112366 -0.023415483 -0.7719329 -384.75994 0 96800 -384.75994 -384.75994 -0.0012096539 0.0078607938 -0.010123644 -0.0013661111 -384.75994 0 96900 -384.75994 -384.75994 -0.00030860964 0.0030200228 0.0023897792 -0.0063356309 -384.75994 0 97000 -384.75994 -384.75994 -9.7200875e-06 -4.1178322e-05 1.7760007e-05 -5.7419468e-06 -384.75994 0 97100 -384.75994 -384.75994 -2.726083e-06 -2.7010109e-06 -2.3955247e-06 -3.0817135e-06 -384.75994 0 97200 -384.75994 -384.75994 2.5987171e-08 3.5431654e-08 1.5149553e-08 2.7380305e-08 -384.75994 0 97225 -384.75994 -384.75994 -9.319506e-10 3.3818883e-10 2.1801922e-09 -5.3142328e-09 -384.75994 0 Loop time of 1.32238 on 1 procs for 827 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.759806765 -384.75993899 -384.75993899 Force two-norm initial, final = 0.143395 7.60098e-12 Force max component initial, final = 0.116411 6.39276e-12 Final line search alpha, max atom move = 1 6.39276e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1076 | 1.1076 | 1.1076 | 0.0 | 83.76 Neigh | 0.01801 | 0.01801 | 0.01801 | 0.0 | 1.36 Comm | 0.04298 | 0.04298 | 0.04298 | 0.0 | 3.25 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.07 Other | | 0.1526 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97225 -384.75611 -384.75611 12.71498 -14.056284 18.365317 33.835906 -384.75611 0 97300 -384.75613 -384.75613 1.556382 1.8863182 2.1624801 0.62034766 -384.75613 0 97400 -384.75613 -384.75613 -0.019531371 0.094349825 -0.037661526 -0.11528241 -384.75613 0 97500 -384.75613 -384.75613 -0.0038941663 0.0078122848 -0.008703101 -0.010791683 -384.75613 0 97582 -384.75613 -384.75613 0.0049401146 0.0046426977 0.0050430765 0.0051345697 -384.75613 0 Loop time of 0.472276 on 1 procs for 357 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.75610719 -384.756127882 -384.756127882 Force two-norm initial, final = 0.0508848 1.37156e-05 Force max component initial, final = 0.0407068 6.17714e-06 Final line search alpha, max atom move = 1 6.17714e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39369 | 0.39369 | 0.39369 | 0.0 | 83.36 Neigh | 0.013958 | 0.013958 | 0.013958 | 0.0 | 2.96 Comm | 0.011301 | 0.011301 | 0.011301 | 0.0 | 2.39 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.10 Other | | 0.05281 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97582 -384.75916 -384.75916 -9.5485198 10.830974 -12.932424 -26.54411 -384.75916 0 97600 -384.75917 -384.75917 -0.67786406 -1.6047056 -0.39495903 -0.033927581 -384.75917 0 97700 -384.75917 -384.75917 0.045956806 0.10597091 0.062266617 -0.030367105 -384.75917 0 97800 -384.75917 -384.75917 -0.0091083098 -0.01734859 -0.0017693231 -0.0082070163 -384.75917 0 97900 -384.75917 -384.75917 2.8376244e-06 0.00013007377 -0.00011785946 -3.7014349e-06 -384.75917 0 98000 -384.75917 -384.75917 -4.2868917e-07 -5.2781273e-07 -2.788542e-07 -4.7940058e-07 -384.75917 0 98047 -384.75917 -384.75917 -2.476333e-08 -2.9292936e-08 -2.5893262e-08 -1.9103791e-08 -384.75917 0 Loop time of 0.66704 on 1 procs for 465 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.759156276 -384.759169835 -384.759169835 Force two-norm initial, final = 0.0391304 5.29274e-11 Force max component initial, final = 0.0319349 3.52407e-11 Final line search alpha, max atom move = 1 3.52407e-11 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6048 | 0.6048 | 0.6048 | 0.0 | 90.67 Neigh | 0.003577 | 0.003577 | 0.003577 | 0.0 | 0.54 Comm | 0.013596 | 0.013596 | 0.013596 | 0.0 | 2.04 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.07 Other | | 0.04448 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98047 -384.76877 -384.76877 -30.882547 35.271782 -43.521812 -84.397612 -384.76877 0 98100 -384.76888 -384.76888 6.9481335 7.5608905 7.2399368 6.0435733 -384.76888 0 98200 -384.76888 -384.76888 0.07439851 0.27958199 0.16126754 -0.21765399 -384.76888 0 98300 -384.76888 -384.76888 0.0026373396 -0.015152974 -0.012956419 0.036021411 -384.76888 0 98400 -384.76888 -384.76888 0.0017459917 0.0055989679 0.0043687162 -0.004729709 -384.76888 0 98500 -384.76888 -384.76888 1.8211036e-05 1.9769568e-05 1.8118961e-05 1.6744579e-05 -384.76888 0 98600 -384.76888 -384.76888 -2.7909076e-08 -4.3944685e-08 -5.5067657e-08 1.5285114e-08 -384.76888 0 98700 -384.76888 -384.76888 2.5770912e-09 8.8342248e-10 3.5050918e-09 3.3427592e-09 -384.76888 0 98705 -384.76888 -384.76888 -4.4502501e-09 1.9152493e-09 -4.586877e-09 -1.0679123e-08 -384.76888 0 Loop time of 1.26407 on 1 procs for 658 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.768774411 -384.768878989 -384.768878989 Force two-norm initial, final = 0.124959 1.6182e-11 Force max component initial, final = 0.101536 1.28483e-11 Final line search alpha, max atom move = 1 1.28483e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1438 | 1.1438 | 1.1438 | 0.0 | 90.49 Neigh | 0.014586 | 0.014586 | 0.014586 | 0.0 | 1.15 Comm | 0.019325 | 0.019325 | 0.019325 | 0.0 | 1.53 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.06 Other | | 0.08547 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 98705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98705 -384.78451 -384.78451 -50.348879 58.129517 -73.534629 -135.64153 -384.78451 0 98800 -384.78478 -384.78478 1.1190084 0.19568054 2.1921677 0.96917705 -384.78478 0 98900 -384.78478 -384.78478 -0.10733421 -0.17037357 -0.086321424 -0.065307654 -384.78478 0 99000 -384.78478 -384.78478 -0.047658153 -0.051586675 -0.069978068 -0.021409714 -384.78478 0 99100 -384.78478 -384.78478 -0.00071956567 0.010714791 -0.010542275 -0.0023312124 -384.78478 0 99200 -384.78478 -384.78478 -0.00015188971 -9.545427e-05 -0.00023341228 -0.00012680257 -384.78478 0 99300 -384.78478 -384.78478 -4.1925559e-07 -5.644242e-07 -2.4175825e-07 -4.5158433e-07 -384.78478 0 99400 -384.78478 -384.78478 1.2478704e-09 1.2155143e-09 1.7558711e-09 7.7222572e-10 -384.78478 0 99406 -384.78478 -384.78478 -1.2570895e-10 5.5764372e-10 -3.7857176e-09 2.8509471e-09 -384.78478 0 Loop time of 1.18318 on 1 procs for 701 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.784511232 -384.784780191 -384.784780191 Force two-norm initial, final = 0.203209 6.2585e-12 Force max component initial, final = 0.163179 4.55421e-12 Final line search alpha, max atom move = 1 4.55421e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0135 | 1.0135 | 1.0135 | 0.0 | 85.66 Neigh | 0.015714 | 0.015714 | 0.015714 | 0.0 | 1.33 Comm | 0.03588 | 0.03588 | 0.03588 | 0.0 | 3.03 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.06 Other | | 0.1172 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 99406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99406 -384.80473 -384.80473 -63.538377 81.862234 -97.842575 -174.63479 -384.80473 0 99500 -384.80518 -384.80518 19.621331 23.346786 6.4017972 29.115409 -384.80518 0 99600 -384.80518 -384.80518 -0.87292074 -1.2384723 -0.063985205 -1.3163047 -384.80518 0 99700 -384.80518 -384.80518 -0.40863104 -0.27247868 -0.055837377 -0.89757706 -384.80518 0 99800 -384.80518 -384.80518 -0.027344239 0.34705595 -0.16184918 -0.26723949 -384.80518 0 99900 -384.80518 -384.80518 -0.008962661 -0.0053361438 0.014424829 -0.035976668 -384.80518 0 100000 -384.80518 -384.80518 -0.0090966841 -0.027778184 0.068807754 -0.068319623 -384.80518 0 100100 -384.80518 -384.80518 -0.0017816481 0.0012479848 0.0024026264 -0.0089955556 -384.80518 0 100176 -384.80518 -384.80518 9.230214e-05 -0.0007278467 -0.00044296488 0.001447718 -384.80518 0 Loop time of 0.744079 on 1 procs for 770 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 = -384.804729718 -384.805180914 -384.805180914 Force two-norm initial, final = 0.266316 2.10726e-06 Force max component initial, final = 0.210073 1.74166e-06 Final line search alpha, max atom move = 1 1.74166e-06 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63655 | 0.63655 | 0.63655 | 0.0 | 85.55 Neigh | 0.024898 | 0.024898 | 0.024898 | 0.0 | 3.35 Comm | 0.021078 | 0.021078 | 0.021078 | 0.0 | 2.83 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.10 Other | | 0.0607 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100176 -384.8284 -384.8284 -73.70638 103.75997 -127.0128 -197.86631 -384.8284 0 100200 -384.82893 -384.82893 4.1211096 8.3856704 -2.3638985 6.3415569 -384.82893 0 100300 -384.829 -384.829 0.0026486469 0.030374408 -0.12246831 0.10003985 -384.829 0 100400 -384.829 -384.829 0.41171453 0.62561228 0.42227901 0.1872523 -384.829 0 100500 -384.829 -384.829 0.056620793 0.016335171 0.04028771 0.1132395 -384.829 0 100600 -384.829 -384.829 0.010719979 0.013198127 -0.065263441 0.084225251 -384.829 0 100700 -384.829 -384.829 0.0048512106 0.014784857 -0.0068837245 0.006652499 -384.829 0 100800 -384.829 -384.829 0.066063903 0.066276399 0.049906237 0.082009072 -384.829 0 100900 -384.829 -384.829 0.00018034255 -5.2029602e-05 0.00030042707 0.00029263017 -384.829 0 101000 -384.829 -384.829 4.891838e-08 -7.5147505e-07 1.9810807e-06 -1.0828505e-06 -384.829 0 101067 -384.829 -384.829 3.5156935e-09 6.2789824e-09 -1.8347774e-09 6.1028754e-09 -384.829 0 Loop time of 1.7335 on 1 procs for 891 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.828403236 -384.828996129 -384.828996129 Force two-norm initial, final = 0.315867 1.21141e-11 Force max component initial, final = 0.237997 7.54985e-12 Final line search alpha, max atom move = 1 7.54985e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5355 | 1.5355 | 1.5355 | 0.0 | 88.58 Neigh | 0.022558 | 0.022558 | 0.022558 | 0.0 | 1.30 Comm | 0.057572 | 0.057572 | 0.057572 | 0.0 | 3.32 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.05 Other | | 0.1167 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101067 -384.85188 -384.85188 -71.305103 124.84991 -143.4183 -195.34692 -384.85188 0 101100 -384.85243 -384.85243 -0.49287496 0.25697922 10.043206 -11.77881 -384.85243 0 101200 -384.85248 -384.85248 -0.03769917 0.560129 -0.010558571 -0.66266794 -384.85248 0 101300 -384.85248 -384.85248 -0.18975041 -0.31479357 -0.031848338 -0.22260931 -384.85248 0 101400 -384.85248 -384.85248 -0.0079080035 -0.021778767 -0.032944107 0.030998864 -384.85248 0 101500 -384.85248 -384.85248 -0.0039935894 -0.0085217941 0.013565255 -0.017024229 -384.85248 0 101600 -384.85248 -384.85248 8.8997932e-06 -3.3309744e-05 1.1038132e-05 4.8970992e-05 -384.85248 0 101700 -384.85248 -384.85248 -9.2447788e-06 1.4359925e-05 -2.4073719e-05 -1.8020542e-05 -384.85248 0 101800 -384.85248 -384.85248 -2.7296911e-06 -2.4029929e-07 -3.6510934e-06 -4.2976807e-06 -384.85248 0 101837 -384.85248 -384.85248 -4.3362017e-08 -3.4259724e-08 -6.036836e-08 -3.5457969e-08 -384.85248 0 Loop time of 1.43647 on 1 procs for 770 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.851876465 -384.8524789 -384.8524789 Force two-norm initial, final = 0.334241 1.20303e-10 Force max component initial, final = 0.234941 7.261e-11 Final line search alpha, max atom move = 1 7.261e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2462 | 1.2462 | 1.2462 | 0.0 | 86.75 Neigh | 0.021473 | 0.021473 | 0.021473 | 0.0 | 1.49 Comm | 0.08982 | 0.08982 | 0.08982 | 0.0 | 6.25 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.06 Other | | 0.07791 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101837 -384.87181 -384.87181 -59.092611 140.80078 -153.72077 -164.35784 -384.87181 0 101900 -384.87226 -384.87226 -2.3736998 -4.6487531 0.023339237 -2.4956856 -384.87226 0 102000 -384.87227 -384.87227 0.067578279 -0.035126006 0.14722854 0.090632306 -384.87227 0 102100 -384.87227 -384.87227 0.10896291 0.26865251 0.043279547 0.014956665 -384.87227 0 102200 -384.87227 -384.87227 0.10148641 0.19223914 0.21339261 -0.10117254 -384.87227 0 102300 -384.87227 -384.87227 -0.027021279 -0.023001538 -0.050782126 -0.0072801725 -384.87227 0 102400 -384.87227 -384.87227 -0.0012962775 -0.0020234513 0.00010913875 -0.0019745201 -384.87227 0 102403 -384.87227 -384.87227 0.0059964134 0.0059587403 0.0056383862 0.0063921138 -384.87227 0 Loop time of 0.624627 on 1 procs for 566 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.871809884 -384.872269592 -384.872269592 Force two-norm initial, final = 0.324057 1.41802e-05 Force max component initial, final = 0.197651 7.68771e-06 Final line search alpha, max atom move = 1 7.68771e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53211 | 0.53211 | 0.53211 | 0.0 | 85.19 Neigh | 0.020277 | 0.020277 | 0.020277 | 0.0 | 3.25 Comm | 0.017581 | 0.017581 | 0.017581 | 0.0 | 2.81 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.09 Other | | 0.05396 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102403 -384.88447 -384.88447 -36.648392 149.29719 -155.52427 -103.71809 -384.88447 0 102500 -384.88469 -384.88469 -2.7488826 -2.4975875 -2.3733358 -3.3757246 -384.88469 0 102600 -384.88469 -384.88469 -0.11976102 0.57148444 -0.91587809 -0.014889409 -384.88469 0 102700 -384.88469 -384.88469 -0.32473528 -0.0765538 -0.25854159 -0.63911044 -384.88469 0 102800 -384.88469 -384.88469 -0.05000714 -0.03406266 -0.052621962 -0.063336797 -384.88469 0 102900 -384.88469 -384.88469 -0.0073382298 -0.0059875295 0.003253013 -0.019280173 -384.88469 0 103000 -384.88469 -384.88469 -0.00096607684 -0.0035068672 0.00096624046 -0.00035760374 -384.88469 0 103100 -384.88469 -384.88469 -0.0003201455 -0.00070003725 -7.705819e-05 -0.00018334106 -384.88469 0 103200 -384.88469 -384.88469 -5.3154085e-08 -4.7940739e-08 1.4584054e-08 -1.2610557e-07 -384.88469 0 103209 -384.88469 -384.88469 3.4113637e-09 2.1118468e-09 5.7490827e-09 2.3731616e-09 -384.88469 0 Loop time of 1.32641 on 1 procs for 806 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.884466781 -384.884691318 -384.884691318 Force two-norm initial, final = 0.289904 2.82319e-11 Force max component initial, final = 0.187013 6.91459e-12 Final line search alpha, max atom move = 1 6.91459e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1306 | 1.1306 | 1.1306 | 0.0 | 85.24 Neigh | 0.011989 | 0.011989 | 0.011989 | 0.0 | 0.90 Comm | 0.024121 | 0.024121 | 0.024121 | 0.0 | 1.82 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.07 Other | | 0.1586 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103209 -384.88604 -384.88604 -3.9826427 150.12751 -151.07584 -10.9996 -384.88604 0 103300 -384.88611 -384.88611 0.035122419 0.043794283 -0.078301795 0.13987477 -384.88611 0 103400 -384.88611 -384.88611 0.05135734 0.005619799 0.067998213 0.080454009 -384.88611 0 103500 -384.88611 -384.88611 0.012577656 -0.0029782597 0.022336161 0.018375068 -384.88611 0 103573 -384.88611 -384.88611 5.1567954e-05 -6.0932755e-05 0.00017033607 4.5300549e-05 -384.88611 0 Loop time of 0.456227 on 1 procs for 364 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.886043255 -384.886112792 -384.886112792 Force two-norm initial, final = 0.256673 7.8572e-07 Force max component initial, final = 0.181655 2.04873e-07 Final line search alpha, max atom move = 0.5 1.02436e-07 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41272 | 0.41272 | 0.41272 | 0.0 | 90.46 Neigh | 0.0030701 | 0.0030701 | 0.0030701 | 0.0 | 0.67 Comm | 0.010092 | 0.010092 | 0.010092 | 0.0 | 2.21 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.08 Other | | 0.02991 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19442 ave 19442 max 19442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19442 Ave neighs/atom = 167.603 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103573 -384.87285 -384.87285 39.887101 140.04552 -132.74871 112.36449 -384.87285 0 103600 -384.87309 -384.87309 -1.0140685 1.0500826 -2.1012551 -1.991033 -384.87309 0 103700 -384.8731 -384.8731 0.15587022 -1.4757028 2.0726078 -0.12929432 -384.8731 0 103800 -384.8731 -384.8731 0.3087595 -0.12818652 0.79343219 0.26103284 -384.8731 0 103900 -384.8731 -384.8731 0.036871948 0.0071063985 0.031395041 0.072114403 -384.8731 0 103930 -384.8731 -384.8731 0.041515224 0.058995556 0.035168893 0.030381223 -384.8731 0 Loop time of 0.352755 on 1 procs for 357 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.872851117 -384.873099493 -384.873099493 Force two-norm initial, final = 0.271555 0.000100718 Force max component initial, final = 0.168391 7.09245e-05 Final line search alpha, max atom move = 1 7.09245e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30485 | 0.30485 | 0.30485 | 0.0 | 86.42 Neigh | 0.0084441 | 0.0084441 | 0.0084441 | 0.0 | 2.39 Comm | 0.0098023 | 0.0098023 | 0.0098023 | 0.0 | 2.78 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.09 Other | | 0.02925 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 103930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103930 -384.84278 -384.84278 91.960529 124.29076 -103.87205 255.46288 -384.84278 0 103938 -384.84351 -384.84351 24.544002 5.3429168 48.320535 19.968554 -384.84351 0 Loop time of 0.0280669 on 1 procs for 8 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 = -384.842784703 -384.84350779 -384.84350779 Force two-norm initial, final = 0.373968 0.0683365 Force max component initial, final = 0.307185 0.0581276 Final line search alpha, max atom move = 2.62505e-06 1.52588e-07 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020272 | 0.020272 | 0.020272 | 0.0 | 72.23 Neigh | 0.0048385 | 0.0048385 | 0.0048385 | 0.0 | 17.24 Comm | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.08 Other | | 0.001948 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 103938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103938 -384.79635 -384.79635 168.00919 108.31756 -24.743209 420.45323 -384.79635 0 104000 -384.79934 -384.79934 -19.312181 -6.3044056 -17.36847 -34.263667 -384.79934 0 104100 -384.7995 -384.7995 0.12541434 0.34805562 0.22659802 -0.19841062 -384.7995 0 104200 -384.7995 -384.7995 -0.24671099 -0.21712522 -0.09647814 -0.42652963 -384.7995 0 104300 -384.7995 -384.7995 0.13228742 0.138088 0.12683937 0.13193489 -384.7995 0 104400 -384.7995 -384.7995 -0.013140479 0.057651919 0.012928257 -0.11000161 -384.7995 0 104500 -384.7995 -384.7995 -0.00044232242 -0.0023732309 0.0067026594 -0.0056563958 -384.7995 0 104600 -384.7995 -384.7995 -2.6351813e-05 0.0001251698 -0.00011816504 -8.6060194e-05 -384.7995 0 104700 -384.7995 -384.7995 -1.8521846e-07 -1.8289779e-07 -1.8401104e-07 -1.8874654e-07 -384.7995 0 104731 -384.7995 -384.7995 -9.893641e-09 -8.148326e-09 -9.2968446e-09 -1.2235752e-08 -384.7995 0 Loop time of 0.980253 on 1 procs for 793 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.79634643 -384.799499174 -384.799499174 Force two-norm initial, final = 0.540442 2.3045e-11 Force max component initial, final = 0.505625 1.47118e-11 Final line search alpha, max atom move = 1 1.47118e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82538 | 0.82538 | 0.82538 | 0.0 | 84.20 Neigh | 0.041225 | 0.041225 | 0.041225 | 0.0 | 4.21 Comm | 0.030809 | 0.030809 | 0.030809 | 0.0 | 3.14 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.08 Other | | 0.08188 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104731 -384.74128 -384.74128 179.27786 66.680088 -38.910429 510.06391 -384.74128 0 104800 -384.74462 -384.74462 3.0406483 -1.4121131 6.1018037 4.4322544 -384.74462 0 104900 -384.74472 -384.74472 -1.4145931 -0.9349761 -0.53309331 -2.7757099 -384.74472 0 105000 -384.74472 -384.74472 -0.051613829 -0.037466634 -0.079394189 -0.037980664 -384.74472 0 105100 -384.74472 -384.74472 -0.07949841 -0.1051072 -0.0082309627 -0.12515706 -384.74472 0 105200 -384.74472 -384.74472 -0.00055050501 -0.0019522481 -0.0017890921 0.0020898252 -384.74472 0 105300 -384.74472 -384.74472 9.5221632e-06 3.0893324e-05 -6.4811638e-06 4.154329e-06 -384.74472 0 105400 -384.74472 -384.74472 1.4756078e-08 1.7570077e-07 -2.5919571e-07 1.2776317e-07 -384.74472 0 105430 -384.74472 -384.74472 -1.1389467e-08 -1.4391789e-08 -9.7839327e-09 -9.9926791e-09 -384.74472 0 Loop time of 0.753812 on 1 procs for 699 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 = -384.741279798 -384.744717624 -384.744717624 Force two-norm initial, final = 0.642817 2.82997e-11 Force max component initial, final = 0.613527 1.73176e-11 Final line search alpha, max atom move = 1 1.73176e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.628 | 0.628 | 0.628 | 0.0 | 83.31 Neigh | 0.043061 | 0.043061 | 0.043061 | 0.0 | 5.71 Comm | 0.021651 | 0.021651 | 0.021651 | 0.0 | 2.87 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.09 Other | | 0.06027 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105430 -384.67866 -384.67866 207.00248 40.288057 -10.049097 590.76847 -384.67866 0 105500 -384.68301 -384.68301 4.2277173 2.9247917 9.4578515 0.30050867 -384.68301 0 105600 -384.68312 -384.68312 0.61899943 1.5992997 -0.76156628 1.0192648 -384.68312 0 105700 -384.68312 -384.68312 1.0797063 1.0315529 3.4004812 -1.1929153 -384.68312 0 105800 -384.68312 -384.68312 -0.030876266 -0.0067363461 -0.0054354055 -0.080457046 -384.68312 0 105900 -384.68312 -384.68312 -9.5937558e-05 -0.00027692084 -0.00026658592 0.00025569408 -384.68312 0 106000 -384.68312 -384.68312 -1.9870434e-05 -0.00033920087 0.00015656593 0.00012302364 -384.68312 0 106100 -384.68312 -384.68312 -1.3330384e-06 -4.0168311e-06 -5.6407422e-07 5.8179001e-07 -384.68312 0 106200 -384.68312 -384.68312 3.1959907e-08 1.8054245e-08 4.7672504e-08 3.0152972e-08 -384.68312 0 106234 -384.68312 -384.68312 3.1736236e-09 3.0720665e-09 2.3033896e-09 4.1454148e-09 -384.68312 0 Loop time of 0.983158 on 1 procs for 804 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.678659036 -384.683123403 -384.683123403 Force two-norm initial, final = 0.73789 7.3644e-12 Force max component initial, final = 0.710783 4.98626e-12 Final line search alpha, max atom move = 1 4.98626e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82145 | 0.82145 | 0.82145 | 0.0 | 83.55 Neigh | 0.047612 | 0.047612 | 0.047612 | 0.0 | 4.84 Comm | 0.024414 | 0.024414 | 0.024414 | 0.0 | 2.48 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.08 Other | | 0.08874 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 109 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106234 -384.61434 -384.61434 220.0122 16.319401 12.502935 631.21427 -384.61434 0 106300 -384.61916 -384.61916 -2.0288245 4.8615981 -8.9493235 -1.9987482 -384.61916 0 106400 -384.61931 -384.61931 -0.03378058 -0.29002094 0.45914939 -0.27047019 -384.61931 0 106500 -384.61931 -384.61931 0.0026803598 0.011130943 -0.0065772918 0.0034874288 -384.61931 0 106600 -384.61931 -384.61931 -8.0882283e-05 0.0016341771 0.0021223935 -0.0039992174 -384.61931 0 106700 -384.61931 -384.61931 1.4110873e-07 1.3630212e-07 -2.4299265e-07 5.300167e-07 -384.61931 0 106800 -384.61931 -384.61931 5.8950618e-09 2.3415703e-08 -3.3207774e-08 2.7477257e-08 -384.61931 0 106808 -384.61931 -384.61931 5.9668884e-09 1.2063773e-08 -9.676777e-09 1.5513669e-08 -384.61931 0 Loop time of 0.629319 on 1 procs for 574 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.614340935 -384.619306673 -384.619306673 Force two-norm initial, final = 0.786436 2.82941e-11 Force max component initial, final = 0.759678 1.86665e-11 Final line search alpha, max atom move = 1 1.86665e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5263 | 0.5263 | 0.5263 | 0.0 | 83.63 Neigh | 0.040913 | 0.040913 | 0.040913 | 0.0 | 6.50 Comm | 0.016333 | 0.016333 | 0.016333 | 0.0 | 2.60 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.08 Other | | 0.04514 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106808 -384.55203 -384.55203 220.19869 -1.6962485 28.007498 634.28482 -384.55203 0 106900 -384.55693 -384.55693 2.9560159 0.87747191 -4.6113319 12.601908 -384.55693 0 107000 -384.55695 -384.55695 -0.025426556 0.051822201 0.0069200918 -0.13502196 -384.55695 0 107100 -384.55695 -384.55695 -0.0028390997 0.1318341 0.14909299 -0.28944439 -384.55695 0 107200 -384.55695 -384.55695 -0.00074510106 -0.0020636453 -0.0035862384 0.0034145805 -384.55695 0 107300 -384.55695 -384.55695 -0.00016211741 -0.00017835607 -0.00016748559 -0.00014051056 -384.55695 0 107324 -384.55695 -384.55695 -0.00349748 -0.0021835789 -0.0032206143 -0.0050882466 -384.55695 0 Loop time of 0.544098 on 1 procs for 516 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.552032243 -384.556949844 -384.556949844 Force two-norm initial, final = 0.790065 7.73833e-06 Force max component initial, final = 0.763635 6.12459e-06 Final line search alpha, max atom move = 1 6.12459e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44268 | 0.44268 | 0.44268 | 0.0 | 81.36 Neigh | 0.041207 | 0.041207 | 0.041207 | 0.0 | 7.57 Comm | 0.016409 | 0.016409 | 0.016409 | 0.0 | 3.02 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.09 Other | | 0.04323 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107324 -384.49429 -384.49429 210.08604 -13.536189 37.010167 606.78415 -384.49429 0 107400 -384.49866 -384.49866 9.7032405 13.378425 -1.2981334 17.029429 -384.49866 0 107500 -384.49873 -384.49873 5.1460753 9.3492269 2.3098898 3.779109 -384.49873 0 107600 -384.49873 -384.49873 0.56744336 1.2282061 -0.25668115 0.73080512 -384.49873 0 107700 -384.49874 -384.49874 0.12021425 -0.64506679 0.25536188 0.75034767 -384.49874 0 107800 -384.49874 -384.49874 -0.010670256 -0.0053905152 0.0090879908 -0.035708245 -384.49874 0 107900 -384.49874 -384.49874 -0.00053517086 -0.0034745171 0.0076809006 -0.005811896 -384.49874 0 108000 -384.49874 -384.49874 -0.0060211473 -0.0096851922 -0.0010212734 -0.0073569765 -384.49874 0 108100 -384.49874 -384.49874 8.5123165e-08 6.6064869e-07 7.2509219e-07 -1.1303714e-06 -384.49874 0 108167 -384.49874 -384.49874 8.478099e-09 2.4486861e-08 1.5747165e-08 -1.4799729e-08 -384.49874 0 Loop time of 1.0348 on 1 procs for 843 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.494292929 -384.498735238 -384.498735238 Force two-norm initial, final = 0.75615 4.19371e-11 Force max component initial, final = 0.730789 2.95077e-11 Final line search alpha, max atom move = 1 2.95077e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86255 | 0.86255 | 0.86255 | 0.0 | 83.35 Neigh | 0.03948 | 0.03948 | 0.03948 | 0.0 | 3.82 Comm | 0.025151 | 0.025151 | 0.025151 | 0.0 | 2.43 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.09 Other | | 0.1066 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108167 -384.44269 -384.44269 192.48134 -19.944786 40.670533 556.71827 -384.44269 0 108200 -384.44618 -384.44618 -15.086947 31.214996 7.8422446 -84.318082 -384.44618 0 108300 -384.4464 -384.4464 -1.7458741 -0.60576823 -1.9251676 -2.7066863 -384.4464 0 108400 -384.4464 -384.4464 -0.13843717 -0.14332055 -0.19502059 -0.076970387 -384.4464 0 108500 -384.4464 -384.4464 -0.12420459 -0.34330407 0.050291858 -0.079601557 -384.4464 0 108600 -384.4464 -384.4464 -0.015331177 -0.0069150109 -0.010652304 -0.028426217 -384.4464 0 108700 -384.4464 -384.4464 -0.00011688659 -0.00023749047 8.7998333e-05 -0.00020116763 -384.4464 0 108800 -384.4464 -384.4464 -4.5316287e-06 6.2258203e-06 -9.623898e-06 -1.0196808e-05 -384.4464 0 108803 -384.4464 -384.4464 2.1144104e-06 3.1204481e-06 9.2751208e-06 -6.0523378e-06 -384.4464 0 Loop time of 0.665674 on 1 procs for 636 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.44269197 -384.44640473 -384.44640473 Force two-norm initial, final = 0.694171 2.25156e-08 Force max component initial, final = 0.670732 1.11781e-08 Final line search alpha, max atom move = 1 1.11781e-08 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55646 | 0.55646 | 0.55646 | 0.0 | 83.59 Neigh | 0.035014 | 0.035014 | 0.035014 | 0.0 | 5.26 Comm | 0.019315 | 0.019315 | 0.019315 | 0.0 | 2.90 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.09 Other | | 0.05415 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108803 -384.39826 -384.39826 169.09401 -23.662324 39.900384 491.04397 -384.39826 0 108809 -384.39869 -384.39869 66.543744 47.76789 40.833483 111.02986 -384.39869 0 Loop time of 0.0278642 on 1 procs for 6 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.398261765 -384.398691697 -384.398691697 Force two-norm initial, final = 0.612665 0.209423 Force max component initial, final = 0.591811 0.133772 Final line search alpha, max atom move = 1.42582e-07 1.90735e-08 Iterations, force evaluations = 6 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021113 | 0.021113 | 0.021113 | 0.0 | 75.77 Neigh | 0.003896 | 0.003896 | 0.003896 | 0.0 | 13.98 Comm | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.08 Other | | 0.001917 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 108809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108809 -384.35372 -384.35372 223.39982 20.609158 79.78837 569.80192 -384.35372 0 108900 -384.36323 -384.36323 2.850126 1.4457067 1.386879 5.7177922 -384.36323 0 109000 -384.3633 -384.3633 1.5568192 6.5312857 1.757195 -3.618023 -384.3633 0 109100 -384.3633 -384.3633 0.11337806 0.16341389 0.059057228 0.11766305 -384.3633 0 109200 -384.3633 -384.3633 0.048782323 0.070467862 0.11090492 -0.035025812 -384.3633 0 109300 -384.3633 -384.3633 -0.17875565 -0.040358034 -0.26258685 -0.23332207 -384.3633 0 109400 -384.3633 -384.3633 -0.0011470421 0.00013293718 -0.0031094554 -0.00046460794 -384.3633 0 109500 -384.3633 -384.3633 -1.3188078e-06 -2.5393218e-05 9.626392e-06 1.1810402e-05 -384.3633 0 109600 -384.3633 -384.3633 1.2209534e-09 2.9663335e-08 -2.4181222e-08 -1.8192522e-09 -384.3633 0 109665 -384.3633 -384.3633 -3.8271511e-10 2.9889336e-10 -3.9358777e-09 2.488839e-09 -384.3633 0 Loop time of 1.032 on 1 procs for 856 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.353719419 -384.363302178 -384.363302178 Force two-norm initial, final = 0.748694 6.13959e-12 Force max component initial, final = 0.686823 4.74565e-12 Final line search alpha, max atom move = 1 4.74565e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87604 | 0.87604 | 0.87604 | 0.0 | 84.89 Neigh | 0.05149 | 0.05149 | 0.05149 | 0.0 | 4.99 Comm | 0.027022 | 0.027022 | 0.027022 | 0.0 | 2.62 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.08 Other | | 0.07647 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 111 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109665 -384.33167 -384.33167 115.59213 -20.176658 30.903569 336.04947 -384.33167 0 109700 -384.33293 -384.33293 -1.0528874 5.6790323 -3.0672631 -5.7704314 -384.33293 0 109800 -384.33303 -384.33303 -0.11352313 0.4371574 -0.89862269 0.12089591 -384.33303 0 109900 -384.33303 -384.33303 -0.23051231 -0.066561281 -0.65684178 0.031866114 -384.33303 0 110000 -384.33303 -384.33303 -0.060054997 -0.025293597 -0.043476333 -0.11139506 -384.33303 0 110100 -384.33303 -384.33303 0.008120489 -0.0097990229 0.010617344 0.023543146 -384.33303 0 110200 -384.33303 -384.33303 0.00061933675 0.00096234702 0.00051665059 0.00037901263 -384.33303 0 110300 -384.33303 -384.33303 3.7665085e-05 0.00010990617 2.6878456e-05 -2.3789375e-05 -384.33303 0 110400 -384.33303 -384.33303 2.9639893e-06 3.4569929e-06 3.1538734e-06 2.2811017e-06 -384.33303 0 110500 -384.33303 -384.33303 4.5667672e-09 -1.5438044e-09 6.2899832e-09 8.9541228e-09 -384.33303 0 110571 -384.33303 -384.33303 9.1026931e-10 1.3398483e-09 -2.6624538e-09 4.0534135e-09 -384.33303 0 Loop time of 0.992569 on 1 procs for 906 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.331669542 -384.333030205 -384.333030205 Force two-norm initial, final = 0.419627 7.95977e-12 Force max component initial, final = 0.405248 4.88776e-12 Final line search alpha, max atom move = 1 4.88776e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82391 | 0.82391 | 0.82391 | 0.0 | 83.01 Neigh | 0.031529 | 0.031529 | 0.031529 | 0.0 | 3.18 Comm | 0.041792 | 0.041792 | 0.041792 | 0.0 | 4.21 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.09 Other | | 0.09428 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19515 ave 19515 max 19515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19515 Ave neighs/atom = 168.233 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110571 -384.30992 -384.30992 85.664265 -17.46166 23.3961 251.05835 -384.30992 0 110600 -384.31062 -384.31062 3.4605856 -1.8113656 7.9148898 4.2782326 -384.31062 0 110700 -384.31069 -384.31069 0.20926819 -0.60387816 1.9693479 -0.73766518 -384.31069 0 110800 -384.31069 -384.31069 1.2780764 1.6488189 0.85177291 1.3336373 -384.31069 0 110900 -384.31069 -384.31069 0.29675424 0.47620297 0.22935059 0.18470916 -384.31069 0 111000 -384.3107 -384.3107 -0.074115959 0.032269681 -0.12654051 -0.12807705 -384.3107 0 111100 -384.3107 -384.3107 -0.25486358 -0.21354461 -0.43886478 -0.11218135 -384.3107 0 111200 -384.3107 -384.3107 -0.01526276 -0.0092392838 -0.014870254 -0.021678743 -384.3107 0 111300 -384.3107 -384.3107 -0.0036314031 0.006988772 -0.017835632 -4.7349123e-05 -384.3107 0 111400 -384.3107 -384.3107 -2.9576759e-06 -1.5844814e-05 2.0343241e-05 -1.3371455e-05 -384.3107 0 111454 -384.3107 -384.3107 -2.0525763e-08 -2.2962978e-08 -2.2583704e-08 -1.6030606e-08 -384.3107 0 Loop time of 1.76894 on 1 procs for 883 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.309921161 -384.310695107 -384.310695107 Force two-norm initial, final = 0.313773 4.83431e-11 Force max component initial, final = 0.302824 2.77044e-11 Final line search alpha, max atom move = 1 2.77044e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5627 | 1.5627 | 1.5627 | 0.0 | 88.34 Neigh | 0.026671 | 0.026671 | 0.026671 | 0.0 | 1.51 Comm | 0.026262 | 0.026262 | 0.026262 | 0.0 | 1.48 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.05 Other | | 0.1522 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111454 -384.29534 -384.29534 57.63614 -11.36437 16.176652 168.09614 -384.29534 0 111473 -384.29564 -384.29564 -30.002831 -69.766465 17.062384 -37.304411 -384.29564 0 Loop time of 0.097738 on 1 procs for 19 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.295341082 -384.295640466 -384.295640466 Force two-norm initial, final = 0.210166 0.0979207 Force max component initial, final = 0.202791 0.0841753 Final line search alpha, max atom move = 1.07447e-06 9.04438e-08 Iterations, force evaluations = 19 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072574 | 0.072574 | 0.072574 | 0.0 | 74.25 Neigh | 0.0084798 | 0.0084798 | 0.0084798 | 0.0 | 8.68 Comm | 0.0094743 | 0.0094743 | 0.0094743 | 0.0 | 9.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.03 Other | | 0.007179 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 111473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111473 -384.28721 -384.28721 1.9749712 -73.486437 26.030141 53.38121 -384.28721 0 111500 -384.28739 -384.28739 0.058777261 1.7053345 4.2710608 -5.8000635 -384.28739 0 111600 -384.28745 -384.28745 0.42368586 1.1353938 0.53555388 -0.3998901 -384.28745 0 111700 -384.28745 -384.28745 0.0024772996 -0.013272239 0.17248024 -0.1517761 -384.28745 0 111800 -384.28745 -384.28745 -0.00025484441 2.7055456e-05 -0.00052335685 -0.00026823185 -384.28745 0 111900 -384.28745 -384.28745 -1.7737667e-07 -2.4916188e-07 -1.0997674e-07 -1.7299139e-07 -384.28745 0 111956 -384.28745 -384.28745 -6.9256605e-09 -1.7577848e-09 -1.622918e-08 -2.7900165e-09 -384.28745 0 Loop time of 0.716405 on 1 procs for 483 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.287207139 -384.287449694 -384.287449694 Force two-norm initial, final = 0.118279 2.05403e-11 Force max component initial, final = 0.0886673 1.95807e-11 Final line search alpha, max atom move = 1 1.95807e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58327 | 0.58327 | 0.58327 | 0.0 | 81.42 Neigh | 0.045893 | 0.045893 | 0.045893 | 0.0 | 6.41 Comm | 0.030168 | 0.030168 | 0.030168 | 0.0 | 4.21 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.06 Other | | 0.0565 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 49 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 : 111956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111956 -384.28691 -384.28691 2.0444612 0.45692541 -0.085630519 5.7620888 -384.28691 0 112000 -384.28692 -384.28692 0.077750015 -1.1818929 -0.16988971 1.5850326 -384.28692 0 112100 -384.28692 -384.28692 0.4468458 0.94091853 0.44831551 -0.048696636 -384.28692 0 112200 -384.28692 -384.28692 0.14665478 0.20244826 0.34144458 -0.1039285 -384.28692 0 112300 -384.28692 -384.28692 0.35430759 0.54757956 0.1482839 0.36705931 -384.28692 0 112400 -384.28692 -384.28692 -0.58391692 -0.32604127 -0.63448317 -0.79122634 -384.28692 0 112500 -384.28692 -384.28692 0.3277447 0.41855307 0.34283402 0.221847 -384.28692 0 112600 -384.28692 -384.28692 -0.01158412 0.081387159 -0.14692706 0.030787537 -384.28692 0 112680 -384.28692 -384.28692 -0.052412939 -0.054389023 -0.062045919 -0.040803875 -384.28692 0 Loop time of 0.863483 on 1 procs for 724 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.286912291 -384.286920875 -384.286920875 Force two-norm initial, final = 0.0100599 0.000131411 Force max component initial, final = 0.00695267 7.48664e-05 Final line search alpha, max atom move = 1 7.48664e-05 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73417 | 0.73417 | 0.73417 | 0.0 | 85.02 Neigh | 0.0024879 | 0.0024879 | 0.0024879 | 0.0 | 0.29 Comm | 0.035725 | 0.035725 | 0.035725 | 0.0 | 4.14 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.09 Other | | 0.09018 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112680 -384.29342 -384.29342 -24.804819 6.0005204 -7.6197792 -72.795199 -384.29342 0 112700 -384.29349 -384.29349 -2.3138952 0.52446192 -0.13053879 -7.3356088 -384.29349 0 112800 -384.2935 -384.2935 -0.041795788 -0.11511452 -0.13466339 0.12439055 -384.2935 0 112900 -384.2935 -384.2935 0.0090558488 0.0033607727 0.0044680619 0.019338712 -384.2935 0 113000 -384.2935 -384.2935 -3.7882537e-05 -8.3004786e-05 -0.00014520139 0.00011455857 -384.2935 0 113100 -384.2935 -384.2935 2.6646794e-09 1.2519583e-08 9.9569876e-09 -1.4482532e-08 -384.2935 0 113175 -384.2935 -384.2935 -7.5684582e-09 -9.250708e-09 -6.4640948e-09 -6.9905718e-09 -384.2935 0 Loop time of 0.574482 on 1 procs for 495 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.293424882 -384.293499246 -384.293499246 Force two-norm initial, final = 0.0913788 1.87691e-11 Force max component initial, final = 0.0878367 1.11614e-11 Final line search alpha, max atom move = 1 1.11614e-11 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49704 | 0.49704 | 0.49704 | 0.0 | 86.52 Neigh | 0.0076666 | 0.0076666 | 0.0076666 | 0.0 | 1.33 Comm | 0.013024 | 0.013024 | 0.013024 | 0.0 | 2.27 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.09 Other | | 0.05612 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113175 -384.30755 -384.30755 -53.493329 9.4734978 -16.245303 -153.70818 -384.30755 0 113200 -384.30782 -384.30782 -23.613026 5.6116306 -45.159067 -31.29164 -384.30782 0 113300 -384.30786 -384.30786 -0.21956868 -0.63850496 0.076243983 -0.096445075 -384.30786 0 113400 -384.30786 -384.30786 0.040142962 0.042127962 0.034360486 0.043940438 -384.30786 0 113469 -384.30786 -384.30786 0.062047865 0.082717483 0.048331426 0.055094686 -384.30786 0 Loop time of 0.306089 on 1 procs for 294 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 = -384.30755051 -384.307858363 -384.307858363 Force two-norm initial, final = 0.192145 0.000134361 Force max component initial, final = 0.185459 9.97887e-05 Final line search alpha, max atom move = 1 9.97887e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25406 | 0.25406 | 0.25406 | 0.0 | 83.00 Neigh | 0.017398 | 0.017398 | 0.017398 | 0.0 | 5.68 Comm | 0.0089622 | 0.0089622 | 0.0089622 | 0.0 | 2.93 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.02 Modify | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.10 Other | | 0.02531 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113469 -384.32882 -384.32882 -79.168945 14.045094 -22.27489 -229.27704 -384.32882 0 113500 -384.32945 -384.32945 -3.321836 2.2190029 -7.9685866 -4.2159244 -384.32945 0 113600 -384.3295 -384.3295 -0.034836558 -0.21461123 0.082011277 0.028090281 -384.3295 0 113700 -384.3295 -384.3295 -0.033466538 -0.57084228 0.17502288 0.29541978 -384.3295 0 113800 -384.3295 -384.3295 -0.075522071 -0.067665767 -0.081025334 -0.077875113 -384.3295 0 113900 -384.3295 -384.3295 -4.3321816e-07 -6.0800563e-06 4.3423259e-06 4.3807601e-07 -384.3295 0 114000 -384.3295 -384.3295 1.2322262e-08 1.9305832e-08 3.79424e-09 1.3866715e-08 -384.3295 0 114022 -384.3295 -384.3295 -3.257111e-10 3.8588245e-09 2.8571638e-09 -7.6931216e-09 -384.3295 0 Loop time of 0.67907 on 1 procs for 553 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.328815026 -384.329502932 -384.329502932 Force two-norm initial, final = 0.286335 1.28187e-11 Force max component initial, final = 0.276606 9.28159e-12 Final line search alpha, max atom move = 1 9.28159e-12 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58111 | 0.58111 | 0.58111 | 0.0 | 85.57 Neigh | 0.015821 | 0.015821 | 0.015821 | 0.0 | 2.33 Comm | 0.015157 | 0.015157 | 0.015157 | 0.0 | 2.23 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.07 Other | | 0.06637 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 114022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114022 -384.3575 -384.3575 -104.79937 16.742491 -28.783534 -302.35705 -384.3575 0 114100 -384.35869 -384.35869 -16.099303 -6.9427096 -28.649139 -12.706061 -384.35869 0 114200 -384.35871 -384.35871 -0.43069825 -0.39920113 -0.71966061 -0.17323303 -384.35871 0 114300 -384.35871 -384.35871 0.27899121 0.276578 0.27802736 0.28236827 -384.35871 0 114400 -384.35871 -384.35871 -0.047026355 -0.1945067 -0.013201218 0.066628853 -384.35871 0 114500 -384.35871 -384.35871 0.00034195592 0.00040092063 0.00042294136 0.00020200575 -384.35871 0 114600 -384.35871 -384.35871 -1.5638327e-05 -1.1560178e-05 -1.9136429e-05 -1.6218373e-05 -384.35871 0 114691 -384.35871 -384.35871 4.2677281e-07 3.491939e-07 4.4367412e-07 4.8745041e-07 -384.35871 0 Loop time of 0.792705 on 1 procs for 669 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.357503902 -384.3587149 -384.3587149 Force two-norm initial, final = 0.377454 1.14578e-09 Force max component initial, final = 0.36471 5.88011e-10 Final line search alpha, max atom move = 1 5.88011e-10 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65688 | 0.65688 | 0.65688 | 0.0 | 82.87 Neigh | 0.045166 | 0.045166 | 0.045166 | 0.0 | 5.70 Comm | 0.033949 | 0.033949 | 0.033949 | 0.0 | 4.28 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.01 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.08 Other | | 0.05594 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114691 -384.39397 -384.39397 -130.28712 18.624021 -35.873259 -373.61211 -384.39397 0 114700 -384.39521 -384.39521 8.352565 -12.985998 -7.2593187 45.303012 -384.39521 0 114715 -384.39599 -384.39599 16.308329 8.7549582 2.3419911 37.828039 -384.39599 0 Loop time of 0.0555739 on 1 procs for 24 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.393971918 -384.395985435 -384.395985435 Force two-norm initial, final = 0.466294 0.0493621 Force max component initial, final = 0.45056 0.0456245 Final line search alpha, max atom move = 2.9774e-06 1.35842e-07 Iterations, force evaluations = 24 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040612 | 0.040612 | 0.040612 | 0.0 | 73.08 Neigh | 0.0086408 | 0.0086408 | 0.0086408 | 0.0 | 15.55 Comm | 0.001919 | 0.001919 | 0.001919 | 0.0 | 3.45 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.03 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.08 Other | | 0.004341 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 114715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114715 -384.43718 -384.43718 -133.69252 26.623211 -34.926919 -392.77385 -384.43718 0 114800 -384.44036 -384.44036 7.1216302 7.210676 11.244931 2.9092836 -384.44036 0 114900 -384.44042 -384.44042 0.38344504 3.3629194 1.5014431 -3.7140274 -384.44042 0 115000 -384.44042 -384.44042 0.43747982 1.1275501 0.36677985 -0.18189044 -384.44042 0 115100 -384.44042 -384.44042 -0.019616793 -0.026902725 -0.0034886321 -0.028459021 -384.44042 0 115200 -384.44042 -384.44042 0.00023014146 -0.00077968516 0.00079290111 0.00067720844 -384.44042 0 115300 -384.44042 -384.44042 -3.9308368e-08 -6.9353962e-08 -5.3438144e-07 4.858103e-07 -384.44042 0 115359 -384.44042 -384.44042 -2.5214024e-09 -4.7934513e-09 -2.9478729e-09 1.7711704e-10 -384.44042 0 Loop time of 0.678037 on 1 procs for 644 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 = -384.43717865 -384.440424672 -384.440424672 Force two-norm initial, final = 0.494316 2.20747e-11 Force max component initial, final = 0.473534 5.77658e-12 Final line search alpha, max atom move = 1 5.77658e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56044 | 0.56044 | 0.56044 | 0.0 | 82.66 Neigh | 0.042406 | 0.042406 | 0.042406 | 0.0 | 6.25 Comm | 0.020066 | 0.020066 | 0.020066 | 0.0 | 2.96 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.09 Other | | 0.05441 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115359 -384.48849 -384.48849 -171.16257 14.556153 -38.557052 -489.48681 -384.48849 0 115400 -384.49163 -384.49163 13.860652 19.341707 21.538709 0.70154116 -384.49163 0 115500 -384.4918 -384.4918 1.5178191 1.4070914 1.4589477 1.6874181 -384.4918 0 115600 -384.49181 -384.49181 -1.05008 -1.7106106 -1.5814186 0.14178914 -384.49181 0 115700 -384.49181 -384.49181 -0.15376524 -0.17746468 -0.0035959884 -0.28023505 -384.49181 0 115800 -384.49181 -384.49181 0.013291088 0.012208396 0.01292947 0.014735398 -384.49181 0 115877 -384.49181 -384.49181 -0.00083507033 0.00042102665 -0.0015357219 -0.0013905158 -384.49181 0 Loop time of 0.961132 on 1 procs for 518 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.488488173 -384.491812265 -384.491812265 Force two-norm initial, final = 0.610134 2.69474e-06 Force max component initial, final = 0.589958 1.85037e-06 Final line search alpha, max atom move = 1 1.85037e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82062 | 0.82062 | 0.82062 | 0.0 | 85.38 Neigh | 0.038921 | 0.038921 | 0.038921 | 0.0 | 4.05 Comm | 0.029559 | 0.029559 | 0.029559 | 0.0 | 3.08 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.05 Other | | 0.0714 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115877 -384.54524 -384.54524 -186.17478 9.0524949 -35.948096 -531.62874 -384.54524 0 115900 -384.54881 -384.54881 -82.446481 -143.61031 -0.76229499 -102.96684 -384.54881 0 116000 -384.54923 -384.54923 -10.85771 -14.609045 -5.6900474 -12.274038 -384.54923 0 116100 -384.54923 -384.54923 -0.58081695 -0.2145036 -0.70162881 -0.82631845 -384.54923 0 116200 -384.54923 -384.54923 -1.1111892 -1.9013816 -1.1118638 -0.32032227 -384.54923 0 116300 -384.54923 -384.54923 0.30927212 0.27314771 0.1687468 0.48592186 -384.54923 0 116400 -384.54923 -384.54923 0.057341502 0.045460743 -0.033528501 0.16009227 -384.54923 0 116500 -384.54923 -384.54923 0.055203885 -0.022871794 0.10038252 0.088100927 -384.54923 0 116600 -384.54923 -384.54923 -0.012627998 0.26749158 0.076286251 -0.38166182 -384.54923 0 116700 -384.54923 -384.54923 -6.2536489e-05 0.00062120366 0.00036694042 -0.0011757536 -384.54923 0 116800 -384.54923 -384.54923 -1.0624147e-05 -1.9994846e-06 -6.0410427e-05 3.053747e-05 -384.54923 0 116900 -384.54923 -384.54923 -5.4603782e-08 -9.8586344e-07 1.8225023e-06 -1.0004502e-06 -384.54923 0 117000 -384.54923 -384.54923 4.6162868e-09 8.8986198e-09 -2.9416789e-09 7.8919196e-09 -384.54923 0 117062 -384.54923 -384.54923 1.1358385e-09 -7.0674927e-10 5.7050464e-10 3.5437602e-09 -384.54923 0 Loop time of 1.9414 on 1 procs for 1185 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.545241435 -384.549230065 -384.549230065 Force two-norm initial, final = 0.662266 1.0465e-11 Force max component initial, final = 0.640532 4.27043e-12 Final line search alpha, max atom move = 1 4.27043e-12 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6618 | 1.6618 | 1.6618 | 0.0 | 85.60 Neigh | 0.071 | 0.071 | 0.071 | 0.0 | 3.66 Comm | 0.06211 | 0.06211 | 0.06211 | 0.0 | 3.20 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 0.06 Other | | 0.1451 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117062 -384.6066 -384.6066 -195.30578 -0.5742613 -28.877563 -556.46552 -384.6066 0 117100 -384.61082 -384.61082 -14.035721 -12.074818 39.587092 -69.619436 -384.61082 0 117200 -384.61104 -384.61104 4.8866232 2.1366841 5.7278345 6.7953509 -384.61104 0 117300 -384.61104 -384.61104 0.078395994 -0.063019981 0.46011278 -0.16190482 -384.61104 0 117400 -384.61104 -384.61104 0.75177515 0.31469528 1.480337 0.4602932 -384.61104 0 117500 -384.61104 -384.61104 0.0088150203 0.013598919 0.0053945679 0.0074515739 -384.61104 0 117588 -384.61104 -384.61104 -0.00019672597 -0.00051244539 0.00017355863 -0.00025129115 -384.61104 0 Loop time of 0.555175 on 1 procs for 526 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 = -384.606596598 -384.611042221 -384.611042221 Force two-norm initial, final = 0.692871 1.02595e-06 Force max component initial, final = 0.670217 6.1684e-07 Final line search alpha, max atom move = 1 6.1684e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45372 | 0.45372 | 0.45372 | 0.0 | 81.73 Neigh | 0.0387 | 0.0387 | 0.0387 | 0.0 | 6.97 Comm | 0.016827 | 0.016827 | 0.016827 | 0.0 | 3.03 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.10 Other | | 0.04527 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117588 -384.67015 -384.67015 -196.50017 -15.095571 -16.229883 -558.17504 -384.67015 0 117600 -384.67396 -384.67396 -83.920773 -136.08721 -207.66223 91.987122 -384.67396 0 117700 -384.67467 -384.67467 11.757821 -3.9173194 21.158531 18.032251 -384.67467 0 117800 -384.67469 -384.67469 -0.64156701 -0.65619484 -1.4582059 0.18969971 -384.67469 0 117900 -384.67469 -384.67469 -0.79082701 -0.033377165 -0.38843342 -1.9506704 -384.67469 0 118000 -384.67469 -384.67469 -0.11396625 -0.37756328 0.3007095 -0.26504496 -384.67469 0 118100 -384.67469 -384.67469 -0.010913022 0.013047306 0.0017082411 -0.047494613 -384.67469 0 118200 -384.67469 -384.67469 -0.14529623 -0.10516277 -0.22432468 -0.10640125 -384.67469 0 118300 -384.67469 -384.67469 0.0082785085 -0.087857847 -0.0077047944 0.12039817 -384.67469 0 118400 -384.67469 -384.67469 0.00010228486 0.00080133325 0.00041526483 -0.00090974351 -384.67469 0 118500 -384.67469 -384.67469 4.5416883e-06 8.108312e-06 -3.5003747e-06 9.0171276e-06 -384.67469 0 118600 -384.67469 -384.67469 2.4717987e-06 2.0668821e-06 2.813996e-06 2.5345181e-06 -384.67469 0 118700 -384.67469 -384.67469 -1.9395797e-08 -3.4887319e-08 -2.1849346e-09 -2.1115136e-08 -384.67469 0 118792 -384.67469 -384.67469 4.3909798e-09 -1.5945204e-08 9.3555863e-09 1.9762557e-08 -384.67469 0 Loop time of 1.50932 on 1 procs for 1204 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.670146845 -384.674694102 -384.674694102 Force two-norm initial, final = 0.695067 3.30979e-11 Force max component initial, final = 0.672034 2.37995e-11 Final line search alpha, max atom move = 1 2.37995e-11 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2679 | 1.2679 | 1.2679 | 0.0 | 84.01 Neigh | 0.045516 | 0.045516 | 0.045516 | 0.0 | 3.02 Comm | 0.047629 | 0.047629 | 0.047629 | 0.0 | 3.16 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.02 Modify | 0.0021248 | 0.0021248 | 0.0021248 | 0.0 | 0.14 Other | | 0.1459 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118792 -384.73245 -384.73245 -187.62426 -34.831322 2.8798939 -530.92135 -384.73245 0 118800 -384.73541 -384.73541 16.41416 29.989278 22.952951 -3.6997477 -384.73541 0 118900 -384.73659 -384.73659 -6.1562729 -5.5976662 -8.1679401 -4.7032124 -384.73659 0 119000 -384.73662 -384.73662 1.206363 0.61269016 -0.94859168 3.9549906 -384.73662 0 119100 -384.73663 -384.73663 -0.13023579 -0.17603901 -0.13756209 -0.077106253 -384.73663 0 119200 -384.73663 -384.73663 -0.084453545 0.0098638777 -0.089973937 -0.17325058 -384.73663 0 119300 -384.73663 -384.73663 -0.12650445 -0.13200223 -0.076344786 -0.17116632 -384.73663 0 119376 -384.73663 -384.73663 0.0020459072 0.0068095424 0.021765569 -0.02243739 -384.73663 0 Loop time of 0.61631 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 = -384.732450797 -384.736626443 -384.736626443 Force two-norm initial, final = 0.662441 4.10009e-05 Force max component initial, final = 0.639 2.70118e-05 Final line search alpha, max atom move = 1 2.70118e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49947 | 0.49947 | 0.49947 | 0.0 | 81.04 Neigh | 0.046893 | 0.046893 | 0.046893 | 0.0 | 7.61 Comm | 0.018923 | 0.018923 | 0.018923 | 0.0 | 3.07 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.10 Other | | 0.0503 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119376 -384.78936 -384.78936 -167.88922 -59.447065 28.495816 -472.71641 -384.78936 0 119400 -384.79246 -384.79246 -11.721321 7.4501987 -27.198334 -15.415826 -384.79246 0 119500 -384.79269 -384.79269 -0.53798481 11.525158 -8.4779584 -4.6611544 -384.79269 0 119600 -384.7927 -384.7927 0.61231897 0.84081628 0.52866445 0.46747617 -384.7927 0 119700 -384.7927 -384.7927 0.10497781 -0.098411667 0.19560129 0.21774379 -384.7927 0 119800 -384.7927 -384.7927 0.13293058 -0.2411161 0.60702973 0.032878125 -384.7927 0 119900 -384.7927 -384.7927 0.10750182 0.059242235 0.094981772 0.16828145 -384.7927 0 120000 -384.7927 -384.7927 0.027462651 -0.016540673 -0.0098007463 0.10872937 -384.7927 0 120100 -384.7927 -384.7927 -0.12944465 -0.32085304 -0.08997748 0.02249658 -384.7927 0 120200 -384.7927 -384.7927 0.002955577 0.0014752903 0.0027606558 0.0046307849 -384.7927 0 120300 -384.7927 -384.7927 -1.2464721e-05 -2.713184e-05 -1.5330857e-06 -8.729238e-06 -384.7927 0 120400 -384.7927 -384.7927 -4.1964754e-07 -5.2362517e-07 -1.1578464e-07 -6.195328e-07 -384.7927 0 120500 -384.7927 -384.7927 -6.9741465e-08 -6.2450567e-08 -3.7642507e-08 -1.0913132e-07 -384.7927 0 120517 -384.7927 -384.7927 4.5538899e-09 -6.1961621e-09 -3.2260214e-09 2.3083853e-08 -384.7927 0 Loop time of 1.23958 on 1 procs for 1141 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789364525 -384.792700778 -384.792700778 Force two-norm initial, final = 0.594255 2.95654e-11 Force max component initial, final = 0.568769 2.77813e-11 Final line search alpha, max atom move = 1 2.77813e-11 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0924 | 1.0924 | 1.0924 | 0.0 | 88.12 Neigh | 0.02324 | 0.02324 | 0.02324 | 0.0 | 1.87 Comm | 0.030251 | 0.030251 | 0.030251 | 0.0 | 2.44 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.02 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.08 Other | | 0.09244 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120517 -384.8367 -384.8367 -138.19111 -91.15666 59.327801 -382.74446 -384.8367 0 120600 -384.83903 -384.83903 -17.66933 -9.2806311 -23.417552 -20.309808 -384.83903 0 120700 -384.83907 -384.83907 -0.80630981 0.19366084 -0.1095654 -2.5030249 -384.83907 0 120800 -384.83907 -384.83907 0.091611415 0.22888751 -0.16393326 0.20988 -384.83907 0 120900 -384.83907 -384.83907 0.091603777 0.36744742 -0.18398406 0.091347967 -384.83907 0 121000 -384.83907 -384.83907 -0.00023963431 -0.0022039307 0.00022529881 0.0012597289 -384.83907 0 121100 -384.83907 -384.83907 0.0010746619 0.00095081334 0.0010892564 0.001183916 -384.83907 0 121200 -384.83907 -384.83907 7.6111545e-07 1.2781783e-05 2.6383454e-06 -1.3136782e-05 -384.83907 0 121300 -384.83907 -384.83907 5.9649692e-11 -3.6330241e-09 5.3152135e-09 -1.5032403e-09 -384.83907 0 121370 -384.83907 -384.83907 1.2023446e-08 6.832808e-09 1.5829245e-08 1.3408286e-08 -384.83907 0 Loop time of 0.983075 on 1 procs for 853 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.836697416 -384.839067397 -384.839067397 Force two-norm initial, final = 0.494671 2.64265e-11 Force max component initial, final = 0.460394 1.90331e-11 Final line search alpha, max atom move = 1 1.90331e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84844 | 0.84844 | 0.84844 | 0.0 | 86.30 Neigh | 0.037171 | 0.037171 | 0.037171 | 0.0 | 3.78 Comm | 0.024834 | 0.024834 | 0.024834 | 0.0 | 2.53 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.08 Other | | 0.07167 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121370 -384.87022 -384.87022 -96.951309 -120.49857 92.733981 -263.08934 -384.87022 0 121400 -384.87117 -384.87117 -12.899795 13.42936 12.657541 -64.786286 -384.87117 0 121500 -384.87128 -384.87128 -0.48830639 -0.98738081 0.90001865 -1.377557 -384.87128 0 121600 -384.87128 -384.87128 -0.5332558 -0.13483238 -1.3012605 -0.16367454 -384.87128 0 121700 -384.87129 -384.87129 -0.61691273 -1.0222886 -0.78083734 -0.047612294 -384.87129 0 121800 -384.87129 -384.87129 -0.29697724 -0.47764533 0.031324841 -0.44461125 -384.87129 0 121900 -384.87129 -384.87129 -0.005477519 0.013439804 -0.023320709 -0.0065516525 -384.87129 0 122000 -384.87129 -384.87129 -0.011894618 -0.05260569 0.014292066 0.0026297705 -384.87129 0 122100 -384.87129 -384.87129 3.433222e-05 0.00047182936 5.7886432e-05 -0.00042671914 -384.87129 0 122200 -384.87129 -384.87129 1.9363599e-08 8.3679087e-08 1.5059276e-07 -1.7618105e-07 -384.87129 0 122271 -384.87129 -384.87129 -9.5082204e-10 1.9542969e-09 -2.7331134e-09 -2.0736496e-09 -384.87129 0 Loop time of 0.996168 on 1 procs for 901 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.870215519 -384.871286173 -384.871286173 Force two-norm initial, final = 0.375783 5.27293e-12 Force max component initial, final = 0.316399 3.28565e-12 Final line search alpha, max atom move = 1 3.28565e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84435 | 0.84435 | 0.84435 | 0.0 | 84.76 Neigh | 0.027758 | 0.027758 | 0.027758 | 0.0 | 2.79 Comm | 0.026255 | 0.026255 | 0.026255 | 0.0 | 2.64 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.09 Other | | 0.0967 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122271 -384.88674 -384.88674 -47.671399 -137.32844 124.30017 -129.98592 -384.88674 0 122300 -384.88702 -384.88702 -9.8701865 -11.626353 -3.5510936 -14.433113 -384.88702 0 122400 -384.88705 -384.88705 0.10887977 0.46004766 2.1549391 -2.2883475 -384.88705 0 122500 -384.88705 -384.88705 -0.032223998 0.00230078 -0.45714637 0.3581736 -384.88705 0 122600 -384.88705 -384.88705 -0.0014970268 -0.001801442 -0.010140722 0.0074510838 -384.88705 0 122700 -384.88705 -384.88705 5.0128957e-05 -1.6597616e-05 9.5962248e-05 7.1022238e-05 -384.88705 0 122768 -384.88705 -384.88705 -2.0317323e-08 -6.1057212e-08 6.8496885e-08 -6.8391642e-08 -384.88705 0 Loop time of 0.555455 on 1 procs for 497 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.886742525 -384.887052188 -384.887052188 Force two-norm initial, final = 0.275815 6.47218e-10 Force max component initial, final = 0.165133 1.27797e-10 Final line search alpha, max atom move = 0.5 6.38984e-11 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47175 | 0.47175 | 0.47175 | 0.0 | 84.93 Neigh | 0.023564 | 0.023564 | 0.023564 | 0.0 | 4.24 Comm | 0.015107 | 0.015107 | 0.015107 | 0.0 | 2.72 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.10 Other | | 0.04439 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122768 -384.88772 -384.88772 -2.4913319 -150.64771 148.26631 -5.0926026 -384.88772 0 122800 -384.88778 -384.88778 1.6303748 1.2785691 2.1830424 1.4295129 -384.88778 0 122900 -384.88778 -384.88778 0.49311651 0.074191984 0.91222469 0.49293285 -384.88778 0 123000 -384.88779 -384.88779 0.26787069 -0.45738682 0.54318301 0.71781588 -384.88779 0 123100 -384.88779 -384.88779 0.1023543 0.0048587381 -0.07920297 0.38140714 -384.88779 0 123200 -384.88779 -384.88779 -0.014395706 -0.020866295 -0.02627305 0.0039522259 -384.88779 0 123300 -384.88779 -384.88779 1.5119956e-05 0.0048664311 -0.0032135225 -0.0016075487 -384.88779 0 123400 -384.88779 -384.88779 -7.9843798e-06 -6.1907884e-06 -9.0644472e-06 -8.6979039e-06 -384.88779 0 123500 -384.88779 -384.88779 -1.3568357e-08 -7.8103741e-09 -1.1992215e-08 -2.0902483e-08 -384.88779 0 123551 -384.88779 -384.88779 1.0440869e-09 -8.8692866e-09 7.4761732e-09 4.5253741e-09 -384.88779 0 Loop time of 0.869455 on 1 procs for 783 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.887716306 -384.887785375 -384.887785375 Force two-norm initial, final = 0.254471 1.61953e-11 Force max component initial, final = 0.181137 1.06674e-11 Final line search alpha, max atom move = 1 1.06674e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77577 | 0.77577 | 0.77577 | 0.0 | 89.22 Neigh | 0.0042939 | 0.0042939 | 0.0042939 | 0.0 | 0.49 Comm | 0.020767 | 0.020767 | 0.020767 | 0.0 | 2.39 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.09 Other | | 0.0677 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 123551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123551 -384.87258 -384.87258 46.486296 15.988623 -3.7481453 127.21841 -384.87258 0 123600 -384.87281 -384.87281 -0.62474119 -3.7657299 -4.1910163 6.0825226 -384.87281 0 123700 -384.87281 -384.87281 0.2113574 0.45273898 0.0086685313 0.17266468 -384.87281 0 123800 -384.87281 -384.87281 0.08548097 0.077846211 0.069084552 0.10951215 -384.87281 0 123900 -384.87281 -384.87281 0.18358006 0.079672699 0.41912833 0.051939146 -384.87281 0 124000 -384.87281 -384.87281 -0.014752682 -0.013200086 -0.014943423 -0.016114536 -384.87281 0 124100 -384.87281 -384.87281 -0.00047854362 -0.00053621948 -0.00065461689 -0.00024479449 -384.87281 0 124200 -384.87281 -384.87281 -6.4974668e-06 -6.596016e-06 -6.2151414e-06 -6.681243e-06 -384.87281 0 124300 -384.87281 -384.87281 -2.3035237e-06 -2.6326753e-06 -2.7707372e-06 -1.5071588e-06 -384.87281 0 124326 -384.87281 -384.87281 4.5743422e-09 9.8902668e-09 -6.9187329e-10 4.524633e-09 -384.87281 0 Loop time of 0.80838 on 1 procs for 775 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.872580298 -384.872814649 -384.872814649 Force two-norm initial, final = 0.160044 2.58779e-11 Force max component initial, final = 0.152965 1.18928e-11 Final line search alpha, max atom move = 1 1.18928e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70699 | 0.70699 | 0.70699 | 0.0 | 87.46 Neigh | 0.013142 | 0.013142 | 0.013142 | 0.0 | 1.63 Comm | 0.020896 | 0.020896 | 0.020896 | 0.0 | 2.58 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.09 Other | | 0.06643 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 124326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124326 -384.85814 -384.85814 44.217624 -146.35074 154.74828 124.25533 -384.85814 0 124400 -384.85842 -384.85842 -0.0044734397 1.4091955 -1.7341424 0.31152657 -384.85842 0 124500 -384.85842 -384.85842 -0.65630377 -0.25630797 -0.82955884 -0.8830445 -384.85842 0 124600 -384.85842 -384.85842 -0.073431767 0.013273479 -0.17174629 -0.061822494 -384.85842 0 124700 -384.85842 -384.85842 0.0058208494 0.014018691 -0.0072038409 0.010647698 -384.85842 0 124778 -384.85842 -384.85842 3.7020062e-05 -6.9877395e-05 0.00038417459 -0.000203237 -384.85842 0 Loop time of 0.48631 on 1 procs for 452 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.858143689 -384.858423526 -384.858423526 Force two-norm initial, final = 0.299511 1.83045e-06 Force max component initial, final = 0.186078 4.61864e-07 Final line search alpha, max atom move = 1 4.61864e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41621 | 0.41621 | 0.41621 | 0.0 | 85.59 Neigh | 0.0197 | 0.0197 | 0.0197 | 0.0 | 4.05 Comm | 0.012839 | 0.012839 | 0.012839 | 0.0 | 2.64 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.10 Other | | 0.03702 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124778 -384.83559 -384.83559 70.405314 -137.79595 158.72593 190.28597 -384.83559 0 124800 -384.83609 -384.83609 -5.1659917 2.5196555 -17.567534 -0.45009618 -384.83609 0 124900 -384.83615 -384.83615 -0.56478514 -0.31041884 -0.89073358 -0.493203 -384.83615 0 125000 -384.83615 -384.83615 -0.11416316 -0.21341597 -0.22720631 0.098132805 -384.83615 0 125100 -384.83615 -384.83615 -0.23630729 0.18245986 -0.55041225 -0.34096948 -384.83615 0 125200 -384.83615 -384.83615 -0.0090424001 -0.0090516223 -0.01004982 -0.0080257576 -384.83615 0 125217 -384.83615 -384.83615 -0.037198488 -0.025404659 -0.051296944 -0.034893862 -384.83615 0 Loop time of 0.455385 on 1 procs for 439 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 = -384.835591059 -384.836147919 -384.836147919 Force two-norm initial, final = 0.346833 8.06944e-05 Force max component initial, final = 0.228824 6.16785e-05 Final line search alpha, max atom move = 1 6.16785e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38207 | 0.38207 | 0.38207 | 0.0 | 83.90 Neigh | 0.021831 | 0.021831 | 0.021831 | 0.0 | 4.79 Comm | 0.013185 | 0.013185 | 0.013185 | 0.0 | 2.90 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.10 Other | | 0.03777 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125217 -384.81017 -384.81017 80.922885 -124.67269 145.86277 221.57857 -384.81017 0 125222 -384.81027 -384.81027 -46.514237 -94.045044 -95.850476 50.35281 -384.81027 0 Loop time of 0.0238199 on 1 procs for 5 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.810165571 -384.810272438 -384.810272438 Force two-norm initial, final = 0.359988 0.185565 Force max component initial, final = 0.26648 0.115259 Final line search alpha, max atom move = 2.66268e-07 3.06899e-08 Iterations, force evaluations = 5 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019379 | 0.019379 | 0.019379 | 0.0 | 81.36 Neigh | 0.0019748 | 0.0019748 | 0.0019748 | 0.0 | 8.29 Comm | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.12 Other | | 0.001728 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4106 ave 4106 max 4106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 5 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125222 -384.78355 -384.78355 36.791401 -205.41169 36.2528 279.5331 -384.78355 0 125251 -384.78586 -384.78586 50.968064 71.750143 69.517088 11.636962 -384.78586 0 Loop time of 0.0563362 on 1 procs for 29 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 = -384.783551052 -384.785859109 -384.785859109 Force two-norm initial, final = 0.443522 0.123309 Force max component initial, final = 0.336234 0.0863328 Final line search alpha, max atom move = 4.4186e-07 3.8147e-08 Iterations, force evaluations = 29 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042638 | 0.042638 | 0.042638 | 0.0 | 75.68 Neigh | 0.0076921 | 0.0076921 | 0.0076921 | 0.0 | 13.65 Comm | 0.0018799 | 0.0018799 | 0.0018799 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.09 Other | | 0.004076 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19499 ave 19499 max 19499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19499 Ave neighs/atom = 168.095 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 : 125251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125251 -384.76312 -384.76312 123.53911 -13.357207 175.48484 208.48971 -384.76312 0 125272 -384.76382 -384.76382 144.05606 151.82558 183.27581 97.066804 -384.76382 0 Loop time of 0.0470059 on 1 procs for 21 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.763124072 -384.763823303 -384.763823303 Force two-norm initial, final = 0.337366 0.309774 Force max component initial, final = 0.250778 0.220443 Final line search alpha, max atom move = 7.52426e-08 1.65867e-08 Iterations, force evaluations = 21 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031858 | 0.031858 | 0.031858 | 0.0 | 67.77 Neigh | 0.010326 | 0.010326 | 0.010326 | 0.0 | 21.97 Comm | 0.0017962 | 0.0017962 | 0.0017962 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.08 Other | | 0.002989 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19499 ave 19499 max 19499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19499 Ave neighs/atom = 168.095 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 : 125272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125272 -384.74574 -384.74574 202.89492 92.834907 263.21719 252.63266 -384.74574 0 125300 -384.74642 -384.74642 -9.3596869 4.8913824 -7.2749888 -25.695454 -384.74642 0 125400 -384.74668 -384.74668 1.6984419 -0.048544869 2.9225886 2.2212821 -384.74668 0 125500 -384.74671 -384.74671 0.89697757 1.4173979 -0.042561928 1.3160967 -384.74671 0 125600 -384.74671 -384.74671 0.43867621 -0.39499739 0.341599 1.369427 -384.74671 0 125700 -384.74671 -384.74671 -0.11437555 0.01663135 -0.31374928 -0.046008733 -384.74671 0 125800 -384.74671 -384.74671 -0.0088369524 -0.0087008616 -0.0031586252 -0.01465137 -384.74671 0 125900 -384.74671 -384.74671 -1.4787382e-05 0.0021667082 -0.0015495905 -0.00066147983 -384.74671 0 126000 -384.74671 -384.74671 6.2309062e-06 -0.001900906 0.0011095658 0.00081003292 -384.74671 0 126100 -384.74671 -384.74671 -1.0192956e-07 -1.00259e-07 -1.0245802e-07 -1.0307166e-07 -384.74671 0 126126 -384.74671 -384.74671 9.9351344e-09 6.496515e-09 9.8237992e-09 1.3485089e-08 -384.74671 0 Loop time of 1.64606 on 1 procs for 854 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.745737632 -384.746711207 -384.746711207 Force two-norm initial, final = 0.456791 2.73129e-11 Force max component initial, final = 0.3166 1.62222e-11 Final line search alpha, max atom move = 1 1.62222e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3513 | 1.3513 | 1.3513 | 0.0 | 82.10 Neigh | 0.12891 | 0.12891 | 0.12891 | 0.0 | 7.83 Comm | 0.029674 | 0.029674 | 0.029674 | 0.0 | 1.80 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.02 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.06 Other | | 0.1349 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126126 -384.7356 -384.7356 36.663678 -34.141541 47.653133 96.479443 -384.7356 0 126200 -384.73573 -384.73573 -0.14810646 -0.6173639 0.69755758 -0.52451307 -384.73573 0 126300 -384.73573 -384.73573 0.17728479 0.13241038 -0.22623182 0.62567582 -384.73573 0 126400 -384.73573 -384.73573 0.53876284 0.31320792 0.37308565 0.92999494 -384.73573 0 126500 -384.73573 -384.73573 0.3726119 0.49061028 0.23687729 0.39034813 -384.73573 0 126600 -384.73573 -384.73573 0.002597431 -0.00061095346 0.0030262919 0.0053769547 -384.73573 0 126700 -384.73573 -384.73573 1.2786967e-05 1.7283737e-05 1.1231296e-06 1.9954035e-05 -384.73573 0 126800 -384.73573 -384.73573 2.1082165e-07 1.1534509e-06 -5.4520192e-07 2.421593e-08 -384.73573 0 126900 -384.73573 -384.73573 2.4848965e-08 9.6787053e-09 3.5455382e-08 2.9412809e-08 -384.73573 0 126942 -384.73573 -384.73573 1.7032276e-10 -4.3345384e-12 -1.626456e-09 2.1417588e-09 -384.73573 0 Loop time of 1.0469 on 1 procs for 816 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.735596694 -384.735729067 -384.735729067 Force two-norm initial, final = 0.13945 5.94438e-12 Force max component initial, final = 0.116078 2.57673e-12 Final line search alpha, max atom move = 1 2.57673e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88854 | 0.88854 | 0.88854 | 0.0 | 84.87 Neigh | 0.011352 | 0.011352 | 0.011352 | 0.0 | 1.08 Comm | 0.038951 | 0.038951 | 0.038951 | 0.0 | 3.72 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.08 Other | | 0.107 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 126942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126942 -384.73199 -384.73199 12.436594 -12.711896 16.620901 33.400778 -384.73199 0 127000 -384.73201 -384.73201 -1.4114113 -3.0176807 1.1069856 -2.323539 -384.73201 0 127100 -384.73201 -384.73201 0.75828271 0.68030679 0.089253476 1.5052879 -384.73201 0 127200 -384.73201 -384.73201 -0.12376003 -0.4789875 0.64782448 -0.54011706 -384.73201 0 127300 -384.73201 -384.73201 0.007481599 -0.0041025661 -0.2426586 0.26920597 -384.73201 0 127400 -384.73201 -384.73201 0.0028455529 -0.0021746453 -0.011954171 0.022665475 -384.73201 0 127411 -384.73201 -384.73201 -0.0023374668 -0.0016544658 -0.00084391263 -0.0045140221 -384.73201 0 Loop time of 0.478721 on 1 procs for 469 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 = -384.731991449 -384.732011722 -384.732011722 Force two-norm initial, final = 0.0490277 6.78601e-06 Force max component initial, final = 0.040188 5.43121e-06 Final line search alpha, max atom move = 1 5.43121e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41776 | 0.41776 | 0.41776 | 0.0 | 87.27 Neigh | 0.0052383 | 0.0052383 | 0.0052383 | 0.0 | 1.09 Comm | 0.013076 | 0.013076 | 0.013076 | 0.0 | 2.73 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.09 Other | | 0.0421 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127411 -384.73525 -384.73525 -10.292696 10.809124 -12.949851 -28.737361 -384.73525 0 127500 -384.73526 -384.73526 0.67346629 0.6223023 0.34277392 1.0553226 -384.73526 0 127600 -384.73526 -384.73526 -0.078081356 0.24947869 -0.20087278 -0.28284998 -384.73526 0 127700 -384.73526 -384.73526 0.34913725 0.563209 0.20292237 0.28128037 -384.73526 0 127800 -384.73526 -384.73526 -0.0025766761 0.0035787163 0.0015302628 -0.012839007 -384.73526 0 127900 -384.73526 -384.73526 0.0024268751 0.0025072459 0.0018182775 0.0029551018 -384.73526 0 128000 -384.73526 -384.73526 -0.00038624087 -0.00016854286 -0.00086313426 -0.00012704549 -384.73526 0 128100 -384.73526 -384.73526 -8.4437863e-07 1.9127548e-05 1.096004e-06 -2.2756688e-05 -384.73526 0 128200 -384.73526 -384.73526 2.6875241e-07 2.8641663e-07 2.3303774e-07 2.8680287e-07 -384.73526 0 128281 -384.73526 -384.73526 1.0267757e-08 6.8114978e-09 -1.4555343e-09 2.5447306e-08 -384.73526 0 Loop time of 0.948153 on 1 procs for 870 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.735249062 -384.735264432 -384.735264432 Force two-norm initial, final = 0.0414749 3.2186e-11 Force max component initial, final = 0.0345776 3.06193e-11 Final line search alpha, max atom move = 1 3.06193e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83357 | 0.83357 | 0.83357 | 0.0 | 87.91 Neigh | 0.0032198 | 0.0032198 | 0.0032198 | 0.0 | 0.34 Comm | 0.025573 | 0.025573 | 0.025573 | 0.0 | 2.70 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.10 Other | | 0.08468 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128281 -384.74519 -384.74519 -32.067155 33.901266 -41.821911 -88.28082 -384.74519 0 128300 -384.74529 -384.74529 5.1263812 1.7420731 -0.42443433 14.061505 -384.74529 0 128400 -384.7453 -384.7453 -0.72267547 -1.9394366 -1.7585734 1.5299836 -384.7453 0 128500 -384.74531 -384.74531 -0.083613105 -0.66191681 0.30618504 0.10489246 -384.74531 0 128600 -384.74531 -384.74531 0.52098007 0.4994254 0.73150273 0.33201207 -384.74531 0 128700 -384.74531 -384.74531 -0.0034554805 -0.003293307 -0.011259165 0.0041860306 -384.74531 0 128739 -384.74531 -384.74531 9.2028848e-06 -0.0029876666 0.00018009547 0.0028351797 -384.74531 0 Loop time of 0.639228 on 1 procs for 458 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.745192282 -384.745305582 -384.745305582 Force two-norm initial, final = 0.127693 7.40926e-06 Force max component initial, final = 0.10622 3.59436e-06 Final line search alpha, max atom move = 1 3.59436e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55998 | 0.55998 | 0.55998 | 0.0 | 87.60 Neigh | 0.0094795 | 0.0094795 | 0.0094795 | 0.0 | 1.48 Comm | 0.013676 | 0.013676 | 0.013676 | 0.0 | 2.14 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.07 Other | | 0.05552 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128739 -384.7616 -384.7616 -52.841609 54.225859 -71.06024 -141.69045 -384.7616 0 128800 -384.76189 -384.76189 -0.66258247 -0.90753655 8.1849272 -9.2651381 -384.76189 0 128900 -384.76189 -384.76189 -0.14111509 0.080168203 -0.24578617 -0.25772729 -384.76189 0 129000 -384.76189 -384.76189 -0.50739134 -0.7475945 -0.46593924 -0.30864028 -384.76189 0 129100 -384.76189 -384.76189 -0.017894519 0.10248966 -0.47830193 0.32212872 -384.76189 0 129188 -384.76189 -384.76189 0.0021025861 0.0029196553 0.0050147942 -0.0016266912 -384.76189 0 Loop time of 0.567708 on 1 procs for 449 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.761603367 -384.761893897 -384.761893897 Force two-norm initial, final = 0.20673 7.26801e-06 Force max component initial, final = 0.170475 6.03339e-06 Final line search alpha, max atom move = 1 6.03339e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47329 | 0.47329 | 0.47329 | 0.0 | 83.37 Neigh | 0.032754 | 0.032754 | 0.032754 | 0.0 | 5.77 Comm | 0.015151 | 0.015151 | 0.015151 | 0.0 | 2.67 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.09 Other | | 0.04589 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129188 -384.78269 -384.78269 -66.618446 78.110076 -95.061063 -182.90435 -384.78269 0 129200 -384.78306 -384.78306 -11.923579 15.760695 -15.070484 -36.460948 -384.78306 0 129300 -384.78318 -384.78318 1.4568938 5.4280792 -3.7491047 2.6917068 -384.78318 0 129400 -384.78318 -384.78318 -1.3350243 -0.99671175 -0.52777701 -2.4805841 -384.78318 0 129500 -384.78318 -384.78318 0.00173896 -0.0036498019 0.0009561052 0.0079105766 -384.78318 0 129600 -384.78318 -384.78318 -0.00010885617 6.6182601e-05 -4.7014214e-05 -0.0003457369 -384.78318 0 129700 -384.78318 -384.78318 -2.9726709e-09 5.6652095e-08 -5.1860932e-08 -1.3709175e-08 -384.78318 0 129766 -384.78318 -384.78318 -1.196534e-08 -1.5924678e-09 1.1172536e-08 -4.5476087e-08 -384.78318 0 Loop time of 0.685912 on 1 procs for 578 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.782692266 -384.783182414 -384.783182414 Force two-norm initial, final = 0.271767 5.67774e-11 Force max component initial, final = 0.220044 5.47152e-11 Final line search alpha, max atom move = 1 5.47152e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57595 | 0.57595 | 0.57595 | 0.0 | 83.97 Neigh | 0.018813 | 0.018813 | 0.018813 | 0.0 | 2.74 Comm | 0.018241 | 0.018241 | 0.018241 | 0.0 | 2.66 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.09 Other | | 0.07215 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129766 -384.80669 -384.80669 -74.238319 99.541708 -114.53704 -207.71962 -384.80669 0 129773 -384.80725 -384.80725 207.35392 224.22821 194.84248 202.99107 -384.80725 0 Loop time of 0.0374389 on 1 procs for 7 steps with 116 atoms 106.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.80669427 -384.807248606 -384.807248606 Force two-norm initial, final = 0.316784 0.433659 Force max component initial, final = 0.249873 0.269595 Final line search alpha, max atom move = 4.54398e-08 1.22503e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028735 | 0.028735 | 0.028735 | 0.0 | 76.75 Neigh | 0.0043743 | 0.0043743 | 0.0043743 | 0.0 | 11.68 Comm | 0.0012033 | 0.0012033 | 0.0012033 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.07 Other | | 0.003099 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 129773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129773 -384.83056 -384.83056 134.38947 340.50843 64.428156 -1.7681632 -384.83056 0 129800 -384.83211 -384.83211 3.444159 -41.950699 56.745729 -4.4625528 -384.83211 0 129900 -384.8323 -384.8323 -8.855801 -8.893474 -11.506634 -6.1672956 -384.8323 0 130000 -384.8323 -384.8323 1.6372376 1.3085113 2.2529492 1.3502524 -384.8323 0 130100 -384.8323 -384.8323 -0.15192789 0.15467325 -0.21358432 -0.39687258 -384.8323 0 130200 -384.8323 -384.8323 -0.035530555 -0.023426591 -0.054128944 -0.02903613 -384.8323 0 130300 -384.8323 -384.8323 -0.0021340165 -0.0017780941 -0.0024037934 -0.0022201619 -384.8323 0 130400 -384.8323 -384.8323 -0.00068252461 -0.00092476339 -0.00049136468 -0.00063144576 -384.8323 0 130500 -384.8323 -384.8323 -9.8644704e-07 4.528256e-06 -6.5097802e-06 -9.7781692e-07 -384.8323 0 130519 -384.8323 -384.8323 4.4078293e-07 -2.4910389e-06 -2.264129e-06 6.0775167e-06 -384.8323 0 Loop time of 1.04268 on 1 procs for 746 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.830556989 -384.832298159 -384.832298159 Force two-norm initial, final = 0.42725 1.68121e-08 Force max component initial, final = 0.409456 7.31025e-09 Final line search alpha, max atom move = 1 7.31025e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89368 | 0.89368 | 0.89368 | 0.0 | 85.71 Neigh | 0.032411 | 0.032411 | 0.032411 | 0.0 | 3.11 Comm | 0.024185 | 0.024185 | 0.024185 | 0.0 | 2.32 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.08 Other | | 0.09139 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130519 -384.85423 -384.85423 -67.835687 131.92416 -150.15669 -185.27453 -384.85423 0 130600 -384.85478 -384.85478 -0.93245757 -1.3329953 -1.6223711 0.15799368 -384.85478 0 130700 -384.85479 -384.85479 -0.14247901 -0.24191312 -0.53190212 0.34637822 -384.85479 0 130800 -384.85479 -384.85479 -0.22516421 -0.38329214 -0.30464177 0.012441277 -384.85479 0 130900 -384.85479 -384.85479 -0.052725438 -0.016443181 -0.060857793 -0.080875342 -384.85479 0 131000 -384.85479 -384.85479 -0.0018804702 0.0032783852 -0.013646281 0.0047264855 -384.85479 0 131100 -384.85479 -384.85479 8.3023582e-05 9.5457356e-05 0.00013035068 2.3262713e-05 -384.85479 0 131200 -384.85479 -384.85479 -1.7598376e-06 -1.4324871e-06 2.1684026e-06 -6.0154283e-06 -384.85479 0 131300 -384.85479 -384.85479 -5.5324584e-09 -6.4755891e-09 -3.5645531e-09 -6.5572329e-09 -384.85479 0 131310 -384.85479 -384.85479 -4.6797537e-09 3.5526659e-09 -1.5999595e-08 -1.5923319e-09 -384.85479 0 Loop time of 1.05393 on 1 procs for 791 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.854231933 -384.854789122 -384.854789122 Force two-norm initial, final = 0.33357 2.24365e-11 Force max component initial, final = 0.222824 1.92445e-11 Final line search alpha, max atom move = 1 1.92445e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91469 | 0.91469 | 0.91469 | 0.0 | 86.79 Neigh | 0.03441 | 0.03441 | 0.03441 | 0.0 | 3.26 Comm | 0.025768 | 0.025768 | 0.025768 | 0.0 | 2.44 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.08 Other | | 0.07801 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131310 -384.86989 -384.86989 -45.792025 140.82086 -149.52434 -128.6726 -384.86989 0 131400 -384.87019 -384.87019 -5.4872219 -3.7981719 -6.0813795 -6.5821143 -384.87019 0 131500 -384.87019 -384.87019 0.2959468 0.25208541 0.61717069 0.01858429 -384.87019 0 131600 -384.87019 -384.87019 0.38618562 0.67533889 0.25021485 0.23300312 -384.87019 0 131700 -384.87019 -384.87019 0.0064065507 -0.017428849 -0.26692647 0.30357497 -384.87019 0 131800 -384.87019 -384.87019 -0.017058512 -0.033768243 -0.015231878 -0.0021754142 -384.87019 0 131900 -384.87019 -384.87019 -4.5814787e-05 0.00035539371 -0.00035197958 -0.0001408585 -384.87019 0 132000 -384.87019 -384.87019 7.3179678e-10 2.8661371e-07 6.5878843e-08 -3.5029716e-07 -384.87019 0 132100 -384.87019 -384.87019 -4.9808139e-08 -3.9745282e-08 -1.8654903e-10 -1.0949259e-07 -384.87019 0 132192 -384.87019 -384.87019 1.0176609e-09 1.760413e-09 8.5626104e-10 4.363088e-10 -384.87019 0 Loop time of 1.09284 on 1 procs for 882 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.869892015 -384.870193987 -384.870193987 Force two-norm initial, final = 0.294683 2.75817e-12 Force max component initial, final = 0.179811 2.11617e-12 Final line search alpha, max atom move = 1 2.11617e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90434 | 0.90434 | 0.90434 | 0.0 | 82.75 Neigh | 0.022975 | 0.022975 | 0.022975 | 0.0 | 2.10 Comm | 0.026379 | 0.026379 | 0.026379 | 0.0 | 2.41 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.08 Other | | 0.1381 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132192 -384.8744 -384.8744 -12.063722 142.52118 -142.53529 -36.177058 -384.8744 0 132200 -384.87447 -384.87447 0.20905412 -1.4115862 -0.67369187 2.7124405 -384.87447 0 132300 -384.87448 -384.87448 -0.02772804 0.46707742 -0.26771859 -0.28254295 -384.87448 0 132400 -384.87448 -384.87448 0.23728855 0.44533964 0.059322179 0.20720385 -384.87448 0 132500 -384.87448 -384.87448 0.064953257 0.063216049 0.036752999 0.094890724 -384.87448 0 132600 -384.87448 -384.87448 0.00023143847 -0.00069327581 -0.00071489751 0.0021024887 -384.87448 0 132656 -384.87448 -384.87448 -0.0043400984 -0.0029840394 -0.0077277807 -0.0023084753 -384.87448 0 Loop time of 0.722469 on 1 procs for 464 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.874395453 -384.874477839 -384.874477839 Force two-norm initial, final = 0.246767 1.03646e-05 Force max component initial, final = 0.171396 9.29485e-06 Final line search alpha, max atom move = 1 9.29485e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62589 | 0.62589 | 0.62589 | 0.0 | 86.63 Neigh | 0.0068958 | 0.0068958 | 0.0068958 | 0.0 | 0.95 Comm | 0.01449 | 0.01449 | 0.01449 | 0.0 | 2.01 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.07 Other | | 0.07453 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19442 ave 19442 max 19442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19442 Ave neighs/atom = 167.603 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132656 -384.86453 -384.86453 30.535733 132.76438 -125.14794 83.99076 -384.86453 0 132700 -384.86468 -384.86468 -1.6907463 -2.3688374 -3.5574691 0.85406765 -384.86468 0 132800 -384.86469 -384.86469 -0.37481555 -0.14015424 -0.42575924 -0.55853317 -384.86469 0 132900 -384.86469 -384.86469 0.27694967 0.23264134 -0.52622753 1.1244352 -384.86469 0 133000 -384.86469 -384.86469 0.032261763 0.21300206 0.041958217 -0.15817499 -384.86469 0 133100 -384.86469 -384.86469 -0.032944543 -0.037510535 -0.031341368 -0.029981726 -384.86469 0 133200 -384.86469 -384.86469 -0.0019530826 -0.001070786 -0.0022012301 -0.0025872316 -384.86469 0 133300 -384.86469 -384.86469 -3.661025e-05 -3.9220014e-05 -2.6077583e-05 -4.4533154e-05 -384.86469 0 133400 -384.86469 -384.86469 6.6292689e-08 9.9491239e-08 1.7033358e-08 8.2353472e-08 -384.86469 0 133468 -384.86469 -384.86469 -1.3404059e-10 1.6199016e-10 1.2319875e-09 -1.7960994e-09 -384.86469 0 Loop time of 0.982147 on 1 procs for 812 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.864530457 -384.864689435 -384.864689435 Force two-norm initial, final = 0.243516 4.30826e-12 Force max component initial, final = 0.159644 2.15963e-12 Final line search alpha, max atom move = 1 2.15963e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84278 | 0.84278 | 0.84278 | 0.0 | 85.81 Neigh | 0.011455 | 0.011455 | 0.011455 | 0.0 | 1.17 Comm | 0.048686 | 0.048686 | 0.048686 | 0.0 | 4.96 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.09 Other | | 0.07816 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 133468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133468 -384.83801 -384.83801 81.442967 118.78009 -98.678204 224.22701 -384.83801 0 133500 -384.8387 -384.8387 9.9233769 21.959296 -4.8838885 12.694723 -384.8387 0 133600 -384.83876 -384.83876 -0.56899326 3.255636 0.65729252 -5.6199083 -384.83876 0 133700 -384.83876 -384.83876 0.024730363 -0.024719012 0.05911121 0.039798892 -384.83876 0 133800 -384.83876 -384.83876 0.19229026 0.17075237 0.037588398 0.36853 -384.83876 0 133900 -384.83876 -384.83876 0.0068299811 0.0053726812 0.0065584529 0.0085588093 -384.83876 0 134000 -384.83876 -384.83876 1.4466761e-06 -1.7448828e-06 -5.5271194e-07 6.6376232e-06 -384.83876 0 134100 -384.83876 -384.83876 1.8611717e-07 2.0336164e-07 1.2540664e-07 2.2958323e-07 -384.83876 0 134119 -384.83876 -384.83876 6.046449e-10 2.9356038e-10 1.5313926e-09 -1.1018259e-11 -384.83876 0 Loop time of 0.8175 on 1 procs for 651 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.838009773 -384.838764869 -384.838764869 Force two-norm initial, final = 0.336204 6.13923e-12 Force max component initial, final = 0.269635 1.84215e-12 Final line search alpha, max atom move = 1 1.84215e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69617 | 0.69617 | 0.69617 | 0.0 | 85.16 Neigh | 0.041193 | 0.041193 | 0.041193 | 0.0 | 5.04 Comm | 0.019857 | 0.019857 | 0.019857 | 0.0 | 2.43 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.08 Other | | 0.0595 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134119 -384.79613 -384.79613 130.43405 93.895252 -67.400109 364.80699 -384.79613 0 134200 -384.79794 -384.79794 -1.8375834 -10.659082 2.2980809 2.8482506 -384.79794 0 134300 -384.79797 -384.79797 -0.039199692 0.77176287 -0.74850952 -0.14085242 -384.79797 0 134400 -384.79797 -384.79797 0.016062151 0.089769528 -0.15236332 0.11078025 -384.79797 0 134500 -384.79797 -384.79797 -0.169737 -0.060935044 0.029848936 -0.47812488 -384.79797 0 134600 -384.79797 -384.79797 -0.0018742383 -0.0032746293 -0.003876457 0.0015283714 -384.79797 0 134700 -384.79797 -384.79797 -5.5459823e-05 -0.00078751088 -0.00022078242 0.00084191383 -384.79797 0 134800 -384.79797 -384.79797 -6.3476163e-08 -7.4734614e-07 3.5452049e-07 2.0239716e-07 -384.79797 0 134900 -384.79797 -384.79797 -2.8094929e-07 -2.2505802e-07 -3.0019171e-07 -3.1759814e-07 -384.79797 0 134997 -384.79797 -384.79797 -2.2664275e-09 -1.7487389e-09 -2.5393044e-09 -2.5112391e-09 -384.79797 0 Loop time of 1.43063 on 1 procs for 878 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.7961258 -384.797965601 -384.797965601 Force two-norm initial, final = 0.476015 5.00592e-12 Force max component initial, final = 0.438731 3.05497e-12 Final line search alpha, max atom move = 1 3.05497e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2532 | 1.2532 | 1.2532 | 0.0 | 87.60 Neigh | 0.027364 | 0.027364 | 0.027364 | 0.0 | 1.91 Comm | 0.025913 | 0.025913 | 0.025913 | 0.0 | 1.81 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.06 Other | | 0.1231 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134997 -384.74285 -384.74285 169.7649 61.529143 -35.466511 483.23205 -384.74285 0 135000 -384.74311 -384.74311 183.81073 152.07356 156.05293 243.30569 -384.74311 0 135100 -384.7459 -384.7459 24.641771 17.018817 13.159996 43.746499 -384.7459 0 135200 -384.74595 -384.74595 -0.78695216 0.96601621 -2.2253281 -1.1015446 -384.74595 0 135300 -384.74595 -384.74595 0.7211504 1.6848612 1.0449705 -0.56638048 -384.74595 0 135400 -384.74595 -384.74595 0.068880715 0.090856303 0.079446862 0.036338979 -384.74595 0 135500 -384.74595 -384.74595 0.0014870342 0.0017099617 -0.0010244445 0.0037755856 -384.74595 0 135600 -384.74595 -384.74595 0.00027890668 -0.00020594006 0.0011099308 -6.7270702e-05 -384.74595 0 135700 -384.74595 -384.74595 0.00014051326 -4.0587742e-05 4.3833423e-05 0.00041829409 -384.74595 0 135800 -384.74595 -384.74595 -7.0227923e-09 -2.5938779e-09 2.4697948e-09 -2.0944294e-08 -384.74595 0 135864 -384.74595 -384.74595 -8.8488353e-09 -3.292694e-08 -8.1609193e-09 1.4541354e-08 -384.74595 0 Loop time of 0.912439 on 1 procs for 867 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 = -384.742854221 -384.745952506 -384.745952506 Force two-norm initial, final = 0.608641 4.48622e-11 Force max component initial, final = 0.581257 3.96206e-11 Final line search alpha, max atom move = 1 3.96206e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77446 | 0.77446 | 0.77446 | 0.0 | 84.88 Neigh | 0.037713 | 0.037713 | 0.037713 | 0.0 | 4.13 Comm | 0.025596 | 0.025596 | 0.025596 | 0.0 | 2.81 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.09 Other | | 0.07363 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135864 -384.68237 -384.68237 199.09816 35.977638 -7.1080127 568.42485 -384.68237 0 135900 -384.68622 -384.68622 4.5404445 35.36141 37.18641 -58.926486 -384.68622 0 136000 -384.6865 -384.6865 4.6010031 -12.542365 5.1407231 21.204651 -384.6865 0 136100 -384.68651 -384.68651 -0.17955397 -0.24848704 -0.15510154 -0.13507335 -384.68651 0 136200 -384.68652 -384.68652 -0.0049223162 -0.0038363134 -0.0070842315 -0.0038464035 -384.68652 0 136300 -384.68652 -384.68652 -0.00010443238 -0.00010155027 -9.6986077e-05 -0.00011476079 -384.68652 0 136331 -384.68652 -384.68652 2.1206454e-05 1.5562508e-05 2.5677817e-05 2.2379035e-05 -384.68652 0 Loop time of 0.561607 on 1 procs for 467 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.682365097 -384.686515004 -384.686515004 Force two-norm initial, final = 0.709743 4.87173e-08 Force max component initial, final = 0.683896 3.09051e-08 Final line search alpha, max atom move = 1 3.09051e-08 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46652 | 0.46652 | 0.46652 | 0.0 | 83.07 Neigh | 0.041505 | 0.041505 | 0.041505 | 0.0 | 7.39 Comm | 0.014903 | 0.014903 | 0.014903 | 0.0 | 2.65 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.08 Other | | 0.03814 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 99 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136331 -384.61957 -384.61957 213.78851 12.7041 15.092755 613.56869 -384.61957 0 136400 -384.62417 -384.62417 -9.9655709 -12.915437 -10.26828 -6.7129959 -384.62417 0 136500 -384.62427 -384.62427 0.21010567 0.26768713 -1.0169466 1.3795765 -384.62427 0 136600 -384.62428 -384.62428 -1.9599623 -1.7442922 -1.8211734 -2.3144212 -384.62428 0 136700 -384.62428 -384.62428 -0.0048036373 -0.0037160085 -0.0068202342 -0.0038746691 -384.62428 0 136800 -384.62428 -384.62428 1.5425352e-05 -6.76013e-05 0.00022334556 -0.00010946821 -384.62428 0 136900 -384.62428 -384.62428 -6.3745706e-07 -1.5362498e-05 1.4266273e-05 -8.1614596e-07 -384.62428 0 137000 -384.62428 -384.62428 3.8639217e-07 3.9268088e-07 4.2616729e-07 3.4032832e-07 -384.62428 0 137004 -384.62428 -384.62428 -2.3505021e-07 -2.9861842e-07 -1.5702247e-07 -2.4950974e-07 -384.62428 0 Loop time of 0.78061 on 1 procs for 673 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.61956543 -384.624275686 -384.624275686 Force two-norm initial, final = 0.764474 6.64761e-10 Force max component initial, final = 0.738429 3.59585e-10 Final line search alpha, max atom move = 1 3.59585e-10 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66025 | 0.66025 | 0.66025 | 0.0 | 84.58 Neigh | 0.040451 | 0.040451 | 0.040451 | 0.0 | 5.18 Comm | 0.020987 | 0.020987 | 0.020987 | 0.0 | 2.69 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.09 Other | | 0.05812 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 83 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137004 -384.55829 -384.55829 215.48176 -4.7349348 30.314885 620.86534 -384.55829 0 137100 -384.56295 -384.56295 25.245152 25.764785 39.401159 10.569513 -384.56295 0 137200 -384.56302 -384.56302 -0.084676324 -0.38171106 0.1575583 -0.029876206 -384.56302 0 137300 -384.56302 -384.56302 0.010504031 0.12543962 -0.057597657 -0.036329872 -384.56302 0 137400 -384.56302 -384.56302 0.3546404 0.027291914 0.75101618 0.28561311 -384.56302 0 137500 -384.56302 -384.56302 0.16417498 0.287455 0.041174617 0.16389533 -384.56302 0 137600 -384.56302 -384.56302 0.017901734 0.0079241655 0.021849161 0.023931874 -384.56302 0 137700 -384.56302 -384.56302 0.21117519 0.064310109 0.32947819 0.23973727 -384.56302 0 137759 -384.56302 -384.56302 0.03386844 0.021145684 0.040509701 0.039949934 -384.56302 0 Loop time of 0.955026 on 1 procs for 755 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.558288512 -384.563016997 -384.563016997 Force two-norm initial, final = 0.773566 7.32808e-05 Force max component initial, final = 0.747458 4.87861e-05 Final line search alpha, max atom move = 1 4.87861e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77429 | 0.77429 | 0.77429 | 0.0 | 81.08 Neigh | 0.045781 | 0.045781 | 0.045781 | 0.0 | 4.79 Comm | 0.043363 | 0.043363 | 0.043363 | 0.0 | 4.54 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.08 Other | | 0.0907 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 96 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137759 -384.50123 -384.50123 206.62839 -16.054932 39.093355 596.84674 -384.50123 0 137800 -384.50529 -384.50529 40.855001 47.578316 -27.710495 102.69718 -384.50529 0 137900 -384.50554 -384.50554 -1.0663116 -1.742675 -4.3973601 2.9411002 -384.50554 0 138000 -384.50554 -384.50554 -0.032801909 -0.38673419 -0.35426159 0.64259005 -384.50554 0 138100 -384.50554 -384.50554 -0.35019195 -0.18237106 -0.55525928 -0.31294552 -384.50554 0 138200 -384.50554 -384.50554 -0.0017414909 0.012150619 -0.011870505 -0.005504587 -384.50554 0 138300 -384.50554 -384.50554 -4.7489706e-06 1.9539825e-06 1.6818495e-06 -1.7882744e-05 -384.50554 0 138400 -384.50554 -384.50554 -3.3354153e-07 1.9296735e-08 3.2477061e-06 -4.2676274e-06 -384.50554 0 138473 -384.50554 -384.50554 -2.8227262e-08 -2.6437702e-08 -3.1620968e-08 -2.6623117e-08 -384.50554 0 Loop time of 0.850729 on 1 procs for 714 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.501229161 -384.505539936 -384.505539936 Force two-norm initial, final = 0.744084 6.30159e-11 Force max component initial, final = 0.718795 3.80942e-11 Final line search alpha, max atom move = 1 3.80942e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70533 | 0.70533 | 0.70533 | 0.0 | 82.91 Neigh | 0.048943 | 0.048943 | 0.048943 | 0.0 | 5.75 Comm | 0.021585 | 0.021585 | 0.021585 | 0.0 | 2.54 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.08 Other | | 0.07402 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138473 -384.45007 -384.45007 189.912 -22.043521 42.434067 549.34545 -384.45007 0 138500 -384.45333 -384.45333 2.935247 -6.9889344 -0.90247707 16.697153 -384.45333 0 138600 -384.45369 -384.45369 -6.7599505 -7.5027187 -9.4134808 -3.363652 -384.45369 0 138700 -384.45369 -384.45369 0.63002622 0.58169165 0.04855228 1.2598347 -384.45369 0 138800 -384.45369 -384.45369 0.48727284 0.52206428 0.1897295 0.75002476 -384.45369 0 138900 -384.45369 -384.45369 -0.088247517 0.0020611561 -0.3772216 0.11041789 -384.45369 0 139000 -384.45369 -384.45369 -0.16176669 -0.16738414 -0.1895314 -0.12838452 -384.45369 0 139100 -384.45369 -384.45369 -0.021121107 -0.017914423 0.0013449125 -0.04679381 -384.45369 0 139200 -384.45369 -384.45369 -0.060312904 -0.11901706 -0.21523469 0.15331304 -384.45369 0 139300 -384.45369 -384.45369 2.0382567e-05 -0.00083483515 -0.00013809803 0.0010340809 -384.45369 0 139400 -384.45369 -384.45369 -1.2782125e-05 -6.6852468e-05 2.1390482e-05 7.115611e-06 -384.45369 0 139500 -384.45369 -384.45369 1.5239412e-07 2.434701e-07 -2.8733142e-08 2.424454e-07 -384.45369 0 139600 -384.45369 -384.45369 2.1306138e-08 2.904052e-08 2.9912248e-08 4.9656471e-09 -384.45369 0 139648 -384.45369 -384.45369 3.8541843e-09 -2.3525819e-09 7.8388224e-09 6.0763123e-09 -384.45369 0 Loop time of 1.52503 on 1 procs for 1175 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.450069765 -384.453694846 -384.453694846 Force two-norm initial, final = 0.685327 1.28987e-11 Force max component initial, final = 0.661821 9.44665e-12 Final line search alpha, max atom move = 1 9.44665e-12 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3336 | 1.3336 | 1.3336 | 0.0 | 87.45 Neigh | 0.033794 | 0.033794 | 0.033794 | 0.0 | 2.22 Comm | 0.034439 | 0.034439 | 0.034439 | 0.0 | 2.26 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.02 Modify | 0.001147 | 0.001147 | 0.001147 | 0.0 | 0.08 Other | | 0.1218 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139648 -384.40612 -384.40612 166.41882 -27.014082 41.04824 485.2223 -384.40612 0 139700 -384.40882 -384.40882 14.328168 12.652814 16.837146 13.494543 -384.40882 0 139800 -384.40894 -384.40894 -0.162996 -0.2326523 0.14772074 -0.40405644 -384.40894 0 139900 -384.40894 -384.40894 -0.23619746 -0.17424257 -0.26260164 -0.27174816 -384.40894 0 140000 -384.40894 -384.40894 -0.064832629 0.76616291 0.12216183 -1.0828226 -384.40894 0 140100 -384.40894 -384.40894 0.17694652 0.19818687 0.17421351 0.15843918 -384.40894 0 140200 -384.40894 -384.40894 2.2152578e-05 -8.1468297e-05 -3.350125e-05 0.00018142728 -384.40894 0 140270 -384.40894 -384.40894 1.4935332e-05 5.1984327e-05 8.7888134e-06 -1.5967145e-05 -384.40894 0 Loop time of 0.790374 on 1 procs for 622 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.406123237 -384.408944074 -384.408944074 Force two-norm initial, final = 0.60581 9.73457e-08 Force max component initial, final = 0.584766 6.26776e-08 Final line search alpha, max atom move = 1 6.26776e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65258 | 0.65258 | 0.65258 | 0.0 | 82.57 Neigh | 0.03741 | 0.03741 | 0.03741 | 0.0 | 4.73 Comm | 0.041175 | 0.041175 | 0.041175 | 0.0 | 5.21 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.08 Other | | 0.05843 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140270 -384.36912 -384.36912 142.39302 -23.035279 37.935712 412.27862 -384.36912 0 140300 -384.37101 -384.37101 -2.9411696 -7.1044679 1.7190818 -3.4381228 -384.37101 0 140400 -384.37116 -384.37116 -0.035265615 1.2064986 -0.77136493 -0.54093053 -384.37116 0 140500 -384.37116 -384.37116 -0.045100524 0.14997695 -0.4990991 0.21382058 -384.37116 0 140600 -384.37116 -384.37116 -0.0018783112 0.0021629848 -0.00397144 -0.0038264785 -384.37116 0 140700 -384.37116 -384.37116 -0.00019129644 -0.0011912584 -0.00086775753 0.0014851267 -384.37116 0 140800 -384.37116 -384.37116 -5.9769522e-07 -6.7250501e-07 -9.9748453e-07 -1.2309613e-07 -384.37116 0 140900 -384.37116 -384.37116 -2.0993247e-08 -9.6291991e-09 -5.0118093e-08 -3.2324494e-09 -384.37116 0 140982 -384.37116 -384.37116 -1.0228049e-08 -1.1210759e-08 -6.6294143e-09 -1.2843974e-08 -384.37116 0 Loop time of 0.913794 on 1 procs for 712 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.369122436 -384.371162729 -384.371162729 Force two-norm initial, final = 0.514878 2.23664e-11 Force max component initial, final = 0.49701 1.54823e-11 Final line search alpha, max atom move = 1 1.54823e-11 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76996 | 0.76996 | 0.76996 | 0.0 | 84.26 Neigh | 0.038255 | 0.038255 | 0.038255 | 0.0 | 4.19 Comm | 0.035963 | 0.035963 | 0.035963 | 0.0 | 3.94 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.08 Other | | 0.0687 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19515 ave 19515 max 19515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19515 Ave neighs/atom = 168.233 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140982 -384.34006 -384.34006 113.08896 -22.325661 31.190861 330.40167 -384.34006 0 140988 -384.34069 -384.34069 63.62259 -81.110844 -229.19187 501.17048 -384.34069 0 Loop time of 0.032614 on 1 procs for 6 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 = -384.340060518 -384.340692393 -384.340692393 Force two-norm initial, final = 0.412991 0.672833 Force max component initial, final = 0.398414 0.604607 Final line search alpha, max atom move = 1.98111e-08 1.19779e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024528 | 0.024528 | 0.024528 | 0.0 | 75.21 Neigh | 0.0044768 | 0.0044768 | 0.0044768 | 0.0 | 13.73 Comm | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.08 Other | | 0.002423 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19515 ave 19515 max 19515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19515 Ave neighs/atom = 168.233 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140988 -384.31665 -384.31665 151.31898 -100.82092 -204.60158 759.37942 -384.31665 0 140992 -384.31719 -384.31719 82.450091 79.774604 79.851655 87.724015 -384.31719 0 Loop time of 0.027087 on 1 procs for 4 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.316648109 -384.3171882 -384.3171882 Force two-norm initial, final = 0.961964 0.198729 Force max component initial, final = 0.915793 0.105707 Final line search alpha, max atom move = 2.34523e-07 2.47907e-08 Iterations, force evaluations = 4 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021912 | 0.021912 | 0.021912 | 0.0 | 80.89 Neigh | 0.0021701 | 0.0021701 | 0.0021701 | 0.0 | 8.01 Comm | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.09 Other | | 0.002147 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140992 -384.30004 -384.30004 144.99447 66.754864 97.884565 270.34397 -384.30004 0 141000 -384.30228 -384.30228 -66.912762 4.9656638 -2.9621737 -202.74178 -384.30228 0 141100 -384.30404 -384.30404 5.0146777 2.8408879 8.542152 3.6609932 -384.30404 0 141200 -384.30405 -384.30405 -1.1003374 -1.5483696 -0.10773672 -1.6449059 -384.30405 0 141300 -384.30405 -384.30405 0.12328263 0.31555947 -0.10718087 0.16146929 -384.30405 0 141400 -384.30405 -384.30405 -0.63885701 -0.799275 -0.26290767 -0.85438836 -384.30405 0 141500 -384.30405 -384.30405 -0.054046703 -0.031424991 -0.070151739 -0.060563378 -384.30405 0 141600 -384.30405 -384.30405 -0.056032865 0.0017979582 0.034311443 -0.204208 -384.30405 0 141700 -384.30405 -384.30405 -0.1545773 -0.1954818 -0.11165025 -0.15659986 -384.30405 0 141800 -384.30405 -384.30405 -0.00078311948 -0.0021318742 -0.002855587 0.0026381027 -384.30405 0 141895 -384.30405 -384.30405 -3.5108225e-08 1.6023631e-06 1.6611443e-06 -3.3688321e-06 -384.30405 0 Loop time of 1.11555 on 1 procs for 903 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.300037442 -384.304051146 -384.304051146 Force two-norm initial, final = 0.387114 8.07102e-09 Force max component initial, final = 0.326058 4.06402e-09 Final line search alpha, max atom move = 1 4.06402e-09 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95084 | 0.95084 | 0.95084 | 0.0 | 85.24 Neigh | 0.036797 | 0.036797 | 0.036797 | 0.0 | 3.30 Comm | 0.028745 | 0.028745 | 0.028745 | 0.0 | 2.58 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.08 Other | | 0.09805 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141895 -384.29588 -384.29588 30.942842 -3.7944202 8.9947745 87.628171 -384.29588 0 141900 -384.29593 -384.29593 23.629035 -19.487368 -53.634516 144.00899 -384.29593 0 142000 -384.29598 -384.29598 2.4822992 3.0189352 -0.51156576 4.9395283 -384.29598 0 142100 -384.29598 -384.29598 0.5305699 0.062563697 1.1397379 0.38940816 -384.29598 0 142200 -384.29598 -384.29598 0.41875581 0.9136008 -0.21558785 0.55825448 -384.29598 0 142300 -384.29598 -384.29598 -0.10238706 -0.11617767 -0.10478645 -0.086197061 -384.29598 0 142400 -384.29598 -384.29598 -0.098918649 -0.15121822 -0.077469122 -0.068068608 -384.29598 0 142500 -384.29598 -384.29598 -0.054623312 0.011556346 -0.074445502 -0.10098078 -384.29598 0 142600 -384.29598 -384.29598 -0.020967561 -0.02278024 -0.019264715 -0.020857727 -384.29598 0 142700 -384.29598 -384.29598 -5.7574707e-05 -4.3277281e-05 -6.4225127e-05 -6.5221711e-05 -384.29598 0 142800 -384.29598 -384.29598 1.3867802e-06 7.9327481e-07 1.2920909e-06 2.074975e-06 -384.29598 0 142900 -384.29598 -384.29598 2.4350562e-08 -3.9625647e-08 -6.794161e-09 1.1947149e-07 -384.29598 0 142968 -384.29598 -384.29598 -5.4738509e-09 -8.6709296e-09 -4.6463538e-09 -3.1042693e-09 -384.29598 0 Loop time of 1.56614 on 1 procs for 1073 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.295881797 -384.295979883 -384.295979883 Force two-norm initial, final = 0.109456 1.29934e-11 Force max component initial, final = 0.10572 1.0462e-11 Final line search alpha, max atom move = 1 1.0462e-11 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3671 | 1.3671 | 1.3671 | 0.0 | 87.29 Neigh | 0.012169 | 0.012169 | 0.012169 | 0.0 | 0.78 Comm | 0.031085 | 0.031085 | 0.031085 | 0.0 | 1.98 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.02 Modify | 0.001127 | 0.001127 | 0.001127 | 0.0 | 0.07 Other | | 0.1544 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 142968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142968 -384.2953 -384.2953 2.6786566 1.4657693 0.56005753 6.0101431 -384.2953 0 143000 -384.2953 -384.2953 -0.18194244 -0.61900968 0.40081335 -0.327631 -384.2953 0 143100 -384.2953 -384.2953 1.0258991 0.79619044 1.3386665 0.94284025 -384.2953 0 143200 -384.2953 -384.2953 0.1138912 0.070023353 0.13611829 0.13553196 -384.2953 0 143300 -384.2953 -384.2953 0.42395549 0.58418512 0.28429274 0.4033886 -384.2953 0 143400 -384.2953 -384.2953 -9.6088129e-05 -0.00033817556 0.0021526139 -0.0021027028 -384.2953 0 143500 -384.2953 -384.2953 5.2742488e-06 -3.9396355e-05 2.4955286e-05 3.0263815e-05 -384.2953 0 143600 -384.2953 -384.2953 1.4754209e-08 2.041324e-08 2.5840736e-07 -2.3455797e-07 -384.2953 0 143635 -384.2953 -384.2953 -2.4755332e-09 -3.8578202e-09 -2.5427108e-09 -1.0260687e-09 -384.2953 0 Loop time of 0.738827 on 1 procs for 667 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 = -384.295295613 -384.295303226 -384.295303226 Force two-norm initial, final = 0.0102227 6.26911e-12 Force max component initial, final = 0.00725148 4.65464e-12 Final line search alpha, max atom move = 1 4.65464e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66157 | 0.66157 | 0.66157 | 0.0 | 89.54 Neigh | 0.0018229 | 0.0018229 | 0.0018229 | 0.0 | 0.25 Comm | 0.017702 | 0.017702 | 0.017702 | 0.0 | 2.40 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.09 Other | | 0.05688 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 143635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143635 -384.30232 -384.30232 -26.67371 5.5932342 -8.8256817 -76.788681 -384.30232 0 143700 -384.3024 -384.3024 1.7091638 -0.99397399 2.457238 3.6642274 -384.3024 0 143800 -384.3024 -384.3024 0.094923951 0.078383921 0.073385642 0.13300229 -384.3024 0 143900 -384.3024 -384.3024 0.010454031 0.011486909 0.0025269186 0.017348266 -384.3024 0 144000 -384.3024 -384.3024 0.00015649213 0.002482558 -0.0024198061 0.00040672452 -384.3024 0 144100 -384.3024 -384.3024 -1.084141e-08 -2.0634295e-07 2.8069904e-07 -1.0688032e-07 -384.3024 0 144166 -384.3024 -384.3024 6.3171502e-09 1.3438728e-08 -1.0169991e-08 1.5682714e-08 -384.3024 0 Loop time of 0.579672 on 1 procs for 531 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.302323651 -384.302404598 -384.302404598 Force two-norm initial, final = 0.0963206 2.85093e-11 Force max component initial, final = 0.0926491 1.89222e-11 Final line search alpha, max atom move = 1 1.89222e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50953 | 0.50953 | 0.50953 | 0.0 | 87.90 Neigh | 0.0064793 | 0.0064793 | 0.0064793 | 0.0 | 1.12 Comm | 0.014999 | 0.014999 | 0.014999 | 0.0 | 2.59 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.09 Other | | 0.04802 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144166 -384.31665 -384.31665 -53.969959 10.185814 -16.912493 -155.1832 -384.31665 0 144200 -384.31693 -384.31693 2.7999248 -6.6182188 0.035297236 14.982696 -384.31693 0 144300 -384.31696 -384.31696 -0.077007756 -0.27281181 0.15282293 -0.11103438 -384.31696 0 144400 -384.31696 -384.31696 0.065506252 -0.21803552 0.26747966 0.14707462 -384.31696 0 144500 -384.31696 -384.31696 0.17307414 0.11119857 0.24602321 0.16200062 -384.31696 0 144599 -384.31696 -384.31696 -0.022452434 0.0036908436 -0.031254248 -0.039793898 -384.31696 0 Loop time of 0.569101 on 1 procs for 433 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.316646935 -384.31696136 -384.31696136 Force two-norm initial, final = 0.194117 8.49754e-05 Force max component initial, final = 0.187225 4.80118e-05 Final line search alpha, max atom move = 1 4.80118e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48401 | 0.48401 | 0.48401 | 0.0 | 85.05 Neigh | 0.035103 | 0.035103 | 0.035103 | 0.0 | 6.17 Comm | 0.012973 | 0.012973 | 0.012973 | 0.0 | 2.28 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.07 Other | | 0.03652 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144599 -384.33815 -384.33815 -79.743635 14.731686 -23.241391 -230.7212 -384.33815 0 144600 -384.33818 -384.33818 68.743121 113.89859 91.300665 1.0301035 -384.33818 0 144700 -384.33884 -384.33884 0.14383616 0.088641794 0.39431314 -0.051446468 -384.33884 0 144800 -384.33885 -384.33885 -0.62002098 -0.63714283 -0.75692254 -0.46599758 -384.33885 0 144900 -384.33885 -384.33885 -0.18594031 -0.27830839 -0.59056891 0.31105637 -384.33885 0 145000 -384.33885 -384.33885 0.092154918 -0.0017378717 0.025753484 0.25244914 -384.33885 0 145100 -384.33885 -384.33885 0.15019111 0.11621594 0.15596146 0.17839592 -384.33885 0 145200 -384.33885 -384.33885 0.013059691 -0.0058369122 -0.044520878 0.089536863 -384.33885 0 145300 -384.33885 -384.33885 0.0091646488 -0.033354492 0.053041279 0.0078071593 -384.33885 0 145400 -384.33885 -384.33885 0.00014916583 0.0010109191 0.002149392 -0.0027128136 -384.33885 0 145500 -384.33885 -384.33885 0.0026419348 0.0077812064 0.0048567343 -0.0047121361 -384.33885 0 145600 -384.33885 -384.33885 2.2502744e-05 -0.00025286675 1.7252185e-06 0.00031864976 -384.33885 0 145668 -384.33885 -384.33885 0.00023583074 0.00024654027 0.00022534249 0.00023560947 -384.33885 0 Loop time of 1.14867 on 1 procs for 1069 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.338148972 -384.338846429 -384.338846429 Force two-norm initial, final = 0.288291 4.93359e-07 Force max component initial, final = 0.278328 2.97343e-07 Final line search alpha, max atom move = 1 2.97343e-07 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98583 | 0.98583 | 0.98583 | 0.0 | 85.82 Neigh | 0.014806 | 0.014806 | 0.014806 | 0.0 | 1.29 Comm | 0.029209 | 0.029209 | 0.029209 | 0.0 | 2.54 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.09 Other | | 0.1175 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 145668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145668 -384.36706 -384.36706 -105.09102 17.764225 -29.86242 -303.17486 -384.36706 0 145700 -384.3682 -384.3682 5.554376 5.9179353 4.9109344 5.8342581 -384.3682 0 145800 -384.36828 -384.36828 0.96038352 6.5657854 -2.6331648 -1.0514701 -384.36828 0 145900 -384.36828 -384.36828 -0.63260981 -0.593362 0.1487504 -1.4532178 -384.36828 0 146000 -384.36828 -384.36828 0.11076368 0.12240983 0.078106878 0.13177433 -384.36828 0 146093 -384.36828 -384.36828 -0.00015908221 0.0016721597 0.0024657278 -0.0046151341 -384.36828 0 Loop time of 0.426291 on 1 procs for 425 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.367061635 -384.368280714 -384.368280714 Force two-norm initial, final = 0.378677 6.75062e-06 Force max component initial, final = 0.365671 5.56684e-06 Final line search alpha, max atom move = 1 5.56684e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36191 | 0.36191 | 0.36191 | 0.0 | 84.90 Neigh | 0.018445 | 0.018445 | 0.018445 | 0.0 | 4.33 Comm | 0.011978 | 0.011978 | 0.011978 | 0.0 | 2.81 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.09 Other | | 0.03351 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146093 -384.40352 -384.40352 -129.53961 18.489247 -35.552972 -371.55511 -384.40352 0 146100 -384.40475 -384.40475 -32.165055 -25.750657 -13.979529 -56.764981 -384.40475 0 146200 -384.40537 -384.40537 1.83777 0.44074657 10.678054 -5.6054904 -384.40537 0 146300 -384.40538 -384.40538 0.71691216 0.81833518 0.23428806 1.0981132 -384.40538 0 146400 -384.40538 -384.40538 0.030059462 0.0043315768 0.07619951 0.0096473004 -384.40538 0 146500 -384.40538 -384.40538 0.0003729165 0.004976432 0.0025210333 -0.0063787158 -384.40538 0 146600 -384.40538 -384.40538 1.0174661e-05 -3.706911e-05 4.5822172e-05 2.1770921e-05 -384.40538 0 146700 -384.40538 -384.40538 -2.9286587e-09 1.7416351e-07 -2.7467257e-07 9.1723075e-08 -384.40538 0 146788 -384.40538 -384.40538 6.6170869e-10 1.698415e-09 1.0832802e-09 -7.9656913e-10 -384.40538 0 Loop time of 0.666036 on 1 procs for 695 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.403521879 -384.405379487 -384.405379487 Force two-norm initial, final = 0.463857 3.44817e-12 Force max component initial, final = 0.448048 2.04729e-12 Final line search alpha, max atom move = 1 2.04729e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56863 | 0.56863 | 0.56863 | 0.0 | 85.38 Neigh | 0.022736 | 0.022736 | 0.022736 | 0.0 | 3.41 Comm | 0.01887 | 0.01887 | 0.01887 | 0.0 | 2.83 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.09 Other | | 0.05506 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146788 -384.44689 -384.44689 -149.902 21.51932 -38.431803 -432.79353 -384.44689 0 146800 -384.44899 -384.44899 -46.628217 63.957128 -39.709092 -164.13269 -384.44899 0 146900 -384.44979 -384.44979 0.20861405 1.9070969 0.05441607 -1.3356708 -384.44979 0 147000 -384.4498 -384.4498 0.7111216 1.1483454 -0.3796041 1.3646235 -384.4498 0 147100 -384.4498 -384.4498 1.0084104 1.2316763 0.30813145 1.4854234 -384.4498 0 147200 -384.4498 -384.4498 -0.0049803135 0.03448488 -0.013699436 -0.035726384 -384.4498 0 147272 -384.4498 -384.4498 -0.018612115 -0.042117428 0.049967185 -0.063686102 -384.4498 0 Loop time of 0.649324 on 1 procs for 484 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.446891883 -384.449796833 -384.449796833 Force two-norm initial, final = 0.540132 0.000113577 Force max component initial, final = 0.521754 7.67855e-05 Final line search alpha, max atom move = 1 7.67855e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56576 | 0.56576 | 0.56576 | 0.0 | 87.13 Neigh | 0.030185 | 0.030185 | 0.030185 | 0.0 | 4.65 Comm | 0.014352 | 0.014352 | 0.014352 | 0.0 | 2.21 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.07 Other | | 0.03848 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 71 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147272 -384.49774 -384.49774 -169.96376 16.238377 -39.929993 -486.19965 -384.49774 0 147300 -384.50107 -384.50107 11.143546 8.1707767 10.445668 14.814193 -384.50107 0 147400 -384.50137 -384.50137 -0.79799537 -4.6105437 1.3154146 0.90114299 -384.50137 0 147500 -384.50138 -384.50138 -0.020646126 -0.046568108 0.065143648 -0.080513917 -384.50138 0 147600 -384.50138 -384.50138 0.00061321209 0.045529954 -0.0093600685 -0.034330249 -384.50138 0 147700 -384.50138 -384.50138 -1.020641e-06 2.9122961e-05 -3.0186043e-05 -1.9988409e-06 -384.50138 0 147770 -384.50138 -384.50138 9.7533742e-09 -2.3810636e-07 -2.3580333e-07 5.0316982e-07 -384.50138 0 Loop time of 0.6183 on 1 procs for 498 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.497742732 -384.501379995 -384.501379995 Force two-norm initial, final = 0.606304 7.29823e-10 Force max component initial, final = 0.585959 6.06496e-10 Final line search alpha, max atom move = 1 6.06496e-10 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50392 | 0.50392 | 0.50392 | 0.0 | 81.50 Neigh | 0.038904 | 0.038904 | 0.038904 | 0.0 | 6.29 Comm | 0.015995 | 0.015995 | 0.015995 | 0.0 | 2.59 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.08 Other | | 0.05886 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147770 -384.55445 -384.55445 -184.0613 10.992596 -37.400162 -525.77635 -384.55445 0 147800 -384.55805 -384.55805 -20.662616 -26.274936 17.920003 -53.632915 -384.55805 0 147900 -384.55834 -384.55834 0.0070050913 0.66573153 0.32716871 -0.97188496 -384.55834 0 148000 -384.55835 -384.55835 0.66884485 0.68546118 0.62810283 0.69297054 -384.55835 0 148100 -384.55835 -384.55835 0.0077030996 0.072347123 0.028793979 -0.078031803 -384.55835 0 148200 -384.55835 -384.55835 0.023823208 0.021224886 0.024987613 0.025257127 -384.55835 0 148300 -384.55835 -384.55835 -3.6764614e-05 -6.3576296e-05 -6.9948109e-06 -3.9722735e-05 -384.55835 0 148400 -384.55835 -384.55835 3.3920356e-06 1.4509356e-06 4.6522791e-06 4.072892e-06 -384.55835 0 148499 -384.55835 -384.55835 -8.6725888e-09 -9.0595934e-09 -1.2321338e-08 -4.6368352e-09 -384.55835 0 Loop time of 0.826696 on 1 procs for 729 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.554446894 -384.558353273 -384.558353273 Force two-norm initial, final = 0.655228 2.93272e-11 Force max component initial, final = 0.633442 1.48396e-11 Final line search alpha, max atom move = 1 1.48396e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70101 | 0.70101 | 0.70101 | 0.0 | 84.80 Neigh | 0.042957 | 0.042957 | 0.042957 | 0.0 | 5.20 Comm | 0.02186 | 0.02186 | 0.02186 | 0.0 | 2.64 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.08 Other | | 0.06002 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148499 -384.61497 -384.61497 -191.91135 1.551302 -30.272749 -547.01261 -384.61497 0 148500 -384.61513 -384.61513 163.57378 256.34278 234.40737 -0.028799294 -384.61513 0 148600 -384.61923 -384.61923 -35.911303 -52.362716 -52.904883 -2.4663093 -384.61923 0 148700 -384.61927 -384.61927 -0.22762493 0.07884386 0.086574798 -0.84829344 -384.61927 0 148800 -384.61927 -384.61927 0.69357957 0.054112938 0.10426298 1.9223628 -384.61927 0 148900 -384.61927 -384.61927 0.022316351 0.17863922 -0.091936493 -0.019753671 -384.61927 0 149000 -384.61927 -384.61927 0.00081466408 -0.0012348043 -0.036682013 0.040360809 -384.61927 0 149100 -384.61927 -384.61927 0.04631202 0.041415586 0.059657899 0.037862574 -384.61927 0 149200 -384.61927 -384.61927 0.0013920278 3.746132e-05 -0.004274096 0.0084127179 -384.61927 0 149300 -384.61927 -384.61927 2.6915767e-05 -0.00020522516 0.00010668371 0.00017928875 -384.61927 0 149329 -384.61927 -384.61927 4.5038467e-05 -0.00054885471 0.00018356177 0.00050040834 -384.61927 0 Loop time of 0.826076 on 1 procs for 830 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 = -384.614966517 -384.619266732 -384.619266732 Force two-norm initial, final = 0.681284 9.7686e-07 Force max component initial, final = 0.658796 6.60636e-07 Final line search alpha, max atom move = 1 6.60636e-07 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68955 | 0.68955 | 0.68955 | 0.0 | 83.47 Neigh | 0.045898 | 0.045898 | 0.045898 | 0.0 | 5.56 Comm | 0.023606 | 0.023606 | 0.023606 | 0.0 | 2.86 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.10 Other | | 0.06604 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149329 -384.67708 -384.67708 -191.45583 -12.772446 -17.512177 -544.08288 -384.67708 0 149400 -384.68134 -384.68134 17.446978 28.850894 -5.0669813 28.557023 -384.68134 0 149500 -384.6814 -384.6814 0.44245719 0.37158579 0.3717378 0.584048 -384.6814 0 149600 -384.6814 -384.6814 -0.019750544 -0.014791566 0.059526977 -0.10398704 -384.6814 0 149700 -384.6814 -384.6814 0.18998978 0.24055711 0.20120545 0.12820678 -384.6814 0 149800 -384.6814 -384.6814 -0.0010267724 -0.0064269506 0.0070954521 -0.0037488188 -384.6814 0 149900 -384.6814 -384.6814 0.00022893515 0.00091482212 -0.0008235881 0.00059557144 -384.6814 0 150000 -384.6814 -384.6814 3.0864388e-05 6.3341355e-05 0.00017607253 -0.00014682072 -384.6814 0 150042 -384.6814 -384.6814 -8.7527789e-07 3.0222105e-08 -3.443861e-06 7.8780522e-07 -384.6814 0 Loop time of 0.810232 on 1 procs for 713 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.677075099 -384.681397696 -384.681397696 Force two-norm initial, final = 0.677584 3.80397e-07 Force max component initial, final = 0.655037 8.4815e-08 Final line search alpha, max atom move = 0.5 4.24075e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68773 | 0.68773 | 0.68773 | 0.0 | 84.88 Neigh | 0.040529 | 0.040529 | 0.040529 | 0.0 | 5.00 Comm | 0.021536 | 0.021536 | 0.021536 | 0.0 | 2.66 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.09 Other | | 0.0596 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150042 -384.73717 -384.73717 -180.6063 -32.243279 1.7050026 -511.28063 -384.73717 0 150100 -384.74094 -384.74094 -9.2347639 -4.4459477 2.2932898 -25.551634 -384.74094 0 150200 -384.74103 -384.74103 2.4336694 2.0372645 2.8590042 2.4047394 -384.74103 0 150300 -384.74103 -384.74103 0.41055373 0.80538404 0.20515444 0.22112272 -384.74103 0 150400 -384.74103 -384.74103 2.7089607 5.8072566 -1.0055646 3.32519 -384.74103 0 150500 -384.74104 -384.74104 0.18468137 -0.10318793 0.72724542 -0.070013379 -384.74104 0 150600 -384.74104 -384.74104 -0.54631473 -0.66560334 -0.33989978 -0.63344106 -384.74104 0 150700 -384.74104 -384.74104 -0.11116277 -0.076993207 -0.11865371 -0.1378414 -384.74104 0 150800 -384.74104 -384.74104 0.026378782 0.025508587 0.029382733 0.024245028 -384.74104 0 150811 -384.74104 -384.74104 0.00056727496 0.003661378 0.011879198 -0.013838751 -384.74104 0 Loop time of 0.912005 on 1 procs for 769 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.737165195 -384.741036186 -384.741036186 Force two-norm initial, final = 0.637889 4.32797e-05 Force max component initial, final = 0.61534 1.66595e-05 Final line search alpha, max atom move = 1 1.66595e-05 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73419 | 0.73419 | 0.73419 | 0.0 | 80.50 Neigh | 0.039997 | 0.039997 | 0.039997 | 0.0 | 4.39 Comm | 0.0222 | 0.0222 | 0.0222 | 0.0 | 2.43 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.08 Other | | 0.1147 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150811 -384.79101 -384.79101 -158.79867 -56.522524 27.303217 -447.17671 -384.79101 0 150900 -384.79398 -384.79398 23.580787 17.172769 32.519803 21.049788 -384.79398 0 151000 -384.79399 -384.79399 0.21438265 0.24962847 0.2678723 0.12564718 -384.79399 0 151100 -384.79399 -384.79399 0.53578362 0.9875537 0.49131259 0.12848458 -384.79399 0 151200 -384.79399 -384.79399 -0.0094304073 -0.14659163 -0.47799994 0.59630034 -384.79399 0 151300 -384.79399 -384.79399 0.025167694 0.029138511 0.029541022 0.016823548 -384.79399 0 151400 -384.79399 -384.79399 -2.3866943e-05 7.5577653e-06 -5.976155e-06 -7.3182438e-05 -384.79399 0 151500 -384.79399 -384.79399 -4.7949769e-07 -1.3508269e-06 -5.0008485e-07 4.1241864e-07 -384.79399 0 151586 -384.79399 -384.79399 -2.2284912e-08 -2.0109522e-08 -2.1995511e-08 -2.4749704e-08 -384.79399 0 Loop time of 1.65437 on 1 procs for 775 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.791009507 -384.793989932 -384.793989932 Force two-norm initial, final = 0.562251 6.42628e-11 Force max component initial, final = 0.538029 2.97852e-11 Final line search alpha, max atom move = 1 2.97852e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3812 | 1.3812 | 1.3812 | 0.0 | 83.49 Neigh | 0.072764 | 0.072764 | 0.072764 | 0.0 | 4.40 Comm | 0.064036 | 0.064036 | 0.064036 | 0.0 | 3.87 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.05 Other | | 0.1354 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151586 -384.83464 -384.83464 -127.86191 -89.38041 57.773527 -351.97884 -384.83464 0 151600 -384.83607 -384.83607 -54.124478 -28.36824 -81.406299 -52.598896 -384.83607 0 151700 -384.83648 -384.83648 1.3427695 0.57128025 1.7855693 1.671459 -384.83648 0 151800 -384.83649 -384.83649 -0.5120087 0.17478486 -1.2017577 -0.50905322 -384.83649 0 151900 -384.83649 -384.83649 -0.4742882 -0.26479638 -0.61140042 -0.5466678 -384.83649 0 152000 -384.83649 -384.83649 -0.11785565 -1.3438796 0.25968611 0.73062652 -384.83649 0 152100 -384.83649 -384.83649 -0.0061776802 -0.02462406 -0.006464588 0.012555607 -384.83649 0 152200 -384.83649 -384.83649 -0.019122378 -0.036679109 0.0013190542 -0.02200708 -384.83649 0 152300 -384.83649 -384.83649 1.0025062e-05 -0.00031312591 0.00034538239 -2.181301e-06 -384.83649 0 152400 -384.83649 -384.83649 6.0565066e-08 5.2496736e-08 5.6628032e-08 7.257043e-08 -384.83649 0 152441 -384.83649 -384.83649 1.2063095e-09 -6.1885524e-10 9.5949965e-09 -5.3572129e-09 -384.83649 0 Loop time of 1.2214 on 1 procs for 855 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.834636525 -384.836490726 -384.836490726 Force two-norm initial, final = 0.457029 1.61397e-11 Force max component initial, final = 0.423385 1.15373e-11 Final line search alpha, max atom move = 1 1.15373e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0116 | 1.0116 | 1.0116 | 0.0 | 82.82 Neigh | 0.055784 | 0.055784 | 0.055784 | 0.0 | 4.57 Comm | 0.038446 | 0.038446 | 0.038446 | 0.0 | 3.15 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.020431 | 0.020431 | 0.020431 | 0.0 | 1.67 Other | | 0.09495 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152441 -384.86355 -384.86355 -84.54267 -115.73693 90.394866 -228.28595 -384.86355 0 152500 -384.86433 -384.86433 -5.8508342 8.0428095 -20.946498 -4.6488136 -384.86433 0 152600 -384.86436 -384.86436 3.2086433 2.8088617 2.3414 4.4756683 -384.86436 0 152700 -384.86436 -384.86436 0.34559941 0.29453775 0.53640485 0.20585562 -384.86436 0 152800 -384.86436 -384.86436 0.054121618 -0.036938646 0.11271322 0.086590284 -384.86436 0 152900 -384.86436 -384.86436 -0.00021821996 -0.0039905616 -0.0011660997 0.0045020015 -384.86436 0 153000 -384.86436 -384.86436 3.444993e-09 4.9081586e-07 8.4278142e-07 -1.3232623e-06 -384.86436 0 153050 -384.86436 -384.86436 -1.9916899e-09 2.2470982e-10 3.9357614e-09 -1.0135541e-08 -384.86436 0 Loop time of 0.672464 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 = -384.863547597 -384.864358081 -384.864358081 Force two-norm initial, final = 0.335213 6.38931e-11 Force max component initial, final = 0.274547 1.42701e-11 Final line search alpha, max atom move = 1 1.42701e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57095 | 0.57095 | 0.57095 | 0.0 | 84.90 Neigh | 0.022068 | 0.022068 | 0.022068 | 0.0 | 3.28 Comm | 0.019439 | 0.019439 | 0.019439 | 0.0 | 2.89 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.09 Other | | 0.05926 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153050 -384.87559 -384.87559 -35.091202 -131.60714 120.71025 -94.376715 -384.87559 0 153100 -384.87577 -384.87577 1.6333726 1.9822283 1.7148648 1.2030249 -384.87577 0 153200 -384.87578 -384.87578 2.1923264 1.9467111 0.64914597 3.9811222 -384.87578 0 153300 -384.87578 -384.87578 0.010764107 -0.16866695 0.03960848 0.16135079 -384.87578 0 153400 -384.87578 -384.87578 -0.024043734 -0.027752575 -0.019837066 -0.024541561 -384.87578 0 153500 -384.87578 -384.87578 4.7356235e-07 -1.3898678e-05 8.869501e-06 6.4498638e-06 -384.87578 0 153600 -384.87578 -384.87578 -1.6003359e-09 -1.1165475e-09 -1.6834424e-09 -2.0010177e-09 -384.87578 0 153628 -384.87578 -384.87578 -1.4549502e-09 7.9006266e-10 -4.6787628e-09 -4.7615048e-10 -384.87578 0 Loop time of 0.705374 on 1 procs for 578 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.875588374 -384.875775485 -384.875775485 Force two-norm initial, final = 0.245221 5.81765e-12 Force max component initial, final = 0.158258 5.62444e-12 Final line search alpha, max atom move = 1 5.62444e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60683 | 0.60683 | 0.60683 | 0.0 | 86.03 Neigh | 0.011225 | 0.011225 | 0.011225 | 0.0 | 1.59 Comm | 0.032483 | 0.032483 | 0.032483 | 0.0 | 4.61 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.08 Other | | 0.05413 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 153628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153628 -384.87251 -384.87251 9.1805373 -143.89336 143.14497 28.290008 -384.87251 0 153700 -384.87258 -384.87258 -1.5552922 -2.8126155 -0.44693135 -1.4063297 -384.87258 0 153800 -384.87258 -384.87258 0.002368809 0.055852763 -0.034926281 -0.013820055 -384.87258 0 153900 -384.87258 -384.87258 0.00085782216 -0.0015780779 0.00048874656 0.0036627978 -384.87258 0 154000 -384.87258 -384.87258 8.3006918e-06 -6.9937483e-06 1.9284987e-05 1.2610836e-05 -384.87258 0 154080 -384.87258 -384.87258 -1.0268911e-06 -9.4096086e-07 -1.4225448e-06 -7.1716766e-07 -384.87258 0 Loop time of 0.526918 on 1 procs for 452 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.872505166 -384.872580286 -384.872580286 Force two-norm initial, final = 0.246833 2.22809e-09 Force max component initial, final = 0.173024 1.71008e-09 Final line search alpha, max atom move = 1 1.71008e-09 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44933 | 0.44933 | 0.44933 | 0.0 | 85.28 Neigh | 0.0043287 | 0.0043287 | 0.0043287 | 0.0 | 0.82 Comm | 0.013368 | 0.013368 | 0.013368 | 0.0 | 2.54 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.09 Other | | 0.05931 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 154080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154080 -384.85383 -384.85383 57.526878 19.90589 -5.2776237 157.95237 -384.85383 0 154085 -384.85387 -384.85387 -42.41656 -105.4366 -93.668975 71.855895 -384.85387 0 Loop time of 0.033253 on 1 procs for 5 steps with 116 atoms 108.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.853827799 -384.853874727 -384.853874727 Force two-norm initial, final = 0.198699 0.196136 Force max component initial, final = 0.189931 0.126788 Final line search alpha, max atom move = 3.12963e-07 3.96799e-08 Iterations, force evaluations = 5 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024873 | 0.024873 | 0.024873 | 0.0 | 74.80 Neigh | 0.0045974 | 0.0045974 | 0.0045974 | 0.0 | 13.83 Comm | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.09 Other | | 0.002643 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 8 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154085 -384.83422 -384.83422 16.940731 -247.04689 62.634917 235.23417 -384.83422 0 154100 -384.83539 -384.83539 -5.8563975 1.1529404 -15.865897 -2.8562361 -384.83539 0 154200 -384.83562 -384.83562 10.372837 13.454913 9.2625474 8.4010497 -384.83562 0 154300 -384.83562 -384.83562 0.43022654 -0.47908403 1.1302634 0.63950023 -384.83562 0 154400 -384.83562 -384.83562 0.36924498 0.55475643 0.59041987 -0.037441367 -384.83562 0 154500 -384.83562 -384.83562 0.30155357 0.92469464 0.58539895 -0.60543287 -384.83562 0 154600 -384.83562 -384.83562 0.004073825 0.00049394191 0.0035618068 0.0081657264 -384.83562 0 154613 -384.83562 -384.83562 -0.00084199923 -0.00048251946 0.00021257655 -0.0022560548 -384.83562 0 Loop time of 0.573997 on 1 procs for 528 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 = -384.834224571 -384.835624276 -384.835624276 Force two-norm initial, final = 0.429499 1.02522e-05 Force max component initial, final = 0.297102 2.71238e-06 Final line search alpha, max atom move = 1 2.71238e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48454 | 0.48454 | 0.48454 | 0.0 | 84.42 Neigh | 0.023131 | 0.023131 | 0.023131 | 0.0 | 4.03 Comm | 0.016531 | 0.016531 | 0.016531 | 0.0 | 2.88 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.09 Other | | 0.04915 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154613 -384.81018 -384.81018 78.35704 -129.31347 146.43236 217.95223 -384.81018 0 154700 -384.81087 -384.81087 -0.64417024 -4.7148606 1.6645149 1.1178349 -384.81087 0 154800 -384.81087 -384.81087 0.10320214 0.75633838 0.36222599 -0.80895795 -384.81087 0 154900 -384.81087 -384.81087 0.0010130379 -0.0064339857 0.0068843834 0.0025887161 -384.81087 0 155000 -384.81087 -384.81087 -4.119512e-06 5.8478429e-05 4.7894836e-05 -0.0001187318 -384.81087 0 155100 -384.81087 -384.81087 5.0322514e-09 3.9896052e-09 -2.4604636e-08 3.5711785e-08 -384.81087 0 155152 -384.81087 -384.81087 3.0861912e-08 3.047705e-08 4.3161595e-08 1.8947089e-08 -384.81087 0 Loop time of 0.66965 on 1 procs for 539 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.810175668 -384.810870313 -384.810870313 Force two-norm initial, final = 0.359265 7.16228e-11 Force max component initial, final = 0.262119 5.1904e-11 Final line search alpha, max atom move = 1 5.1904e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57682 | 0.57682 | 0.57682 | 0.0 | 86.14 Neigh | 0.0274 | 0.0274 | 0.0274 | 0.0 | 4.09 Comm | 0.016568 | 0.016568 | 0.016568 | 0.0 | 2.47 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.08 Other | | 0.04823 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155152 -384.78283 -384.78283 87.748529 -116.45998 136.98888 242.71669 -384.78283 0 155200 -384.78361 -384.78361 27.500632 27.292121 61.480831 -6.2710563 -384.78361 0 155300 -384.78365 -384.78365 -0.024530626 0.11928771 0.018706042 -0.21158563 -384.78365 0 155400 -384.78365 -384.78365 0.28101837 0.85495984 -0.22272136 0.21081663 -384.78365 0 155500 -384.78365 -384.78365 0.00094699261 0.0011946976 0.0016782318 -3.1951487e-05 -384.78365 0 155600 -384.78365 -384.78365 -0.0047208356 0.0003331758 0.029167283 -0.043662965 -384.78365 0 155700 -384.78365 -384.78365 0.00017754938 0.00041617218 -0.00070435927 0.00082083522 -384.78365 0 155800 -384.78365 -384.78365 0.0007653115 0.00089973398 0.00063838914 0.00075781137 -384.78365 0 155900 -384.78365 -384.78365 2.552545e-05 3.9704014e-05 1.3224653e-05 2.3647682e-05 -384.78365 0 156000 -384.78365 -384.78365 8.4718618e-08 -1.8865599e-08 1.3573992e-07 1.3728154e-07 -384.78365 0 156100 -384.78365 -384.78365 1.6997031e-07 8.3264184e-08 2.8051443e-07 1.4613231e-07 -384.78365 0 156160 -384.78365 -384.78365 1.7498309e-09 -2.3953009e-10 3.0296428e-09 2.4593801e-09 -384.78365 0 Loop time of 1.24718 on 1 procs for 1008 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.782825052 -384.783649154 -384.783649154 Force two-norm initial, final = 0.371813 5.26205e-12 Force max component initial, final = 0.291934 3.64389e-12 Final line search alpha, max atom move = 1 3.64389e-12 Iterations, force evaluations = 1008 2015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0968 | 1.0968 | 1.0968 | 0.0 | 87.95 Neigh | 0.025203 | 0.025203 | 0.025203 | 0.0 | 2.02 Comm | 0.030009 | 0.030009 | 0.030009 | 0.0 | 2.41 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.08 Other | | 0.0939 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156160 -384.75686 -384.75686 84.899073 -98.814016 119.88208 233.62915 -384.75686 0 156200 -384.75759 -384.75759 -0.37609716 0.72237269 0.20045595 -2.0511201 -384.75759 0 156300 -384.75762 -384.75762 0.21329273 0.35888281 0.19102658 0.089968791 -384.75762 0 156400 -384.75762 -384.75762 0.24864705 0.047016024 0.38391845 0.31500667 -384.75762 0 156500 -384.75762 -384.75762 0.13318582 0.18404433 0.033391567 0.18212156 -384.75762 0 156600 -384.75762 -384.75762 0.00054961962 -0.093945591 0.053679324 0.041915126 -384.75762 0 156700 -384.75762 -384.75762 0.0004938823 -0.00154829 0.0016363443 0.0013935926 -384.75762 0 156800 -384.75762 -384.75762 5.1297517e-05 -1.4899562e-05 0.00062911035 -0.00046031824 -384.75762 0 156900 -384.75762 -384.75762 -9.1572265e-08 -7.7412276e-05 0.00026284141 -0.00018570385 -384.75762 0 157000 -384.75762 -384.75762 -9.3467264e-11 9.5646956e-10 7.1966407e-10 -1.9565354e-09 -384.75762 0 157012 -384.75762 -384.75762 1.338193e-09 1.310883e-09 2.1628648e-09 5.4083116e-10 -384.75762 0 Loop time of 1.41764 on 1 procs for 852 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.756863827 -384.757620007 -384.757620007 Force two-norm initial, final = 0.345984 3.37423e-12 Force max component initial, final = 0.281038 2.60179e-12 Final line search alpha, max atom move = 1 2.60179e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.215 | 1.215 | 1.215 | 0.0 | 85.71 Neigh | 0.017306 | 0.017306 | 0.017306 | 0.0 | 1.22 Comm | 0.055933 | 0.055933 | 0.055933 | 0.0 | 3.95 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.06 Other | | 0.1283 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19499 ave 19499 max 19499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19499 Ave neighs/atom = 168.095 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157012 -384.73486 -384.73486 72.918052 -77.857078 95.517913 201.09332 -384.73486 0 157100 -384.73541 -384.73541 -10.769741 -10.13188 -7.8764757 -14.300868 -384.73541 0 157200 -384.73542 -384.73542 -0.020068831 0.4703188 -0.031136387 -0.49938891 -384.73542 0 157300 -384.73542 -384.73542 0.051042234 0.017099447 0.12363638 0.012390874 -384.73542 0 157400 -384.73542 -384.73542 -0.021212977 0.15235178 0.027728343 -0.24371905 -384.73542 0 157500 -384.73542 -384.73542 -0.00022865141 -0.0013066743 -0.001386202 0.002006922 -384.73542 0 157600 -384.73542 -384.73542 -3.7385742e-05 -0.00010091075 -5.066385e-05 3.9417373e-05 -384.73542 0 157700 -384.73542 -384.73542 -1.3902984e-06 -1.7439077e-06 -1.3033959e-06 -1.1235917e-06 -384.73542 0 157791 -384.73542 -384.73542 1.5538745e-07 1.2155828e-07 1.5883516e-07 1.8576891e-07 -384.73542 0 Loop time of 0.982476 on 1 procs for 779 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.734855739 -384.735415922 -384.735415922 Force two-norm initial, final = 0.291234 3.28874e-10 Force max component initial, final = 0.24193 2.23473e-10 Final line search alpha, max atom move = 1 2.23473e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8122 | 0.8122 | 0.8122 | 0.0 | 82.67 Neigh | 0.037461 | 0.037461 | 0.037461 | 0.0 | 3.81 Comm | 0.055921 | 0.055921 | 0.055921 | 0.0 | 5.69 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.08 Other | | 0.0759 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19491 ave 19491 max 19491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19491 Ave neighs/atom = 168.026 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157791 -384.71762 -384.71762 58.106955 -53.282035 71.305775 156.29712 -384.71762 0 157800 -384.71787 -384.71787 3.6151721 -5.9207081 6.9592742 9.8069502 -384.71787 0 157900 -384.71796 -384.71796 -0.29881653 -0.81482668 -0.76484248 0.68321957 -384.71796 0 158000 -384.71796 -384.71796 -0.17613468 -0.28639016 0.19327002 -0.4352839 -384.71796 0 158100 -384.71796 -384.71796 -4.1607815e-05 -0.00087743059 0.00065434116 9.8265994e-05 -384.71796 0 158200 -384.71796 -384.71796 -1.589421e-05 -1.5989082e-05 -1.808096e-05 -1.3612587e-05 -384.71796 0 158300 -384.71796 -384.71796 -1.4848603e-08 -5.5643464e-08 -1.734566e-08 2.8443315e-08 -384.71796 0 158302 -384.71796 -384.71796 -6.7350111e-09 -6.8071564e-09 -5.747262e-09 -7.6506148e-09 -384.71796 0 Loop time of 0.624362 on 1 procs for 511 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.717623999 -384.717958522 -384.717958522 Force two-norm initial, final = 0.222225 1.68229e-11 Force max component initial, final = 0.188057 9.20463e-12 Final line search alpha, max atom move = 1 9.20463e-12 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51864 | 0.51864 | 0.51864 | 0.0 | 83.07 Neigh | 0.021159 | 0.021159 | 0.021159 | 0.0 | 3.39 Comm | 0.015325 | 0.015325 | 0.015325 | 0.0 | 2.45 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.08 Other | | 0.0686 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158302 -384.70676 -384.70676 37.105972 -31.087781 43.94095 98.464749 -384.70676 0 158400 -384.70689 -384.70689 -0.78235537 -0.5489409 -0.72693815 -1.071187 -384.70689 0 158500 -384.7069 -384.7069 0.0047926207 0.023924273 0.12133412 -0.13088053 -384.7069 0 158600 -384.7069 -384.7069 0.0024543963 0.0048650444 -0.0027143007 0.0052124453 -384.7069 0 158700 -384.7069 -384.7069 1.817328e-07 1.7911472e-06 -5.254222e-06 4.0082731e-06 -384.7069 0 158800 -384.7069 -384.7069 -2.2263652e-09 -4.0682316e-09 9.6898119e-10 -3.5798452e-09 -384.7069 0 158868 -384.7069 -384.7069 -2.3286319e-10 -7.9914519e-11 -3.0886688e-10 -3.0980816e-10 -384.7069 0 Loop time of 0.60167 on 1 procs for 566 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.706759125 -384.706895334 -384.706895334 Force two-norm initial, final = 0.138777 1.33135e-12 Force max component initial, final = 0.118483 3.7278e-13 Final line search alpha, max atom move = 1 3.7278e-13 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51727 | 0.51727 | 0.51727 | 0.0 | 85.97 Neigh | 0.012372 | 0.012372 | 0.012372 | 0.0 | 2.06 Comm | 0.017169 | 0.017169 | 0.017169 | 0.0 | 2.85 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.10 Other | | 0.05413 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 158868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158868 -384.70325 -384.70325 12.170959 -11.335889 14.832959 33.015806 -384.70325 0 158900 -384.70327 -384.70327 -0.61369853 -1.7777118 2.7903816 -2.8537654 -384.70327 0 159000 -384.70327 -384.70327 0.23941391 0.24362785 0.18221379 0.29240008 -384.70327 0 159100 -384.70327 -384.70327 0.32288109 0.31939947 0.20999925 0.43924456 -384.70327 0 159200 -384.70327 -384.70327 0.0096816235 0.044418475 0.00032138098 -0.015694986 -384.70327 0 159300 -384.70327 -384.70327 -0.047166831 -0.056894948 -0.028993269 -0.055612275 -384.70327 0 159400 -384.70327 -384.70327 1.8692253e-05 0.0010246075 -0.00021406899 -0.00075446179 -384.70327 0 159500 -384.70327 -384.70327 1.1889292e-06 1.9624604e-06 -1.7720716e-06 3.3763988e-06 -384.70327 0 159583 -384.70327 -384.70327 7.4898966e-08 -7.0613239e-08 -2.3350383e-07 5.2881397e-07 -384.70327 0 Loop time of 0.840399 on 1 procs for 715 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.703252089 -384.703272017 -384.703272017 Force two-norm initial, final = 0.0472762 7.02347e-10 Force max component initial, final = 0.0397304 6.36353e-10 Final line search alpha, max atom move = 1 6.36353e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73511 | 0.73511 | 0.73511 | 0.0 | 87.47 Neigh | 0.006315 | 0.006315 | 0.006315 | 0.0 | 0.75 Comm | 0.02038 | 0.02038 | 0.02038 | 0.0 | 2.43 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.09 Other | | 0.07773 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159583 -384.70672 -384.70672 -11.073259 10.626759 -12.760826 -31.085709 -384.70672 0 159600 -384.70674 -384.70674 2.7477521 3.4349525 1.9635823 2.8447214 -384.70674 0 159700 -384.70674 -384.70674 0.015521921 -0.035233956 -0.29629928 0.378099 -384.70674 0 159800 -384.70674 -384.70674 -0.011216995 0.0050282956 0.019308996 -0.057988277 -384.70674 0 159900 -384.70674 -384.70674 -0.0018998807 -0.0037107957 -0.00038045629 -0.0016083902 -384.70674 0 160000 -384.70674 -384.70674 -2.2036748e-06 -2.128303e-06 -2.2473903e-06 -2.2353311e-06 -384.70674 0 160100 -384.70674 -384.70674 -3.3074251e-10 -2.9430493e-11 -2.1425911e-10 -7.4853793e-10 -384.70674 0 160114 -384.70674 -384.70674 -2.7668291e-09 -3.3468929e-10 1.7621432e-09 -9.7279412e-09 -384.70674 0 Loop time of 0.788045 on 1 procs for 531 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.706724711 -384.706742138 -384.706742138 Force two-norm initial, final = 0.0438898 1.23861e-11 Force max component initial, final = 0.0374085 1.17067e-11 Final line search alpha, max atom move = 1 1.17067e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6918 | 0.6918 | 0.6918 | 0.0 | 87.79 Neigh | 0.0019305 | 0.0019305 | 0.0019305 | 0.0 | 0.24 Comm | 0.015325 | 0.015325 | 0.015325 | 0.0 | 1.94 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.012785 | 0.012785 | 0.012785 | 0.0 | 1.62 Other | | 0.06608 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160114 -384.71719 -384.71719 -34.091564 31.050134 -40.476388 -92.848439 -384.71719 0 160200 -384.71731 -384.71731 -1.7994413 -1.5154073 -0.64613204 -3.2367844 -384.71731 0 160300 -384.71731 -384.71731 -0.10071413 -0.11281894 -0.14567676 -0.043646676 -384.71731 0 160400 -384.71731 -384.71731 -0.018250653 -0.014064812 -0.038645303 -0.0020418449 -384.71731 0 160500 -384.71731 -384.71731 -0.08856495 -0.08561837 -0.084703954 -0.095372527 -384.71731 0 160600 -384.71731 -384.71731 -0.0001958731 -0.00021862374 -0.00019784714 -0.00017114841 -384.71731 0 160700 -384.71731 -384.71731 1.7047601e-08 1.6929697e-06 -1.6880846e-06 4.6257708e-08 -384.71731 0 160800 -384.71731 -384.71731 -3.08918e-07 -2.4411925e-07 -4.5251551e-07 -2.3011923e-07 -384.71731 0 160889 -384.71731 -384.71731 6.4952533e-10 1.8310758e-09 1.4659815e-09 -1.3484813e-09 -384.71731 0 Loop time of 0.941344 on 1 procs for 775 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.71718991 -384.717314027 -384.717314027 Force two-norm initial, final = 0.130991 6.0184e-12 Force max component initial, final = 0.111732 2.20321e-12 Final line search alpha, max atom move = 1 2.20321e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83078 | 0.83078 | 0.83078 | 0.0 | 88.25 Neigh | 0.014574 | 0.014574 | 0.014574 | 0.0 | 1.55 Comm | 0.022772 | 0.022772 | 0.022772 | 0.0 | 2.42 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.09 Other | | 0.07222 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 160889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160889 -384.73397 -384.73397 -54.146562 51.88857 -66.365441 -147.96282 -384.73397 0 160900 -384.7342 -384.7342 -8.9899481 -13.022839 -15.136198 1.1891929 -384.7342 0 161000 -384.73428 -384.73428 2.360374 1.7834877 2.8788687 2.4187655 -384.73428 0 161100 -384.73428 -384.73428 -0.51779318 -0.52389179 0.29476106 -1.3242488 -384.73428 0 161200 -384.73428 -384.73428 -0.086582608 0.033569282 -0.14091728 -0.15239982 -384.73428 0 161300 -384.73428 -384.73428 0.0044068343 0.014033338 0.073275992 -0.074088828 -384.73428 0 161400 -384.73428 -384.73428 7.4475916e-05 5.004633e-05 1.1360628e-06 0.00017224535 -384.73428 0 161500 -384.73428 -384.73428 2.8179789e-07 4.4243233e-07 2.000759e-07 2.0288544e-07 -384.73428 0 161600 -384.73428 -384.73428 -5.8302902e-08 -7.8423554e-08 -4.7404748e-08 -4.9080405e-08 -384.73428 0 161626 -384.73428 -384.73428 -6.3417501e-09 4.9689007e-08 -1.5854814e-08 -5.2859443e-08 -384.73428 0 Loop time of 0.801561 on 1 procs for 737 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 = -384.733965762 -384.734279065 -384.734279065 Force two-norm initial, final = 0.210353 8.9621e-11 Force max component initial, final = 0.178045 6.36106e-11 Final line search alpha, max atom move = 1 6.36106e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68829 | 0.68829 | 0.68829 | 0.0 | 85.87 Neigh | 0.019824 | 0.019824 | 0.019824 | 0.0 | 2.47 Comm | 0.022342 | 0.022342 | 0.022342 | 0.0 | 2.79 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.10 Other | | 0.07015 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161626 -384.75583 -384.75583 -69.402221 73.268807 -89.401877 -192.07359 -384.75583 0 161700 -384.75636 -384.75636 -1.0139935 -3.0628502 -0.66326129 0.68413099 -384.75636 0 161800 -384.75637 -384.75637 0.80684982 0.91898505 1.0192879 0.4822765 -384.75637 0 161900 -384.75637 -384.75637 -0.008137053 -0.01376761 0.0088788892 -0.019522438 -384.75637 0 162000 -384.75637 -384.75637 -7.4174273e-07 7.4435209e-06 7.2074392e-06 -1.6876188e-05 -384.75637 0 162068 -384.75637 -384.75637 -3.6257002e-08 1.3474547e-08 -3.5454742e-08 -8.6790811e-08 -384.75637 0 Loop time of 0.485027 on 1 procs for 442 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.755834328 -384.756368699 -384.756368699 Force two-norm initial, final = 0.276767 1.21807e-10 Force max component initial, final = 0.231105 1.04437e-10 Final line search alpha, max atom move = 1 1.04437e-10 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40486 | 0.40486 | 0.40486 | 0.0 | 83.47 Neigh | 0.020012 | 0.020012 | 0.020012 | 0.0 | 4.13 Comm | 0.020533 | 0.020533 | 0.020533 | 0.0 | 4.23 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.09 Other | | 0.03909 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162068 -384.78133 -384.78133 -79.502432 92.457719 -110.19415 -220.77087 -384.78133 0 162100 -384.78199 -384.78199 39.835555 83.093242 33.964555 2.4488667 -384.78199 0 162200 -384.78205 -384.78205 0.60803578 0.70814601 0.42686656 0.68909478 -384.78205 0 162300 -384.78205 -384.78205 0.45085774 0.83101931 0.53439949 -0.012845559 -384.78205 0 162400 -384.78205 -384.78205 0.065904633 0.081689255 0.076809534 0.03921511 -384.78205 0 162500 -384.78205 -384.78205 -0.00024251797 -0.0004075325 -0.00022277921 -9.7242198e-05 -384.78205 0 162511 -384.78205 -384.78205 -0.0033413735 -0.0046451493 -0.00360124 -0.0017777313 -384.78205 0 Loop time of 0.489001 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 = -384.781331318 -384.782049678 -384.782049678 Force two-norm initial, final = 0.325011 7.42443e-06 Force max component initial, final = 0.265606 5.58661e-06 Final line search alpha, max atom move = 1 5.58661e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4108 | 0.4108 | 0.4108 | 0.0 | 84.01 Neigh | 0.022355 | 0.022355 | 0.022355 | 0.0 | 4.57 Comm | 0.014207 | 0.014207 | 0.014207 | 0.0 | 2.91 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.10 Other | | 0.04106 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162511 -384.80743 -384.80743 -79.179516 112.31526 -124.03278 -225.82104 -384.80743 0 162600 -384.80837 -384.80837 -0.17220486 -0.91949196 2.2248242 -1.8219468 -384.80837 0 162700 -384.80838 -384.80838 -0.051213918 -0.079474543 -0.8120931 0.73792589 -384.80838 0 162800 -384.80838 -384.80838 0.1268501 0.087422817 -0.080187722 0.37331521 -384.80838 0 162900 -384.80838 -384.80838 -0.0070191839 -0.0094989884 -0.0043897637 -0.0071687995 -384.80838 0 162909 -384.80838 -384.80838 0.021849986 0.011969663 0.099793151 -0.046212855 -384.80838 0 Loop time of 0.470035 on 1 procs for 398 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 = -384.807434875 -384.808381908 -384.808381908 Force two-norm initial, final = 0.346148 0.000134141 Force max component initial, final = 0.271649 0.000120048 Final line search alpha, max atom move = 1 0.000120048 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39241 | 0.39241 | 0.39241 | 0.0 | 83.49 Neigh | 0.024903 | 0.024903 | 0.024903 | 0.0 | 5.30 Comm | 0.01318 | 0.01318 | 0.01318 | 0.0 | 2.80 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.09 Other | | 0.03903 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162909 -384.83207 -384.83207 -72.975446 124.61738 -136.98423 -206.55949 -384.83207 0 163000 -384.83273 -384.83273 0.94950123 0.89374136 0.25455192 1.7002104 -384.83273 0 163100 -384.83274 -384.83274 0.093524742 0.09018437 0.087377004 0.10301285 -384.83274 0 163200 -384.83274 -384.83274 0.0082360105 -0.0049075246 0.070333756 -0.0407182 -384.83274 0 163300 -384.83274 -384.83274 -0.00039200137 -0.00014387419 -0.00063796836 -0.00039416158 -384.83274 0 163400 -384.83274 -384.83274 -3.1100192e-08 -1.0157565e-07 3.5603181e-08 -2.7328106e-08 -384.83274 0 163445 -384.83274 -384.83274 -2.6407209e-09 -6.3240382e-09 3.168959e-10 -1.9150203e-09 -384.83274 0 Loop time of 0.942804 on 1 procs for 536 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.832067875 -384.832738374 -384.832738374 Force two-norm initial, final = 0.340634 1.89595e-11 Force max component initial, final = 0.248449 7.60339e-12 Final line search alpha, max atom move = 1 7.60339e-12 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82055 | 0.82055 | 0.82055 | 0.0 | 87.03 Neigh | 0.034077 | 0.034077 | 0.034077 | 0.0 | 3.61 Comm | 0.017763 | 0.017763 | 0.017763 | 0.0 | 1.88 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.06 Other | | 0.06968 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 163445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163445 -384.85156 -384.85156 -57.893531 129.8445 -144.66257 -158.86252 -384.85156 0 163500 -384.85196 -384.85196 -1.8976171 -2.253006 -2.8029117 -0.63693363 -384.85196 0 163600 -384.85197 -384.85197 0.54240997 0.68296036 0.74796289 0.19630667 -384.85197 0 163700 -384.85197 -384.85197 -0.034394936 -0.046806557 -0.031284598 -0.025093655 -384.85197 0 163761 -384.85197 -384.85197 0.0026302326 -0.0047060021 0.0049881392 0.0076085608 -384.85197 0 Loop time of 0.358973 on 1 procs for 316 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.851556571 -384.851974518 -384.851974518 Force two-norm initial, final = 0.306465 1.23761e-05 Force max component initial, final = 0.191059 9.15142e-06 Final line search alpha, max atom move = 1 9.15142e-06 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29861 | 0.29861 | 0.29861 | 0.0 | 83.18 Neigh | 0.018549 | 0.018549 | 0.018549 | 0.0 | 5.17 Comm | 0.010459 | 0.010459 | 0.010459 | 0.0 | 2.91 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.02 Modify | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.09 Other | | 0.03097 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163761 -384.86019 -384.86019 -24.30007 132.76416 -136.02913 -69.635245 -384.86019 0 163800 -384.86031 -384.86031 -0.70242404 2.5545706 -7.2623594 2.6005167 -384.86031 0 163900 -384.86032 -384.86032 0.64112294 2.2840855 -0.11185752 -0.24885913 -384.86032 0 164000 -384.86032 -384.86032 0.89928756 1.448428 1.0998798 0.14955489 -384.86032 0 164100 -384.86032 -384.86032 0.25805315 0.24550787 -0.047442678 0.57609426 -384.86032 0 164200 -384.86032 -384.86032 -0.094804537 -0.22699431 -0.013375883 -0.044043423 -384.86032 0 164300 -384.86032 -384.86032 -0.0033782166 0.0028165002 -0.0095140831 -0.0034370669 -384.86032 0 164400 -384.86032 -384.86032 -0.00034535339 -0.00043514149 -4.9528526e-05 -0.00055139017 -384.86032 0 164466 -384.86032 -384.86032 -1.2361779e-07 -7.4577548e-08 -1.3587714e-07 -1.6039867e-07 -384.86032 0 Loop time of 0.770901 on 1 procs for 705 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 = -384.860188263 -384.860319306 -384.860319306 Force two-norm initial, final = 0.244767 4.06629e-09 Force max component initial, final = 0.163585 8.03308e-10 Final line search alpha, max atom move = 1 8.03308e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67682 | 0.67682 | 0.67682 | 0.0 | 87.80 Neigh | 0.0070004 | 0.0070004 | 0.0070004 | 0.0 | 0.91 Comm | 0.020317 | 0.020317 | 0.020317 | 0.0 | 2.64 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.10 Other | | 0.06586 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 164466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164466 -384.85446 -384.85446 18.797836 124.09248 -116.40606 48.707088 -384.85446 0 164500 -384.85454 -384.85454 -0.31385207 0.81756416 -3.4871218 1.7280014 -384.85454 0 164600 -384.85455 -384.85455 0.40340322 0.33782087 0.40654326 0.46584551 -384.85455 0 164700 -384.85455 -384.85455 0.019256893 0.0046524597 0.018403123 0.034715098 -384.85455 0 164800 -384.85455 -384.85455 0.00055692497 -0.0023684259 0.001660062 0.0023791388 -384.85455 0 164900 -384.85455 -384.85455 -1.0781948e-07 -4.3845939e-07 -1.6143247e-07 2.7643342e-07 -384.85455 0 164982 -384.85455 -384.85455 -5.0925505e-08 -4.7721378e-08 -4.3059784e-08 -6.1995353e-08 -384.85455 0 Loop time of 1.08276 on 1 procs for 516 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.854464339 -384.854547808 -384.854547808 Force two-norm initial, final = 0.213766 1.08506e-10 Force max component initial, final = 0.149225 7.45494e-11 Final line search alpha, max atom move = 1 7.45494e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94068 | 0.94068 | 0.94068 | 0.0 | 86.88 Neigh | 0.021924 | 0.021924 | 0.021924 | 0.0 | 2.02 Comm | 0.01483 | 0.01483 | 0.01483 | 0.0 | 1.37 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.05 Other | | 0.1046 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 164982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164982 -384.83259 -384.83259 67.484554 110.20452 -92.657687 184.90683 -384.83259 0 165000 -384.83304 -384.83304 -3.2755073 -6.7207554 -4.6113366 1.50557 -384.83304 0 165009 -384.83305 -384.83305 -3.2848032 -2.0950686 1.7523814 -9.5117225 -384.83305 0 Loop time of 0.127553 on 1 procs for 27 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.832589069 -384.833053397 -384.833053397 Force two-norm initial, final = 0.288875 0.0139976 Force max component initial, final = 0.222361 0.0114371 Final line search alpha, max atom move = 6.10352e-05 6.98067e-07 Iterations, force evaluations = 27 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060697 | 0.060697 | 0.060697 | 0.0 | 47.59 Neigh | 0.028305 | 0.028305 | 0.028305 | 0.0 | 22.19 Comm | 0.013998 | 0.013998 | 0.013998 | 0.0 | 10.97 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.02 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.04 Other | | 0.02447 | | | 19.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165009 -384.7946 -384.7946 114.40198 85.127244 -61.427005 319.50569 -384.7946 0 165100 -384.79645 -384.79645 33.618298 22.504982 53.102238 25.247675 -384.79645 0 165200 -384.79647 -384.79647 3.5792645 -10.885243 6.114818 15.508218 -384.79647 0 165300 -384.79648 -384.79648 -0.27881541 -0.30731677 0.21948345 -0.7486129 -384.79648 0 165400 -384.79648 -384.79648 -0.46047977 -0.47034402 -0.72801647 -0.18307881 -384.79648 0 165500 -384.79648 -384.79648 -0.010836139 -0.024230196 0.016682613 -0.024960835 -384.79648 0 165600 -384.79648 -384.79648 -0.023727627 -0.0010905011 -0.03527595 -0.03481643 -384.79648 0 165700 -384.79648 -384.79648 -0.0038584352 -0.0050736455 -0.0082880944 0.0017864343 -384.79648 0 165780 -384.79648 -384.79648 1.0849789e-06 1.4090481e-06 5.0320645e-07 1.3426821e-06 -384.79648 0 Loop time of 1.21766 on 1 procs for 771 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.794599165 -384.796478033 -384.796478033 Force two-norm initial, final = 0.419904 1.19351e-08 Force max component initial, final = 0.384261 2.85721e-09 Final line search alpha, max atom move = 1 2.85721e-09 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0429 | 1.0429 | 1.0429 | 0.0 | 85.65 Neigh | 0.060865 | 0.060865 | 0.060865 | 0.0 | 5.00 Comm | 0.022849 | 0.022849 | 0.022849 | 0.0 | 1.88 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.06 Other | | 0.09006 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165780 -384.74531 -384.74531 157.65268 55.296849 -31.384494 449.04569 -384.74531 0 165800 -384.74768 -384.74768 9.53981 4.3343766 0.11675773 24.168296 -384.74768 0 165900 -384.74798 -384.74798 2.4404864 1.8360846 1.2127744 4.2726004 -384.74798 0 166000 -384.748 -384.748 -1.4912497 -0.56854672 -3.4031996 -0.50200266 -384.748 0 166100 -384.748 -384.748 0.099508999 0.067004604 0.083415384 0.14810701 -384.748 0 166200 -384.748 -384.748 0.022076105 -0.0059207118 0.031403016 0.04074601 -384.748 0 166300 -384.748 -384.748 -8.8623475e-05 -9.8159118e-05 -0.00012178307 -4.5928236e-05 -384.748 0 166400 -384.748 -384.748 1.5202018e-05 1.8263411e-05 1.2175932e-05 1.5166712e-05 -384.748 0 166500 -384.748 -384.748 1.8956507e-09 7.2466773e-07 -5.5239888e-07 -1.665819e-07 -384.748 0 166591 -384.748 -384.748 -1.7407915e-08 -1.4641114e-08 -1.873667e-08 -1.884596e-08 -384.748 0 Loop time of 0.8235 on 1 procs for 811 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 = -384.745311219 -384.748001575 -384.748001575 Force two-norm initial, final = 0.565194 3.66939e-11 Force max component initial, final = 0.54014 2.2664e-11 Final line search alpha, max atom move = 1 2.2664e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7023 | 0.7023 | 0.7023 | 0.0 | 85.28 Neigh | 0.029615 | 0.029615 | 0.029615 | 0.0 | 3.60 Comm | 0.023008 | 0.023008 | 0.023008 | 0.0 | 2.79 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.09 Other | | 0.06762 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 71 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166591 -384.68757 -384.68757 188.99731 30.71636 -3.5686812 539.84426 -384.68757 0 166600 -384.69041 -384.69041 -79.203323 26.257503 -6.9484192 -256.91905 -384.69041 0 166700 -384.6913 -384.6913 1.5724462 -0.45296763 2.8019973 2.3683088 -384.6913 0 166800 -384.69133 -384.69133 0.54403885 -0.066788802 0.55825536 1.14065 -384.69133 0 166900 -384.69133 -384.69133 0.17618011 0.1797697 0.28983452 0.058936093 -384.69133 0 167000 -384.69133 -384.69133 -0.010138431 -0.095085864 -0.2653678 0.33003838 -384.69133 0 167100 -384.69133 -384.69133 0.037973513 0.030492198 0.060050309 0.023378031 -384.69133 0 167159 -384.69133 -384.69133 -0.0013910211 -0.00093442141 -0.0032577869 1.9144989e-05 -384.69133 0 Loop time of 0.599469 on 1 procs for 568 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.68756688 -384.691330376 -384.691330376 Force two-norm initial, final = 0.673808 4.51969e-06 Force max component initial, final = 0.649504 3.92087e-06 Final line search alpha, max atom move = 1 3.92087e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49563 | 0.49563 | 0.49563 | 0.0 | 82.68 Neigh | 0.034868 | 0.034868 | 0.034868 | 0.0 | 5.82 Comm | 0.016488 | 0.016488 | 0.016488 | 0.0 | 2.75 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.09 Other | | 0.05185 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 83 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167159 -384.62672 -384.62672 205.84363 8.2442247 18.269164 591.01749 -384.62672 0 167200 -384.63088 -384.63088 33.893099 52.838558 4.7524146 44.088326 -384.63088 0 167300 -384.6311 -384.6311 -0.38554242 -3.6609245 2.8881588 -0.38386164 -384.6311 0 167400 -384.63111 -384.63111 -0.95603894 -0.59785745 -1.8719586 -0.39830075 -384.63111 0 167500 -384.63111 -384.63111 -0.30061067 -0.17975798 -0.1938634 -0.52821063 -384.63111 0 167600 -384.63111 -384.63111 -0.0017483768 -0.005084051 0.00064163457 -0.00080271403 -384.63111 0 167653 -384.63111 -384.63111 0.00031924195 0.00033001065 0.0003220422 0.000305673 -384.63111 0 Loop time of 0.506215 on 1 procs for 494 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 = -384.626717733 -384.631110751 -384.631110751 Force two-norm initial, final = 0.73646 7.48458e-07 Force max component initial, final = 0.711271 3.97372e-07 Final line search alpha, max atom move = 1 3.97372e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41894 | 0.41894 | 0.41894 | 0.0 | 82.76 Neigh | 0.031031 | 0.031031 | 0.031031 | 0.0 | 6.13 Comm | 0.01517 | 0.01517 | 0.01517 | 0.0 | 3.00 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.09 Other | | 0.04049 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 71 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167653 -384.56675 -384.56675 209.50261 -8.5264469 33.208013 603.82627 -384.56675 0 167700 -384.5711 -384.5711 -23.486704 -38.182613 36.071277 -68.348775 -384.5711 0 167800 -384.57123 -384.57123 -0.69411835 -0.193949 -1.5973639 -0.2910421 -384.57123 0 167900 -384.57125 -384.57125 -0.94720441 -0.14868745 -1.4507467 -1.2421791 -384.57125 0 168000 -384.57125 -384.57125 0.0012064718 0.0059471122 0.028433871 -0.030761568 -384.57125 0 168100 -384.57125 -384.57125 0.002638405 0.0042579662 0.0045396044 -0.00088235554 -384.57125 0 168200 -384.57125 -384.57125 6.7483508e-07 -5.261655e-07 -9.5941295e-07 3.5100837e-06 -384.57125 0 168215 -384.57125 -384.57125 -6.347427e-07 -2.4183184e-06 3.0952863e-07 2.0456165e-07 -384.57125 0 Loop time of 1.08469 on 1 procs for 562 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.566751913 -384.571245498 -384.571245498 Force two-norm initial, final = 0.752666 1.90305e-08 Force max component initial, final = 0.726918 3.84673e-09 Final line search alpha, max atom move = 1 3.84673e-09 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84085 | 0.84085 | 0.84085 | 0.0 | 77.52 Neigh | 0.076832 | 0.076832 | 0.076832 | 0.0 | 7.08 Comm | 0.054083 | 0.054083 | 0.054083 | 0.0 | 4.99 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.06 Other | | 0.1122 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168215 -384.51054 -384.51054 202.22308 -19.28672 41.659174 584.29678 -384.51054 0 168300 -384.51465 -384.51465 -15.322026 -37.08218 -11.392465 2.5085689 -384.51465 0 168400 -384.51469 -384.51469 0.17379563 0.41129824 -0.3478826 0.45797123 -384.51469 0 168500 -384.51469 -384.51469 0.21979803 -0.49301729 0.33657749 0.81583389 -384.51469 0 168600 -384.51469 -384.51469 0.0028011068 -0.048962523 0.021429509 0.035936335 -384.51469 0 168700 -384.51469 -384.51469 -0.00051563926 -0.00056483377 -0.00038689553 -0.00059518848 -384.51469 0 168800 -384.51469 -384.51469 -1.9495011e-06 -5.0768734e-06 -3.4593229e-07 -4.256975e-07 -384.51469 0 168894 -384.51469 -384.51469 9.3869368e-08 9.8051443e-08 5.553523e-08 1.2802143e-07 -384.51469 0 Loop time of 0.890505 on 1 procs for 679 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.510537595 -384.514686899 -384.514686899 Force two-norm initial, final = 0.728894 2.13795e-10 Force max component initial, final = 0.703647 1.54144e-10 Final line search alpha, max atom move = 1 1.54144e-10 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7152 | 0.7152 | 0.7152 | 0.0 | 80.31 Neigh | 0.081152 | 0.081152 | 0.081152 | 0.0 | 9.11 Comm | 0.020085 | 0.020085 | 0.020085 | 0.0 | 2.26 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.08 Other | | 0.07326 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168894 -384.46009 -384.46009 186.04343 -26.28087 44.422839 539.98832 -384.46009 0 168900 -384.46261 -384.46261 -194.88687 -171.42505 -251.95887 -161.27669 -384.46261 0 169000 -384.46358 -384.46358 4.2002682 2.3320615 5.4208329 4.8479102 -384.46358 0 169100 -384.4636 -384.4636 -0.48136955 0.031424768 -0.02937916 -1.4461542 -384.4636 0 169200 -384.4636 -384.4636 -0.045349397 -0.089620161 -0.034467371 -0.011960661 -384.4636 0 169300 -384.4636 -384.4636 1.8031711e-05 0.00015013453 -5.1111543e-05 -4.4927857e-05 -384.4636 0 169351 -384.4636 -384.4636 4.8698047e-05 2.2827456e-05 3.3161453e-05 9.0105231e-05 -384.4636 0 Loop time of 0.876828 on 1 procs for 457 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.460086811 -384.463602074 -384.463602074 Force two-norm initial, final = 0.674196 2.06919e-07 Force max component initial, final = 0.65051 1.08532e-07 Final line search alpha, max atom move = 1 1.08532e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75446 | 0.75446 | 0.75446 | 0.0 | 86.04 Neigh | 0.052197 | 0.052197 | 0.052197 | 0.0 | 5.95 Comm | 0.027905 | 0.027905 | 0.027905 | 0.0 | 3.18 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.05 Other | | 0.04171 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169351 -384.41631 -384.41631 164.77659 -27.902904 43.283672 478.94902 -384.41631 0 169400 -384.41899 -384.41899 13.117391 43.335014 33.838222 -37.821063 -384.41899 0 169500 -384.41906 -384.41906 0.86076593 2.0879186 -1.0449879 1.5393671 -384.41906 0 169600 -384.41907 -384.41907 -0.58637871 -1.2614078 -0.048204099 -0.44952423 -384.41907 0 169700 -384.41907 -384.41907 -0.015595308 -0.14986023 0.17077679 -0.067702483 -384.41907 0 169800 -384.41907 -384.41907 -0.068175149 0.13600478 -0.12071819 -0.21981204 -384.41907 0 169900 -384.41907 -384.41907 -0.049555957 -0.022891816 -0.029284545 -0.09649151 -384.41907 0 170000 -384.41907 -384.41907 -0.056299194 -0.014485804 -0.076238892 -0.078172887 -384.41907 0 170100 -384.41907 -384.41907 -0.00027919221 -0.015508002 0.0037673596 0.010903066 -384.41907 0 170200 -384.41907 -384.41907 2.8764324e-05 1.1784842e-05 4.2845079e-07 7.4079679e-05 -384.41907 0 170300 -384.41907 -384.41907 -2.9241317e-07 -5.150477e-06 -6.8729231e-06 1.1146161e-05 -384.41907 0 170317 -384.41907 -384.41907 -2.8157132e-07 2.7953146e-07 -2.3224155e-07 -8.9200388e-07 -384.41907 0 Loop time of 1.25487 on 1 procs for 966 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.416309585 -384.419066462 -384.419066462 Force two-norm initial, final = 0.598393 1.38433e-09 Force max component initial, final = 0.577168 1.0748e-09 Final line search alpha, max atom move = 1 1.0748e-09 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0766 | 1.0766 | 1.0766 | 0.0 | 85.79 Neigh | 0.03678 | 0.03678 | 0.03678 | 0.0 | 2.93 Comm | 0.046893 | 0.046893 | 0.046893 | 0.0 | 3.74 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.02 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.08 Other | | 0.09327 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170317 -384.37953 -384.37953 140.71669 -24.80246 39.520099 407.43242 -384.37953 0 170400 -384.38151 -384.38151 -3.9404328 6.649683 -15.19879 -3.2721913 -384.38151 0 170500 -384.38152 -384.38152 0.039323453 -1.604495 2.8523554 -1.12989 -384.38152 0 170600 -384.38152 -384.38152 0.19309086 -0.0081882807 0.078722031 0.50873882 -384.38152 0 170700 -384.38152 -384.38152 -0.40793879 -0.3431892 -0.53440877 -0.34621839 -384.38152 0 170800 -384.38152 -384.38152 0.00068099117 0.00051477799 -0.00065163071 0.0021798262 -384.38152 0 170900 -384.38152 -384.38152 1.4046072e-05 -3.4235673e-06 3.8434672e-05 7.1271127e-06 -384.38152 0 171000 -384.38152 -384.38152 -5.7846914e-06 -3.6539437e-06 9.155521e-06 -2.2855652e-05 -384.38152 0 171100 -384.38152 -384.38152 -1.3530035e-09 -9.046737e-09 -5.9710522e-09 1.0958779e-08 -384.38152 0 171125 -384.38152 -384.38152 2.6586276e-09 1.3094052e-09 3.7080838e-09 2.9583938e-09 -384.38152 0 Loop time of 1.01839 on 1 procs for 808 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.379526132 -384.381524208 -384.381524208 Force two-norm initial, final = 0.509229 8.70435e-12 Force max component initial, final = 0.491133 4.47091e-12 Final line search alpha, max atom move = 1 4.47091e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8706 | 0.8706 | 0.8706 | 0.0 | 85.49 Neigh | 0.034265 | 0.034265 | 0.034265 | 0.0 | 3.36 Comm | 0.025232 | 0.025232 | 0.025232 | 0.0 | 2.48 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.08 Other | | 0.08728 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19515 ave 19515 max 19515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19515 Ave neighs/atom = 168.233 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171125 -384.35046 -384.35046 112.4373 -22.386902 32.840056 326.85874 -384.35046 0 171200 -384.35175 -384.35175 3.2075198 12.842368 2.0973248 -5.3171331 -384.35175 0 171300 -384.35177 -384.35177 0.65377294 1.6162868 1.532111 -1.187079 -384.35177 0 171400 -384.35177 -384.35177 0.18229911 0.2689021 0.11720355 0.16079168 -384.35177 0 171500 -384.35177 -384.35177 -0.056286578 0.18484178 -0.30874477 -0.044956747 -384.35177 0 171600 -384.35177 -384.35177 -0.0058022577 -0.018688194 -0.0049514885 0.0062329098 -384.35177 0 171700 -384.35177 -384.35177 -0.00050671029 -5.3838449e-05 -0.001775618 0.00030932559 -384.35177 0 171800 -384.35177 -384.35177 -8.7785175e-05 6.1626699e-05 -9.4463782e-05 -0.00023051844 -384.35177 0 171900 -384.35177 -384.35177 -1.6621195e-08 -6.8189703e-08 -1.5502539e-09 1.9876373e-08 -384.35177 0 172000 -384.35177 -384.35177 -4.9506668e-10 -7.2774056e-10 -3.7924957e-09 3.0350362e-09 -384.35177 0 172011 -384.35177 -384.35177 -4.5220186e-09 -3.4394557e-08 5.9521917e-09 1.487631e-08 -384.35177 0 Loop time of 1.56473 on 1 procs for 886 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.350464133 -384.351766707 -384.351766707 Force two-norm initial, final = 0.408856 4.60772e-11 Force max component initial, final = 0.394112 4.14843e-11 Final line search alpha, max atom move = 1 4.14843e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3199 | 1.3199 | 1.3199 | 0.0 | 84.35 Neigh | 0.060184 | 0.060184 | 0.060184 | 0.0 | 3.85 Comm | 0.045653 | 0.045653 | 0.045653 | 0.0 | 2.92 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.07 Other | | 0.1377 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19515 ave 19515 max 19515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19515 Ave neighs/atom = 168.233 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172011 -384.32917 -384.32917 82.942025 -20.389081 24.409113 244.80604 -384.32917 0 172100 -384.3299 -384.3299 0.68846852 -3.3565846 -2.0160944 7.4380845 -384.3299 0 172200 -384.3299 -384.3299 0.67503917 -0.19202982 1.1194363 1.0977111 -384.3299 0 172300 -384.3299 -384.3299 0.11298745 0.09251558 0.30279228 -0.056345515 -384.3299 0 172400 -384.3299 -384.3299 -0.0082128604 -0.32791807 0.097399739 0.20587975 -384.3299 0 172500 -384.3299 -384.3299 0.00037107699 0.00043007852 0.00022340489 0.00045974755 -384.3299 0 172600 -384.3299 -384.3299 1.3488349e-07 -8.8374949e-07 -2.0656293e-06 3.3540292e-06 -384.3299 0 172639 -384.3299 -384.3299 5.9330511e-07 4.7240056e-08 -5.376733e-06 7.1094082e-06 -384.3299 0 Loop time of 0.784756 on 1 procs for 628 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.329165783 -384.329904372 -384.329904372 Force two-norm initial, final = 0.306491 1.13799e-08 Force max component initial, final = 0.295241 8.57367e-09 Final line search alpha, max atom move = 1 8.57367e-09 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66255 | 0.66255 | 0.66255 | 0.0 | 84.43 Neigh | 0.028833 | 0.028833 | 0.028833 | 0.0 | 3.67 Comm | 0.022419 | 0.022419 | 0.022419 | 0.0 | 2.86 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.10 Other | | 0.07003 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172639 -384.31455 -384.31455 57.186746 -11.275131 17.560963 165.27441 -384.31455 0 172700 -384.31488 -384.31488 8.5986046 15.651063 0.10122343 10.043528 -384.31488 0 172800 -384.31489 -384.31489 2.1445476 1.9659868 2.269295 2.198361 -384.31489 0 172900 -384.31489 -384.31489 -0.55252414 -0.67733649 -0.14000541 -0.84023052 -384.31489 0 173000 -384.31489 -384.31489 0.071916902 0.6395737 0.3396605 -0.7634835 -384.31489 0 173100 -384.31489 -384.31489 -0.0010497113 -0.00080973923 0.0010545485 -0.0033939432 -384.31489 0 173200 -384.31489 -384.31489 -2.3163059e-06 -6.9250461e-06 1.5980877e-05 -1.6004748e-05 -384.31489 0 173274 -384.31489 -384.31489 -3.8101267e-06 -7.859506e-06 -6.4351471e-07 -2.9273592e-06 -384.31489 0 Loop time of 0.868193 on 1 procs for 635 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.314551984 -384.314892497 -384.314892497 Force two-norm initial, final = 0.206786 1.01858e-08 Force max component initial, final = 0.199358 9.4818e-09 Final line search alpha, max atom move = 1 9.4818e-09 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73621 | 0.73621 | 0.73621 | 0.0 | 84.80 Neigh | 0.027255 | 0.027255 | 0.027255 | 0.0 | 3.14 Comm | 0.021675 | 0.021675 | 0.021675 | 0.0 | 2.50 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.08 Other | | 0.08219 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173274 -384.3069 -384.3069 30.144681 -4.0419155 9.1460127 85.329945 -384.3069 0 173300 -384.30698 -384.30698 -0.86200677 -0.79312154 -1.4959337 -0.29696507 -384.30698 0 173400 -384.30699 -384.30699 -0.048623243 0.060329398 -0.093279075 -0.11292005 -384.30699 0 173500 -384.30699 -384.30699 -0.10606168 0.095427647 0.092857032 -0.50646971 -384.30699 0 173600 -384.30699 -384.30699 -0.0052040126 -0.0028991294 -0.0092847328 -0.0034281757 -384.30699 0 173632 -384.30699 -384.30699 -0.00029748322 -7.2726533e-05 -0.00018699897 -0.00063272416 -384.30699 0 Loop time of 0.583021 on 1 procs for 358 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.306895037 -384.30698854 -384.30698854 Force two-norm initial, final = 0.106671 8.46596e-07 Force max component initial, final = 0.102939 7.63284e-07 Final line search alpha, max atom move = 1 7.63284e-07 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50183 | 0.50183 | 0.50183 | 0.0 | 86.07 Neigh | 0.014358 | 0.014358 | 0.014358 | 0.0 | 2.46 Comm | 0.012905 | 0.012905 | 0.012905 | 0.0 | 2.21 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.08 Other | | 0.05334 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 173632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173632 -384.3065 -384.3065 1.9536387 1.5581983 0.37277997 3.9299377 -384.3065 0 173700 -384.3065 -384.3065 -0.64394488 -0.048667841 0.41962245 -2.3027893 -384.3065 0 173800 -384.3065 -384.3065 0.053616023 0.24930709 -0.024892594 -0.063566432 -384.3065 0 173900 -384.3065 -384.3065 0.0048078639 0.039315786 0.014825517 -0.039717711 -384.3065 0 174000 -384.3065 -384.3065 0.12015138 0.1258094 0.099825719 0.13481902 -384.3065 0 174100 -384.3065 -384.3065 -1.1867034e-05 -6.7593759e-06 0.00012527751 -0.00015411924 -384.3065 0 174200 -384.3065 -384.3065 -3.5983231e-05 -4.2871845e-05 -3.2378871e-05 -3.2698978e-05 -384.3065 0 174300 -384.3065 -384.3065 -1.9586227e-07 2.7735134e-06 -1.5973605e-06 -1.7637397e-06 -384.3065 0 174400 -384.3065 -384.3065 -5.0892127e-09 -1.3934554e-08 -1.3484871e-08 1.2151787e-08 -384.3065 0 174412 -384.3065 -384.3065 -8.849754e-08 -8.8393483e-08 -5.1208175e-08 -1.2589096e-07 -384.3065 0 Loop time of 0.885789 on 1 procs for 780 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.306496595 -384.306503966 -384.306503966 Force two-norm initial, final = 0.00856673 1.9623e-10 Force max component initial, final = 0.00474122 1.51879e-10 Final line search alpha, max atom move = 1 1.51879e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77521 | 0.77521 | 0.77521 | 0.0 | 87.52 Neigh | 0.0034971 | 0.0034971 | 0.0034971 | 0.0 | 0.39 Comm | 0.024303 | 0.024303 | 0.024303 | 0.0 | 2.74 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.10 Other | | 0.0817 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 174412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174412 -384.3137 -384.3137 -27.197356 6.1547943 -9.350877 -78.395985 -384.3137 0 174500 -384.31379 -384.31379 0.89764826 0.2463365 1.4894471 0.95716115 -384.31379 0 174600 -384.31379 -384.31379 0.3468542 0.617076 0.36824693 0.055239666 -384.31379 0 174700 -384.31379 -384.31379 0.40500474 0.29673487 0.85102192 0.067257435 -384.31379 0 174800 -384.31379 -384.31379 -1.3581441 -1.6147274 -1.4928816 -0.96682318 -384.31379 0 174900 -384.31379 -384.31379 -0.52249685 -0.32174589 -0.70008263 -0.54566202 -384.31379 0 175000 -384.31379 -384.31379 -0.065732887 0.056899304 -0.076815161 -0.1772828 -384.31379 0 175100 -384.31379 -384.31379 -0.0072349118 0.041178224 0.024232395 -0.087115354 -384.31379 0 175200 -384.31379 -384.31379 -0.00026945248 -0.0014192317 -0.003059089 0.0036699632 -384.31379 0 175300 -384.31379 -384.31379 0.0002276154 0.00023649329 0.00019161879 0.00025473413 -384.31379 0 175400 -384.31379 -384.31379 2.3333661e-05 2.4116568e-05 3.0054329e-05 1.5830088e-05 -384.31379 0 175482 -384.31379 -384.31379 -6.1766923e-08 3.2974641e-07 2.2613889e-07 -7.4118607e-07 -384.31379 0 Loop time of 1.4589 on 1 procs for 1070 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.31370428 -384.313788565 -384.313788565 Force two-norm initial, final = 0.098427 1.0862e-09 Force max component initial, final = 0.09458 8.94209e-10 Final line search alpha, max atom move = 1 8.94209e-10 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2881 | 1.2881 | 1.2881 | 0.0 | 88.29 Neigh | 0.006953 | 0.006953 | 0.006953 | 0.0 | 0.48 Comm | 0.046898 | 0.046898 | 0.046898 | 0.0 | 3.21 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.0011609 | 0.0011609 | 0.0011609 | 0.0 | 0.08 Other | | 0.1155 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175482 -384.32823 -384.32823 -54.395979 11.0646 -17.7425 -156.51004 -384.32823 0 175500 -384.32849 -384.32849 -3.5796006 -3.1966772 -13.838086 6.2959613 -384.32849 0 175600 -384.32855 -384.32855 1.0260727 0.53125747 0.59499429 1.9519663 -384.32855 0 175700 -384.32855 -384.32855 0.48915433 0.68708946 0.66052348 0.11985006 -384.32855 0 175800 -384.32855 -384.32855 -0.0024118494 -0.44084455 -0.019248029 0.45285703 -384.32855 0 175900 -384.32855 -384.32855 -0.042409504 -0.13527899 -0.076583573 0.084634049 -384.32855 0 176000 -384.32855 -384.32855 0.0043351512 0.021828568 -0.079242161 0.070419046 -384.32855 0 176100 -384.32855 -384.32855 0.0093683634 -0.010252204 -0.033334961 0.071692255 -384.32855 0 176200 -384.32855 -384.32855 0.12817067 0.12108023 0.11269218 0.15073962 -384.32855 0 176300 -384.32855 -384.32855 4.7001043e-05 -5.3767318e-05 4.6488723e-05 0.00014828173 -384.32855 0 176400 -384.32855 -384.32855 -5.5404298e-07 -4.5573346e-06 4.6128854e-06 -1.7176798e-06 -384.32855 0 176494 -384.32855 -384.32855 7.9391913e-09 -5.8412796e-09 1.6350028e-08 1.3308825e-08 -384.32855 0 Loop time of 1.17483 on 1 procs for 1012 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.328228017 -384.328548581 -384.328548581 Force two-norm initial, final = 0.19595 3.13757e-11 Force max component initial, final = 0.188809 1.97222e-11 Final line search alpha, max atom move = 1 1.97222e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0368 | 1.0368 | 1.0368 | 0.0 | 88.25 Neigh | 0.012651 | 0.012651 | 0.012651 | 0.0 | 1.08 Comm | 0.029447 | 0.029447 | 0.029447 | 0.0 | 2.51 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.09 Other | | 0.09464 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176494 -384.34981 -384.34981 -79.46069 17.008188 -23.903423 -231.48683 -384.34981 0 176500 -384.35024 -384.35024 108.57761 12.785631 187.52395 125.42326 -384.35024 0 176600 -384.35051 -384.35051 -2.2939716 0.58352028 -1.1585229 -6.3069121 -384.35051 0 176700 -384.35051 -384.35051 1.2804073 -0.24561101 1.9528035 2.1340295 -384.35051 0 176800 -384.35051 -384.35051 0.048458589 0.030974075 0.039033417 0.075368276 -384.35051 0 176900 -384.35051 -384.35051 0.00019026271 -0.046135079 -0.0057472096 0.052453077 -384.35051 0 177000 -384.35051 -384.35051 -0.0030281635 -0.024221889 0.025386373 -0.010248975 -384.35051 0 177100 -384.35051 -384.35051 0.016311553 0.01196044 0.013886418 0.023087802 -384.35051 0 177200 -384.35051 -384.35051 0.0043096515 0.0048917699 0.0036551354 0.0043820493 -384.35051 0 177300 -384.35051 -384.35051 -2.5155124e-08 -5.8818345e-07 -4.6975566e-07 9.8247374e-07 -384.35051 0 177313 -384.35051 -384.35051 1.0947561e-08 -8.5882813e-08 1.2665019e-07 -7.9246983e-09 -384.35051 0 Loop time of 1.04998 on 1 procs for 819 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.349807719 -384.350510589 -384.350510589 Force two-norm initial, final = 0.289515 3.047e-10 Force max component initial, final = 0.279227 1.52747e-10 Final line search alpha, max atom move = 1 1.52747e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87711 | 0.87711 | 0.87711 | 0.0 | 83.54 Neigh | 0.039926 | 0.039926 | 0.039926 | 0.0 | 3.80 Comm | 0.041017 | 0.041017 | 0.041017 | 0.0 | 3.91 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.09 Other | | 0.09082 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177313 -384.3791 -384.3791 -105.90092 17.8363 -31.683525 -303.85552 -384.3791 0 177400 -384.38032 -384.38032 -2.9995917 -3.9876098 -1.310768 -3.7003974 -384.38032 0 177500 -384.38033 -384.38033 -0.43531173 -0.33103478 -0.34627779 -0.62862263 -384.38033 0 177600 -384.38033 -384.38033 -0.088216474 -0.0060727102 -0.17503312 -0.083543591 -384.38033 0 177700 -384.38033 -384.38033 -0.18631229 -0.18105882 0.50274065 -0.88061871 -384.38033 0 177800 -384.38033 -384.38033 0.17910091 0.10083984 0.21229541 0.22416748 -384.38033 0 177900 -384.38033 -384.38033 -0.05142912 -0.070819212 -0.036994579 -0.046473569 -384.38033 0 178000 -384.38033 -384.38033 -0.0030683486 0.0043793675 -0.0059760247 -0.0076083885 -384.38033 0 178100 -384.38033 -384.38033 -0.00016599628 -0.00092206376 0.00043617833 -1.2103417e-05 -384.38033 0 178200 -384.38033 -384.38033 -0.00035694428 -0.00051793538 -0.00034973813 -0.00020315933 -384.38033 0 178300 -384.38033 -384.38033 -4.9858869e-05 -8.0517279e-05 -5.7999877e-05 -1.1059451e-05 -384.38033 0 178336 -384.38033 -384.38033 -3.669434e-07 -4.5684605e-06 8.1710138e-06 -4.7033836e-06 -384.38033 0 Loop time of 1.40012 on 1 procs for 1023 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.379100114 -384.380326633 -384.380326633 Force two-norm initial, final = 0.379771 1.34349e-08 Force max component initial, final = 0.366459 9.85257e-09 Final line search alpha, max atom move = 1 9.85257e-09 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1856 | 1.1856 | 1.1856 | 0.0 | 84.68 Neigh | 0.047448 | 0.047448 | 0.047448 | 0.0 | 3.39 Comm | 0.060553 | 0.060553 | 0.060553 | 0.0 | 4.32 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.02 Modify | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 0.08 Other | | 0.1051 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 178336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178336 -384.4157 -384.4157 -129.25957 20.23628 -37.163563 -370.85141 -384.4157 0 178400 -384.41751 -384.41751 -3.4964038 -16.028356 4.6704547 0.86868978 -384.41751 0 178500 -384.41756 -384.41756 -0.23615011 -0.55228946 -0.22327317 0.067112294 -384.41756 0 178600 -384.41756 -384.41756 -0.4812007 -0.21984325 -0.50420911 -0.71954974 -384.41756 0 178700 -384.41756 -384.41756 -0.013385747 0.30755909 -0.18840424 -0.15931209 -384.41756 0 178800 -384.41756 -384.41756 0.019456465 0.019231032 0.08060631 -0.041467948 -384.41756 0 178900 -384.41756 -384.41756 0.022331792 0.046465038 -0.033363133 0.053893473 -384.41756 0 178910 -384.41756 -384.41756 0.067205784 0.066829043 0.093831505 0.040956805 -384.41756 0 Loop time of 0.90695 on 1 procs for 574 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.415704986 -384.417558686 -384.417558686 Force two-norm initial, final = 0.46332 0.000148817 Force max component initial, final = 0.44716 0.000113112 Final line search alpha, max atom move = 1 0.000113112 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74517 | 0.74517 | 0.74517 | 0.0 | 82.16 Neigh | 0.030696 | 0.030696 | 0.030696 | 0.0 | 3.38 Comm | 0.033353 | 0.033353 | 0.033353 | 0.0 | 3.68 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.06 Other | | 0.09701 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178910 -384.45924 -384.45924 -149.60202 22.308997 -40.418756 -430.69631 -384.45924 0 179000 -384.46175 -384.46175 -0.091091937 4.7348072 -13.06162 8.0535367 -384.46175 0 179100 -384.46178 -384.46178 -0.19066825 -1.0644537 1.5594471 -1.0669981 -384.46178 0 179200 -384.46178 -384.46178 -0.22283372 -0.42668829 0.3264059 -0.56821878 -384.46178 0 179300 -384.46178 -384.46178 0.19696681 -0.10631979 0.47969126 0.21752896 -384.46178 0 179400 -384.46178 -384.46178 0.054867528 0.053433401 0.052621871 0.058547313 -384.46178 0 179500 -384.46178 -384.46178 0.036959478 0.044607368 0.034824332 0.031446734 -384.46178 0 179600 -384.46178 -384.46178 0.013522587 0.0457533 -0.015713101 0.010527563 -384.46178 0 179700 -384.46178 -384.46178 1.0008179e-05 -9.0972282e-05 -0.00026114289 0.00038213971 -384.46178 0 179800 -384.46178 -384.46178 5.8980296e-07 -1.0662966e-06 3.2709215e-05 -2.987351e-05 -384.46178 0 179900 -384.46178 -384.46178 -1.740602e-07 -7.2279764e-07 -2.5604143e-07 4.5665847e-07 -384.46178 0 179999 -384.46178 -384.46178 -1.8360556e-08 -1.3792205e-08 -1.865667e-09 -3.9423796e-08 -384.46178 0 Loop time of 1.50832 on 1 procs for 1089 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.459239074 -384.461778677 -384.461778677 Force two-norm initial, final = 0.537856 5.95029e-11 Force max component initial, final = 0.519182 4.75288e-11 Final line search alpha, max atom move = 1 4.75288e-11 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2602 | 1.2602 | 1.2602 | 0.0 | 83.55 Neigh | 0.044497 | 0.044497 | 0.044497 | 0.0 | 2.95 Comm | 0.062066 | 0.062066 | 0.062066 | 0.0 | 4.11 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.07 Other | | 0.1403 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179999 -384.50934 -384.50934 -167.49285 20.119136 -41.588155 -481.00952 -384.50934 0 180000 -384.50946 -384.50946 144.39375 234.74332 196.54554 1.8923872 -384.50946 0 180100 -384.51253 -384.51253 34.797853 51.897002 27.327156 25.169403 -384.51253 0 180200 -384.51256 -384.51256 -0.70390875 -0.67887147 -0.45985745 -0.97299731 -384.51256 0 180300 -384.51256 -384.51256 -0.0089697517 -0.024665555 0.016570242 -0.018813941 -384.51256 0 180400 -384.51256 -384.51256 -0.10201929 -0.13978479 -0.053876475 -0.1123966 -384.51256 0 180439 -384.51256 -384.51256 -0.00065170022 -0.010633306 0.0019625412 0.0067156646 -384.51256 0 Loop time of 0.715691 on 1 procs for 440 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.509335085 -384.512555998 -384.512555998 Force two-norm initial, final = 0.600275 2.5384e-05 Force max component initial, final = 0.579657 1.28075e-05 Final line search alpha, max atom move = 1 1.28075e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55668 | 0.55668 | 0.55668 | 0.0 | 77.78 Neigh | 0.09047 | 0.09047 | 0.09047 | 0.0 | 12.64 Comm | 0.015049 | 0.015049 | 0.015049 | 0.0 | 2.10 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.06 Other | | 0.05298 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180439 -384.56505 -384.56505 -181.05484 13.558795 -39.340924 -517.38238 -384.56505 0 180500 -384.56943 -384.56943 -8.7777921 -1.0663601 7.6143928 -32.881409 -384.56943 0 180600 -384.56953 -384.56953 -0.14913577 -0.22644764 -0.37699034 0.15603068 -384.56953 0 180700 -384.56953 -384.56953 0.20879531 0.19844247 0.21091028 0.21703318 -384.56953 0 180800 -384.56953 -384.56953 0.039930737 -0.019722849 0.079723325 0.059791736 -384.56953 0 180900 -384.56953 -384.56953 6.6401217e-05 0.00010249099 4.6427847e-05 5.0284815e-05 -384.56953 0 181000 -384.56953 -384.56953 1.0789831e-05 -5.257218e-06 2.5877056e-05 1.1749655e-05 -384.56953 0 181100 -384.56953 -384.56953 2.3765656e-08 1.7668523e-08 3.3256351e-08 2.0372094e-08 -384.56953 0 181108 -384.56953 -384.56953 1.8826794e-08 1.4020677e-08 1.7993574e-08 2.4466132e-08 -384.56953 0 Loop time of 0.687653 on 1 procs for 669 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 = -384.565045409 -384.569531545 -384.569531545 Force two-norm initial, final = 0.645132 4.29566e-11 Force max component initial, final = 0.623286 2.94793e-11 Final line search alpha, max atom move = 1 2.94793e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56064 | 0.56064 | 0.56064 | 0.0 | 81.53 Neigh | 0.050195 | 0.050195 | 0.050195 | 0.0 | 7.30 Comm | 0.020576 | 0.020576 | 0.020576 | 0.0 | 2.99 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.09 Other | | 0.05552 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181108 -384.6251 -384.6251 -187.37151 4.4243295 -32.182801 -534.35605 -384.6251 0 181200 -384.62916 -384.62916 9.4380099 10.718343 -6.5022627 24.097949 -384.62916 0 181300 -384.62921 -384.62921 0.50942623 1.0585942 0.85922721 -0.3895427 -384.62921 0 181400 -384.62921 -384.62921 0.6429156 0.8561261 0.13449815 0.93812254 -384.62921 0 181500 -384.62921 -384.62921 0.02344843 0.042956918 0.07401149 -0.046623119 -384.62921 0 181600 -384.62921 -384.62921 -0.11665779 -0.1186632 -0.09958022 -0.13172993 -384.62921 0 181700 -384.62921 -384.62921 0.0081331434 0.033422797 0.030768306 -0.039791673 -384.62921 0 181800 -384.62921 -384.62921 0.0012283864 -0.0023943478 -0.0020810082 0.0081605152 -384.62921 0 181900 -384.62921 -384.62921 -1.1373361e-06 3.1819098e-05 -3.1809631e-05 -3.4214756e-06 -384.62921 0 181979 -384.62921 -384.62921 1.1027998e-08 1.9428778e-08 9.375664e-09 4.2795517e-09 -384.62921 0 Loop time of 0.846451 on 1 procs for 871 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 = -384.625098916 -384.629207282 -384.629207282 Force two-norm initial, final = 0.665791 6.59789e-11 Force max component initial, final = 0.643511 2.33844e-11 Final line search alpha, max atom move = 1 2.33844e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70629 | 0.70629 | 0.70629 | 0.0 | 83.44 Neigh | 0.037987 | 0.037987 | 0.037987 | 0.0 | 4.49 Comm | 0.032174 | 0.032174 | 0.032174 | 0.0 | 3.80 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.10 Other | | 0.06905 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19459 ave 19459 max 19459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19459 Ave neighs/atom = 167.75 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181979 -384.68528 -384.68528 -184.85868 -9.6142449 -19.312558 -525.64923 -384.68528 0 182000 -384.68886 -384.68886 19.031147 19.755982 26.901989 10.435468 -384.68886 0 182100 -384.6893 -384.6893 -1.8658237 -1.7888284 -2.5311615 -1.2774811 -384.6893 0 182200 -384.68932 -384.68932 -0.23866574 -0.22896663 -0.1818452 -0.30518539 -384.68932 0 182300 -384.68932 -384.68932 -0.058878107 -0.031137691 -0.054630079 -0.09086655 -384.68932 0 182400 -384.68932 -384.68932 0.003515951 0.018312793 0.007473657 -0.015238597 -384.68932 0 182500 -384.68932 -384.68932 0.00022478275 0.00094499415 0.00095654024 -0.0012271862 -384.68932 0 182590 -384.68932 -384.68932 0.00054305596 0.00011456684 6.6180618e-05 0.0014484204 -384.68932 0 Loop time of 0.716569 on 1 procs for 611 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.685284651 -384.68932125 -384.68932125 Force two-norm initial, final = 0.654732 1.84662e-06 Force max component initial, final = 0.63281 1.74411e-06 Final line search alpha, max atom move = 1 1.74411e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59307 | 0.59307 | 0.59307 | 0.0 | 82.77 Neigh | 0.038354 | 0.038354 | 0.038354 | 0.0 | 5.35 Comm | 0.018636 | 0.018636 | 0.018636 | 0.0 | 2.60 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.08 Other | | 0.06583 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19467 ave 19467 max 19467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19467 Ave neighs/atom = 167.819 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182590 -384.7425 -384.7425 -171.58856 -28.723848 0.003883846 -486.04571 -384.7425 0 182600 -384.74509 -384.74509 104.52543 -101.32971 236.07208 178.83392 -384.74509 0 182700 -384.74597 -384.74597 -10.431337 -15.975349 -2.2474682 -13.071194 -384.74597 0 182800 -384.746 -384.746 3.0392209 1.9070826 4.1048966 3.1056835 -384.746 0 182900 -384.746 -384.746 -0.17136947 -0.17711875 -0.1511891 -0.18580056 -384.746 0 183000 -384.746 -384.746 -0.00038540193 -0.00017798172 -0.00046760111 -0.00051062296 -384.746 0 183100 -384.746 -384.746 -8.1884687e-05 -5.33181e-05 -0.00010613836 -8.6197596e-05 -384.746 0 183200 -384.746 -384.746 -1.1284195e-07 7.1523479e-07 -2.9092059e-06 1.8554453e-06 -384.746 0 183275 -384.746 -384.746 1.1509886e-08 5.6738473e-09 9.3899194e-09 1.9465891e-08 -384.746 0 Loop time of 0.975207 on 1 procs for 685 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.742500428 -384.745996782 -384.745996782 Force two-norm initial, final = 0.606332 3.53105e-11 Force max component initial, final = 0.584946 2.34324e-11 Final line search alpha, max atom move = 1 2.34324e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84157 | 0.84157 | 0.84157 | 0.0 | 86.30 Neigh | 0.039775 | 0.039775 | 0.039775 | 0.0 | 4.08 Comm | 0.021333 | 0.021333 | 0.021333 | 0.0 | 2.19 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.07 Other | | 0.07164 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183275 -384.79245 -384.79245 -147.29706 -52.554089 25.542082 -414.87919 -384.79245 0 183300 -384.79484 -384.79484 -6.5830279 0.051226505 -6.5053515 -13.294959 -384.79484 0 183400 -384.795 -384.795 -0.6322318 0.94910118 -0.29146147 -2.5543351 -384.795 0 183500 -384.79501 -384.79501 -0.32286947 -0.20840209 -1.1460073 0.38580095 -384.79501 0 183600 -384.79501 -384.79501 -0.1858528 0.42954088 -0.38480687 -0.60229241 -384.79501 0 183700 -384.79501 -384.79501 0.080899007 -0.014857892 0.21227674 0.04527817 -384.79501 0 183800 -384.79501 -384.79501 0.016404077 0.01578208 0.028593879 0.004836273 -384.79501 0 183900 -384.79501 -384.79501 0.00049969291 0.00049671949 0.00065376174 0.00034859749 -384.79501 0 184000 -384.79501 -384.79501 6.6564718e-07 -1.8016921e-05 -1.8153778e-05 3.8167641e-05 -384.79501 0 184100 -384.79501 -384.79501 -2.0048779e-09 5.2640115e-10 -1.3287567e-08 6.7465326e-09 -384.79501 0 184149 -384.79501 -384.79501 -5.8391012e-08 -7.8599157e-08 -6.1261995e-08 -3.5311884e-08 -384.79501 0 Loop time of 1.62331 on 1 procs for 874 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.792446909 -384.795006147 -384.795006147 Force two-norm initial, final = 0.521713 1.2779e-10 Force max component initial, final = 0.499158 9.45333e-11 Final line search alpha, max atom move = 1 9.45333e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3721 | 1.3721 | 1.3721 | 0.0 | 84.53 Neigh | 0.098228 | 0.098228 | 0.098228 | 0.0 | 6.05 Comm | 0.043167 | 0.043167 | 0.043167 | 0.0 | 2.66 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.06 Other | | 0.1086 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 71 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184149 -384.83126 -384.83126 -114.15877 -84.663878 55.593296 -313.40573 -384.83126 0 184200 -384.83267 -384.83267 -1.6145879 3.1000854 -3.7447618 -4.1990872 -384.83267 0 184300 -384.83272 -384.83272 5.4387413 8.5680449 0.87262522 6.8755538 -384.83272 0 184400 -384.83273 -384.83273 0.73409714 1.1658097 0.019112011 1.0173697 -384.83273 0 184500 -384.83273 -384.83273 0.2002147 0.15888712 0.41523865 0.026518314 -384.83273 0 184600 -384.83273 -384.83273 -0.003851937 -0.018353246 0.035071275 -0.028273841 -384.83273 0 184700 -384.83273 -384.83273 -1.8928079e-05 -2.9878274e-05 -0.00014258728 0.00011568132 -384.83273 0 184800 -384.83273 -384.83273 -3.3633769e-06 1.614765e-05 -5.1218711e-06 -2.111591e-05 -384.83273 0 184900 -384.83273 -384.83273 -1.6685274e-08 -1.0124392e-08 -1.7821799e-08 -2.2109631e-08 -384.83273 0 185000 -384.83273 -384.83273 1.1728386e-08 4.5829733e-09 2.073684e-08 9.8653434e-09 -384.83273 0 185014 -384.83273 -384.83273 1.4307096e-08 4.7857758e-09 2.5184146e-08 1.2951366e-08 -384.83273 0 Loop time of 1.07469 on 1 procs for 865 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.831259754 -384.832725775 -384.832725775 Force two-norm initial, final = 0.409232 3.48101e-11 Force max component initial, final = 0.376985 3.02829e-11 Final line search alpha, max atom move = 1 3.02829e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91849 | 0.91849 | 0.91849 | 0.0 | 85.47 Neigh | 0.045578 | 0.045578 | 0.045578 | 0.0 | 4.24 Comm | 0.027051 | 0.027051 | 0.027051 | 0.0 | 2.52 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.08 Other | | 0.0825 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185014 -384.85462 -384.85462 -68.711117 -107.94955 87.319674 -185.50347 -384.85462 0 185100 -384.85533 -384.85533 -0.52430949 0.41643134 -1.7130545 -0.27630532 -384.85533 0 185200 -384.85533 -384.85533 -0.034977376 -0.088929949 -0.37697089 0.36096871 -384.85533 0 185300 -384.85533 -384.85533 0.10428116 -0.022821043 0.11330078 0.22236375 -384.85533 0 185400 -384.85533 -384.85533 0.057582503 0.079733949 0.049779023 0.043234538 -384.85533 0 185500 -384.85533 -384.85533 7.5924034e-05 1.9879657e-05 0.00012720855 8.0683889e-05 -384.85533 0 185600 -384.85533 -384.85533 4.8432057e-07 4.6388725e-06 1.4806763e-06 -4.666587e-06 -384.85533 0 185700 -384.85533 -384.85533 1.1033599e-08 2.1314861e-07 9.7716004e-08 -2.7776381e-07 -384.85533 0 185790 -384.85533 -384.85533 8.5465009e-09 1.6789951e-08 1.4550701e-08 -5.7011487e-09 -384.85533 0 Loop time of 1.08868 on 1 procs for 776 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.854620881 -384.855334741 -384.855334741 Force two-norm initial, final = 0.285522 2.76581e-11 Force max component initial, final = 0.223098 2.01931e-11 Final line search alpha, max atom move = 1 2.01931e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93127 | 0.93127 | 0.93127 | 0.0 | 85.54 Neigh | 0.024589 | 0.024589 | 0.024589 | 0.0 | 2.26 Comm | 0.024303 | 0.024303 | 0.024303 | 0.0 | 2.23 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.08 Other | | 0.1075 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185790 -384.86151 -384.86151 -19.988539 -124.45097 116.05718 -51.571832 -384.86151 0 185800 -384.86159 -384.86159 32.680585 36.409477 31.212967 30.419311 -384.86159 0 185900 -384.8616 -384.8616 0.68485792 1.4625821 1.2919148 -0.69992318 -384.8616 0 186000 -384.86161 -384.86161 0.50733829 0.6350548 0.83333412 0.053625951 -384.86161 0 186100 -384.86161 -384.86161 0.11564537 0.1037291 0.061470506 0.1817365 -384.86161 0 186200 -384.86161 -384.86161 0.24184985 0.20987082 0.45270416 0.062974566 -384.86161 0 186300 -384.86161 -384.86161 0.00045315186 -0.0036918533 0.0031376502 0.0019136586 -384.86161 0 186400 -384.86161 -384.86161 3.4455058e-05 3.5647587e-05 1.8731353e-05 4.8986232e-05 -384.86161 0 186500 -384.86161 -384.86161 8.7855569e-08 -9.130327e-08 2.227285e-07 1.3214147e-07 -384.86161 0 186600 -384.86161 -384.86161 -5.8345733e-08 -6.6247049e-08 -6.9675525e-08 -3.9114623e-08 -384.86161 0 186616 -384.86161 -384.86161 -2.3584085e-08 -2.9015916e-08 -2.7795743e-08 -1.3940597e-08 -384.86161 0 Loop time of 0.985211 on 1 procs for 826 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.861514153 -384.861605375 -384.861605375 Force two-norm initial, final = 0.214853 5.27618e-11 Force max component initial, final = 0.149658 3.48997e-11 Final line search alpha, max atom move = 1 3.48997e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87596 | 0.87596 | 0.87596 | 0.0 | 88.91 Neigh | 0.0072279 | 0.0072279 | 0.0072279 | 0.0 | 0.73 Comm | 0.023765 | 0.023765 | 0.023765 | 0.0 | 2.41 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.09 Other | | 0.07721 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 186616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186616 -384.85356 -384.85356 23.646766 -135.5614 138.49151 68.010183 -384.85356 0 186700 -384.85368 -384.85368 -1.2861536 -0.12102318 -1.6936128 -2.0438247 -384.85368 0 186800 -384.85368 -384.85368 -0.58420957 -0.44292194 -1.056568 -0.2531388 -384.85368 0 186900 -384.85368 -384.85368 -0.35638812 -0.17279063 -0.31063885 -0.58573489 -384.85368 0 187000 -384.85368 -384.85368 0.024635796 0.026638642 -0.022245664 0.069514411 -384.85368 0 187100 -384.85368 -384.85368 0.018479382 -0.0062903558 0.008652259 0.053076242 -384.85368 0 187200 -384.85368 -384.85368 0.058214865 0.074750623 0.071039816 0.028854157 -384.85368 0 187250 -384.85368 -384.85368 0.0046564745 0.012272341 0.0052825965 -0.0035855138 -384.85368 0 Loop time of 0.819304 on 1 procs for 634 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.853559849 -384.85368464 -384.85368464 Force two-norm initial, final = 0.248236 3.54766e-05 Force max component initial, final = 0.166538 1.47624e-05 Final line search alpha, max atom move = 1 1.47624e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71964 | 0.71964 | 0.71964 | 0.0 | 87.84 Neigh | 0.0073457 | 0.0073457 | 0.0073457 | 0.0 | 0.90 Comm | 0.018175 | 0.018175 | 0.018175 | 0.0 | 2.22 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.09 Other | | 0.0733 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187250 -384.83183 -384.83183 67.476976 23.410956 -5.5672089 184.58718 -384.83183 0 187300 -384.83212 -384.83212 0.17075899 9.3904267 -2.572665 -6.3054848 -384.83212 0 187400 -384.83215 -384.83215 -0.26814136 -0.75269348 -0.76951607 0.71778547 -384.83215 0 187500 -384.83215 -384.83215 -0.32301669 -0.27621014 -0.23013312 -0.46270682 -384.83215 0 187600 -384.83215 -384.83215 -0.16977792 -0.15521171 -0.24546234 -0.1086597 -384.83215 0 187697 -384.83215 -384.83215 0.0032737857 -0.0063275529 0.0045747819 0.011574128 -384.83215 0 Loop time of 0.531898 on 1 procs for 447 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.831834211 -384.832146855 -384.832146855 Force two-norm initial, final = 0.232152 2.64487e-05 Force max component initial, final = 0.221976 1.39171e-05 Final line search alpha, max atom move = 1 1.39171e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44713 | 0.44713 | 0.44713 | 0.0 | 84.06 Neigh | 0.025933 | 0.025933 | 0.025933 | 0.0 | 4.88 Comm | 0.014877 | 0.014877 | 0.014877 | 0.0 | 2.80 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.09 Other | | 0.04334 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187697 -384.80895 -384.80895 70.9373 -126.26768 140.20963 198.86995 -384.80895 0 187700 -384.80903 -384.80903 51.275394 46.31402 46.355317 61.156844 -384.80903 0 187725 -384.80949 -384.80949 -74.642406 -46.453841 -80.963481 -96.509897 -384.80949 0 Loop time of 0.0548079 on 1 procs for 28 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.808947151 -384.80949483 -384.80949483 Force two-norm initial, final = 0.336096 0.161567 Force max component initial, final = 0.239174 0.11606 Final line search alpha, max atom move = 3.31338e-07 3.84551e-08 Iterations, force evaluations = 28 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039629 | 0.039629 | 0.039629 | 0.0 | 72.31 Neigh | 0.009326 | 0.009326 | 0.009326 | 0.0 | 17.02 Comm | 0.0018895 | 0.0018895 | 0.0018895 | 0.0 | 3.45 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.09 Other | | 0.003901 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 187725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187725 -384.78119 -384.78119 12.540077 -168.52595 56.013519 150.13267 -384.78119 0 187748 -384.78162 -384.78162 73.8512 135.07215 -119.94056 206.42201 -384.78162 0 Loop time of 0.0848322 on 1 procs for 23 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.781189928 -384.781622673 -384.781622673 Force two-norm initial, final = 0.291987 0.332811 Force max component initial, final = 0.20272 0.248293 Final line search alpha, max atom move = 7.68184e-08 1.90735e-08 Iterations, force evaluations = 23 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055581 | 0.055581 | 0.055581 | 0.0 | 65.52 Neigh | 0.020401 | 0.020401 | 0.020401 | 0.0 | 24.05 Comm | 0.0031915 | 0.0031915 | 0.0031915 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.07 Other | | 0.0056 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187748 -384.75056 -384.75056 170.25582 22.560863 11.725905 476.48069 -384.75056 0 187800 -384.75303 -384.75303 23.861271 74.504591 -36.759354 33.838574 -384.75303 0 187900 -384.75328 -384.75328 -2.4535642 -4.9215223 -0.29715227 -2.1420181 -384.75328 0 188000 -384.75329 -384.75329 0.88295828 0.56316331 2.440948 -0.35523649 -384.75329 0 188100 -384.75329 -384.75329 -0.0083632437 -0.082624087 0.25059777 -0.19306341 -384.75329 0 188200 -384.75329 -384.75329 2.9553509e-05 -4.4890689e-05 -4.3500988e-05 0.0001770522 -384.75329 0 188300 -384.75329 -384.75329 -6.3863929e-06 -2.9103775e-05 -4.6664788e-05 5.6609385e-05 -384.75329 0 188400 -384.75329 -384.75329 -1.2372543e-06 -1.7035549e-06 -2.5204215e-06 5.1221343e-07 -384.75329 0 188491 -384.75329 -384.75329 4.0725611e-08 4.6411605e-09 5.0008756e-08 6.7526916e-08 -384.75329 0 Loop time of 0.858445 on 1 procs for 743 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 = -384.750559542 -384.75328736 -384.75328736 Force two-norm initial, final = 0.588678 1.01774e-10 Force max component initial, final = 0.573114 8.12024e-11 Final line search alpha, max atom move = 1 8.12024e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70783 | 0.70783 | 0.70783 | 0.0 | 82.45 Neigh | 0.043795 | 0.043795 | 0.043795 | 0.0 | 5.10 Comm | 0.024461 | 0.024461 | 0.024461 | 0.0 | 2.85 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.10 Other | | 0.08137 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188491 -384.72561 -384.72561 87.906251 -91.03458 109.06578 245.68756 -384.72561 0 188500 -384.72623 -384.72623 26.696592 21.493767 30.132507 28.463501 -384.72623 0 188600 -384.72643 -384.72643 -0.29207804 0.88267073 0.17757282 -1.9364777 -384.72643 0 188700 -384.72644 -384.72644 0.47404544 0.72446959 0.36302942 0.3346373 -384.72644 0 188800 -384.72644 -384.72644 0.022535402 0.0217555 0.0052436582 0.040607049 -384.72644 0 188900 -384.72644 -384.72644 -0.13284232 -0.10349358 -0.13795408 -0.15707929 -384.72644 0 189000 -384.72644 -384.72644 0.0024314611 0.018367359 0.014192274 -0.02526525 -384.72644 0 189100 -384.72644 -384.72644 0.068694745 0.050985371 0.042193164 0.1129057 -384.72644 0 189200 -384.72644 -384.72644 0.031323634 0.009225088 0.031828897 0.052916915 -384.72644 0 189300 -384.72644 -384.72644 -6.2280712e-06 -1.1504433e-05 -7.3183699e-06 1.3858877e-07 -384.72644 0 189400 -384.72644 -384.72644 9.410322e-08 -2.5902361e-07 4.2070752e-07 1.2062574e-07 -384.72644 0 189485 -384.72644 -384.72644 1.9024969e-09 -3.2305924e-09 2.4992037e-10 8.6881626e-09 -384.72644 0 Loop time of 1.07032 on 1 procs for 994 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.725609185 -384.726436996 -384.726436996 Force two-norm initial, final = 0.350696 1.34662e-11 Force max component initial, final = 0.295585 1.04515e-11 Final line search alpha, max atom move = 1 1.04515e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92656 | 0.92656 | 0.92656 | 0.0 | 86.57 Neigh | 0.017306 | 0.017306 | 0.017306 | 0.0 | 1.62 Comm | 0.029867 | 0.029867 | 0.029867 | 0.0 | 2.79 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 0.10 Other | | 0.09533 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189485 -384.703 -384.703 75.520086 -71.520577 88.028316 210.05252 -384.703 0 189500 -384.70352 -384.70352 -3.8150155 -1.7594243 8.7780124 -18.463635 -384.70352 0 189600 -384.7036 -384.7036 -0.14757815 -1.7741828 0.91503572 0.41641267 -384.7036 0 189700 -384.7036 -384.7036 -1.0725896 -1.242703 -1.2730251 -0.70204058 -384.7036 0 189800 -384.7036 -384.7036 -0.030076274 0.020057421 -0.080787401 -0.029498843 -384.7036 0 189900 -384.7036 -384.7036 -0.080113198 -0.10935693 -0.087176192 -0.043806468 -384.7036 0 190000 -384.7036 -384.7036 0.002292226 0.0026249308 0.0016117504 0.0026399968 -384.7036 0 190100 -384.7036 -384.7036 1.0793619e-07 6.6316363e-07 -9.2455979e-07 5.8520474e-07 -384.7036 0 190193 -384.7036 -384.7036 2.3622734e-08 5.087659e-08 -6.5011932e-09 2.6492805e-08 -384.7036 0 Loop time of 0.795689 on 1 procs for 708 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 = -384.702998854 -384.703600449 -384.703600449 Force two-norm initial, final = 0.295194 7.24884e-11 Force max component initial, final = 0.252746 6.12339e-11 Final line search alpha, max atom move = 1 6.12339e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67262 | 0.67262 | 0.67262 | 0.0 | 84.53 Neigh | 0.022236 | 0.022236 | 0.022236 | 0.0 | 2.79 Comm | 0.033742 | 0.033742 | 0.033742 | 0.0 | 4.24 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.09 Other | | 0.06617 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190193 -384.68567 -384.68567 58.760264 -49.578903 64.787783 161.07191 -384.68567 0 190200 -384.68593 -384.68593 -19.098605 -3.5356849 -23.528738 -30.231391 -384.68593 0 190300 -384.68602 -384.68602 -0.1801102 -0.040836627 0.077875572 -0.57736956 -384.68602 0 190400 -384.68602 -384.68602 -0.25852655 -0.52792369 0.025260952 -0.2729169 -384.68602 0 190500 -384.68602 -384.68602 0.068586123 0.052956453 0.053963182 0.098838735 -384.68602 0 190511 -384.68602 -384.68602 -0.010824689 -0.018807135 0.057819131 -0.071486062 -384.68602 0 Loop time of 0.390954 on 1 procs for 318 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 = -384.685673866 -384.686024279 -384.686024279 Force two-norm initial, final = 0.223327 0.000125455 Force max component initial, final = 0.193832 8.602e-05 Final line search alpha, max atom move = 1 8.602e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32263 | 0.32263 | 0.32263 | 0.0 | 82.52 Neigh | 0.02653 | 0.02653 | 0.02653 | 0.0 | 6.79 Comm | 0.011047 | 0.011047 | 0.011047 | 0.0 | 2.83 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.08 Other | | 0.0303 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190511 -384.67458 -384.67458 38.25625 -26.850487 40.934361 100.68488 -384.67458 0 190600 -384.67472 -384.67472 0.012993747 0.60506233 -0.54906352 -0.017017571 -384.67472 0 190700 -384.67472 -384.67472 -0.11269513 -0.53179062 -0.18250655 0.37621178 -384.67472 0 190800 -384.67472 -384.67472 -0.20203869 -0.37680525 -0.062355948 -0.16695487 -384.67472 0 190900 -384.67472 -384.67472 -0.0098834001 0.060269018 0.015344571 -0.10526379 -384.67472 0 191000 -384.67472 -384.67472 0.0026368247 0.0024215734 0.0036784458 0.0018104548 -384.67472 0 191100 -384.67472 -384.67472 3.6888941e-07 1.6061784e-06 -2.5428865e-06 2.0433763e-06 -384.67472 0 191131 -384.67472 -384.67472 -3.0761365e-07 -4.2635428e-07 -2.3852466e-07 -2.5796199e-07 -384.67472 0 Loop time of 0.721073 on 1 procs for 620 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 = -384.674577801 -384.674718638 -384.674718638 Force two-norm initial, final = 0.138611 7.31038e-10 Force max component initial, final = 0.121174 5.13178e-10 Final line search alpha, max atom move = 1 5.13178e-10 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62387 | 0.62387 | 0.62387 | 0.0 | 86.52 Neigh | 0.011147 | 0.011147 | 0.011147 | 0.0 | 1.55 Comm | 0.020076 | 0.020076 | 0.020076 | 0.0 | 2.78 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.10 Other | | 0.06516 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 191131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191131 -384.67118 -384.67118 11.888918 -9.9807168 13.073861 32.57361 -384.67118 0 191200 -384.6712 -384.6712 0.37889849 -0.28372003 0.20060803 1.2198075 -384.6712 0 191300 -384.6712 -384.6712 0.25236401 0.061763485 0.34105271 0.35427584 -384.6712 0 191400 -384.6712 -384.6712 0.20077353 0.55316112 0.2522151 -0.20305564 -384.6712 0 191500 -384.6712 -384.6712 0.20810156 0.15788121 0.15318974 0.31323373 -384.6712 0 191600 -384.6712 -384.6712 -0.016338649 -0.026899913 -0.0086790608 -0.013436974 -384.6712 0 191700 -384.6712 -384.6712 0.00040644171 -1.7253318e-05 0.0013705076 -0.00013392916 -384.6712 0 191791 -384.6712 -384.6712 -2.6018688e-07 -5.6743613e-07 -1.0644432e-06 8.513187e-07 -384.6712 0 Loop time of 0.711922 on 1 procs for 660 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 = -384.67117899 -384.671198546 -384.671198546 Force two-norm initial, final = 0.0455787 6.44911e-09 Force max component initial, final = 0.0392047 1.28115e-09 Final line search alpha, max atom move = 1 1.28115e-09 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.625 | 0.625 | 0.625 | 0.0 | 87.79 Neigh | 0.0040262 | 0.0040262 | 0.0040262 | 0.0 | 0.57 Comm | 0.019251 | 0.019251 | 0.019251 | 0.0 | 2.70 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.10 Other | | 0.06281 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 191791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191791 -384.67487 -384.67487 -11.896889 10.313658 -12.423521 -33.580803 -384.67487 0 191800 -384.67488 -384.67488 0.92078252 -1.0442303 5.6102103 -1.8036324 -384.67488 0 191900 -384.67489 -384.67489 0.27693571 0.16483415 0.42185961 0.24411338 -384.67489 0 192000 -384.67489 -384.67489 0.58237313 0.82533057 0.083172163 0.83861666 -384.67489 0 192100 -384.67489 -384.67489 0.083197638 0.04003653 0.11417395 0.095382431 -384.67489 0 192200 -384.67489 -384.67489 0.0098147612 -0.019286503 0.070371587 -0.021640801 -384.67489 0 192300 -384.67489 -384.67489 -1.6531541e-05 1.1521277e-05 -6.2030927e-05 9.1502652e-07 -384.67489 0 192400 -384.67489 -384.67489 3.3339582e-06 6.5689882e-06 5.5164447e-07 2.8812421e-06 -384.67489 0 192500 -384.67489 -384.67489 3.2524208e-09 -4.2434609e-08 1.56571e-09 5.0626161e-08 -384.67489 0 192533 -384.67489 -384.67489 -3.5640778e-09 -5.4734329e-09 -2.8051843e-09 -2.4136162e-09 -384.67489 0 Loop time of 0.862175 on 1 procs for 742 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.674870455 -384.674890191 -384.674890191 Force two-norm initial, final = 0.0464268 1.15398e-11 Force max component initial, final = 0.0404177 6.58753e-12 Final line search alpha, max atom move = 1 6.58753e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76911 | 0.76911 | 0.76911 | 0.0 | 89.21 Neigh | 0.003063 | 0.003063 | 0.003063 | 0.0 | 0.36 Comm | 0.020877 | 0.020877 | 0.020877 | 0.0 | 2.42 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.09 Other | | 0.06819 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192533 -384.68587 -384.68587 -36.22176 27.880623 -38.858234 -97.687668 -384.68587 0 192600 -384.686 -384.686 1.5814104 2.3429653 0.52550246 1.8757636 -384.686 0 192700 -384.686 -384.686 0.26788113 -0.3268299 0.29962435 0.83084895 -384.686 0 192800 -384.686 -384.686 0.31663547 0.46566247 0.21199734 0.27224661 -384.686 0 192900 -384.686 -384.686 -0.042495315 -0.13963877 -0.31085006 0.32300289 -384.686 0 193000 -384.686 -384.686 -0.0068483117 -0.0055151965 -0.0085480725 -0.0064816662 -384.686 0 193100 -384.686 -384.686 -1.3840062e-05 -7.4011484e-05 -9.466674e-05 0.00012715804 -384.686 0 193200 -384.686 -384.686 3.0564873e-06 -3.1487219e-07 -1.2320509e-06 1.0716385e-05 -384.686 0 193300 -384.686 -384.686 -5.9684434e-09 4.4795734e-08 -6.2458403e-08 -2.4266051e-10 -384.686 0 193310 -384.686 -384.686 -4.2827352e-08 4.9918393e-08 -1.1177769e-07 -6.6622763e-08 -384.686 0 Loop time of 0.866704 on 1 procs for 777 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 = -384.685868194 -384.686003942 -384.686003942 Force two-norm initial, final = 0.134635 1.70107e-10 Force max component initial, final = 0.117574 1.34528e-10 Final line search alpha, max atom move = 1 1.34528e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75831 | 0.75831 | 0.75831 | 0.0 | 87.49 Neigh | 0.013668 | 0.013668 | 0.013668 | 0.0 | 1.58 Comm | 0.022445 | 0.022445 | 0.022445 | 0.0 | 2.59 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.09 Other | | 0.07135 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193310 -384.70301 -384.70301 -55.548547 49.274902 -61.302143 -154.6184 -384.70301 0 193400 -384.70334 -384.70334 0.050364157 0.58137493 2.1176353 -2.5479177 -384.70334 0 193500 -384.70335 -384.70335 -0.58080325 -1.0832286 -0.020399645 -0.63878148 -384.70335 0 193600 -384.70335 -384.70335 0.028951691 0.0237066 0.017178816 0.045969658 -384.70335 0 193700 -384.70335 -384.70335 -0.0015187944 -0.0071452703 0.0056010124 -0.0030121252 -384.70335 0 193800 -384.70335 -384.70335 -1.3321724e-07 -2.4436469e-07 5.8862086e-08 -2.1414911e-07 -384.70335 0 193900 -384.70335 -384.70335 -1.3021925e-07 -9.2321822e-09 -1.24251e-07 -2.5717456e-07 -384.70335 0 193910 -384.70335 -384.70335 -4.997777e-10 -1.4762195e-09 -8.788582e-11 6.4772249e-11 -384.70335 0 Loop time of 0.664531 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.703007151 -384.703345693 -384.703345693 Force two-norm initial, final = 0.214559 8.27197e-12 Force max component initial, final = 0.186084 1.77628e-12 Final line search alpha, max atom move = 1 1.77628e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56022 | 0.56022 | 0.56022 | 0.0 | 84.30 Neigh | 0.027679 | 0.027679 | 0.027679 | 0.0 | 4.17 Comm | 0.019047 | 0.019047 | 0.019047 | 0.0 | 2.87 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.09 Other | | 0.05682 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193910 -384.72568 -384.72568 -72.392114 67.969229 -83.255521 -201.89005 -384.72568 0 194000 -384.72626 -384.72626 -9.2835102 -7.0449586 -9.8442112 -10.961361 -384.72626 0 194100 -384.72626 -384.72626 0.53714833 0.62184777 1.2981498 -0.30855256 -384.72626 0 194200 -384.72626 -384.72626 0.4523788 0.23517735 0.87030232 0.25165673 -384.72626 0 194300 -384.72626 -384.72626 0.020918664 0.22733656 -0.10914251 -0.055438062 -384.72626 0 194400 -384.72626 -384.72626 0.072755638 0.067430803 0.09871948 0.052116631 -384.72626 0 194500 -384.72626 -384.72626 -0.014222086 0.0024520694 -0.022398108 -0.022720218 -384.72626 0 194600 -384.72626 -384.72626 -0.0073210127 -0.0031164733 -0.0091777464 -0.0096688183 -384.72626 0 194700 -384.72626 -384.72626 2.8371553e-05 2.8794496e-05 2.7881553e-05 2.843861e-05 -384.72626 0 194800 -384.72626 -384.72626 5.3295182e-08 4.1803146e-08 5.8575544e-08 5.9506857e-08 -384.72626 0 194866 -384.72626 -384.72626 2.2643581e-08 2.4621148e-08 3.2262835e-08 1.1046759e-08 -384.72626 0 Loop time of 1.04052 on 1 procs for 956 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.725676941 -384.726260622 -384.726260622 Force two-norm initial, final = 0.282756 5.10106e-11 Force max component initial, final = 0.242953 3.8823e-11 Final line search alpha, max atom move = 1 3.8823e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89823 | 0.89823 | 0.89823 | 0.0 | 86.32 Neigh | 0.021504 | 0.021504 | 0.021504 | 0.0 | 2.07 Comm | 0.028675 | 0.028675 | 0.028675 | 0.0 | 2.76 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.10 Other | | 0.0909 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 39 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194866 -384.75206 -384.75206 -82.429927 87.557541 -102.55681 -232.29051 -384.75206 0 194900 -384.75279 -384.75279 6.5248583 8.2841499 31.274519 -19.984094 -384.75279 0 195000 -384.75285 -384.75285 -0.093090556 -0.99037849 0.4238521 0.28725472 -384.75285 0 195100 -384.75285 -384.75285 -0.009707245 -0.035727982 0.017734272 -0.011128025 -384.75285 0 195200 -384.75285 -384.75285 -0.019739209 -0.012280889 0.0076962929 -0.054633032 -384.75285 0 195300 -384.75285 -384.75285 0.026283188 0.016133767 0.036125227 0.026590571 -384.75285 0 195400 -384.75285 -384.75285 -0.00029720189 -0.00026612546 -0.00037628394 -0.00024919627 -384.75285 0 195500 -384.75285 -384.75285 1.0766289e-06 5.9118747e-07 9.173331e-07 1.721366e-06 -384.75285 0 195586 -384.75285 -384.75285 -2.5468636e-09 1.1774976e-09 -2.9238406e-09 -5.8942477e-09 -384.75285 0 Loop time of 0.812926 on 1 procs for 720 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 = -384.752061736 -384.752853996 -384.752853996 Force two-norm initial, final = 0.331868 1.43995e-11 Force max component initial, final = 0.279505 7.0931e-12 Final line search alpha, max atom move = 1 7.0931e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69281 | 0.69281 | 0.69281 | 0.0 | 85.22 Neigh | 0.027311 | 0.027311 | 0.027311 | 0.0 | 3.36 Comm | 0.022496 | 0.022496 | 0.022496 | 0.0 | 2.77 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.09 Other | | 0.06941 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195586 -384.7803 -384.7803 -86.491878 103.02604 -117.84673 -244.65495 -384.7803 0 195600 -384.78137 -384.78137 -4.8092738 -93.339635 20.27723 58.634584 -384.78137 0 195700 -384.78154 -384.78154 -0.43391568 1.480326 -0.29361618 -2.4884569 -384.78154 0 195800 -384.78154 -384.78154 0.010293643 -0.40760476 0.01569908 0.42278661 -384.78154 0 195900 -384.78154 -384.78154 0.033454615 -0.016206199 0.029252366 0.087317677 -384.78154 0 196000 -384.78154 -384.78154 0.0036469676 -0.0052078533 0.066574444 -0.050425688 -384.78154 0 196100 -384.78154 -384.78154 -0.0031547092 -0.0039439102 -0.0038607528 -0.0016594646 -384.78154 0 196135 -384.78154 -384.78154 8.5216818e-06 8.7027814e-05 -0.00044297694 0.00038151417 -384.78154 0 Loop time of 0.604164 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.780299031 -384.781541648 -384.781541648 Force two-norm initial, final = 0.358454 7.12904e-07 Force max component initial, final = 0.294345 5.32942e-07 Final line search alpha, max atom move = 1 5.32942e-07 Iterations, force evaluations = 549 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50921 | 0.50921 | 0.50921 | 0.0 | 84.28 Neigh | 0.026052 | 0.026052 | 0.026052 | 0.0 | 4.31 Comm | 0.017219 | 0.017219 | 0.017219 | 0.0 | 2.85 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.09 Other | | 0.05098 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196135 -384.80769 -384.80769 -81.095141 115.71543 -126.53897 -232.46189 -384.80769 0 196200 -384.80867 -384.80867 -8.0486524 -1.8155001 -11.773697 -10.55676 -384.80867 0 196300 -384.80869 -384.80869 0.086368335 0.65916141 -0.014083789 -0.38597261 -384.80869 0 196400 -384.80869 -384.80869 -0.0036995348 0.024262611 -0.07904143 0.043680214 -384.80869 0 196500 -384.80869 -384.80869 0.1246647 0.11947151 0.1107974 0.14372517 -384.80869 0 196600 -384.80869 -384.80869 -0.014300809 -0.017262889 -0.0074438097 -0.018195728 -384.80869 0 196700 -384.80869 -384.80869 -0.00018445611 -0.00019881347 -0.00022566844 -0.00012888641 -384.80869 0 196712 -384.80869 -384.80869 -0.00013407571 -0.0001731074 -0.00012969553 -9.9424205e-05 -384.80869 0 Loop time of 0.649946 on 1 procs for 577 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.807694516 -384.808687498 -384.808687498 Force two-norm initial, final = 0.355698 2.95734e-07 Force max component initial, final = 0.279638 2.08151e-07 Final line search alpha, max atom move = 1 2.08151e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55163 | 0.55163 | 0.55163 | 0.0 | 84.87 Neigh | 0.021739 | 0.021739 | 0.021739 | 0.0 | 3.34 Comm | 0.018327 | 0.018327 | 0.018327 | 0.0 | 2.82 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.10 Other | | 0.05747 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196712 -384.83051 -384.83051 -67.047426 120.09995 -131.89055 -189.35168 -384.83051 0 196800 -384.83107 -384.83107 0.79783006 -0.56732614 3.7556156 -0.79479925 -384.83107 0 196900 -384.83107 -384.83107 0.55594954 1.0026537 0.29739843 0.36779648 -384.83107 0 197000 -384.83107 -384.83107 0.13881114 -0.11191903 0.24055659 0.28779587 -384.83107 0 197100 -384.83107 -384.83107 0.028857115 0.076742895 0.13347109 -0.12364264 -384.83107 0 197200 -384.83107 -384.83107 8.6555974e-05 0.00032229526 0.00090101961 -0.00096364695 -384.83107 0 197300 -384.83107 -384.83107 -7.3116397e-05 -5.4146763e-05 -8.2527808e-05 -8.2674619e-05 -384.83107 0 197400 -384.83107 -384.83107 1.8014087e-08 -8.0487262e-06 5.9020753e-06 2.2006931e-06 -384.83107 0 197500 -384.83107 -384.83107 1.104792e-08 1.4902106e-08 5.1369477e-09 1.3104706e-08 -384.83107 0 197517 -384.83107 -384.83107 -1.6992192e-09 -1.0652229e-09 -1.916921e-09 -2.1155136e-09 -384.83107 0 Loop time of 0.938812 on 1 procs for 805 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 = -384.830509591 -384.831074054 -384.831074054 Force two-norm initial, final = 0.319012 5.51472e-12 Force max component initial, final = 0.227751 2.54481e-12 Final line search alpha, max atom move = 1 2.54481e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80651 | 0.80651 | 0.80651 | 0.0 | 85.91 Neigh | 0.027231 | 0.027231 | 0.027231 | 0.0 | 2.90 Comm | 0.025506 | 0.025506 | 0.025506 | 0.0 | 2.72 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.10 Other | | 0.07851 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197517 -384.84353 -384.84353 -37.255576 121.34449 -126.04915 -107.06207 -384.84353 0 197600 -384.84375 -384.84375 -0.11231605 -0.0025166726 0.36833464 -0.70276612 -384.84375 0 197700 -384.84375 -384.84375 -0.1093934 -0.10336968 -0.11783873 -0.10697178 -384.84375 0 197800 -384.84375 -384.84375 0.0035963586 0.019885284 0.035320214 -0.044416423 -384.84375 0 197900 -384.84375 -384.84375 -0.0016891701 -0.0012122589 -0.0013011317 -0.0025541196 -384.84375 0 198000 -384.84375 -384.84375 -5.9672173e-07 -2.4982506e-06 -3.7800367e-06 4.488122e-06 -384.84375 0 198100 -384.84375 -384.84375 -3.2432868e-09 1.1987101e-10 -1.0921072e-08 1.0713402e-09 -384.84375 0 198187 -384.84375 -384.84375 5.6254577e-10 9.1773178e-10 8.8334437e-10 -1.1343885e-10 -384.84375 0 Loop time of 0.744512 on 1 procs for 670 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 = -384.843533614 -384.843752705 -384.843752705 Force two-norm initial, final = 0.249423 2.05463e-12 Force max component initial, final = 0.151596 1.10336e-12 Final line search alpha, max atom move = 1 1.10336e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64284 | 0.64284 | 0.64284 | 0.0 | 86.34 Neigh | 0.016305 | 0.016305 | 0.016305 | 0.0 | 2.19 Comm | 0.020448 | 0.020448 | 0.020448 | 0.0 | 2.75 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.10 Other | | 0.06409 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 198187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198187 -384.84291 -384.84291 3.7993407 115.32945 -109.8578 5.9263684 -384.84291 0 198200 -384.84295 -384.84295 -1.4486298 -3.2680666 -1.6749498 0.59712713 -384.84295 0 198300 -384.84295 -384.84295 0.57737453 2.3589079 0.823327 -1.4501113 -384.84295 0 198400 -384.84296 -384.84296 -0.020292684 -0.065650479 -0.032867094 0.037639522 -384.84296 0 198500 -384.84296 -384.84296 -0.00091571856 -0.0013006601 -0.000338338 -0.0011081576 -384.84296 0 198600 -384.84296 -384.84296 4.7474036e-07 1.6492411e-07 3.5543097e-07 9.0386599e-07 -384.84296 0 198700 -384.84296 -384.84296 2.8549934e-09 5.2571255e-09 4.4466399e-09 -1.1387851e-09 -384.84296 0 198730 -384.84296 -384.84296 6.0790782e-09 1.5024619e-08 8.478933e-09 -5.2663174e-09 -384.84296 0 Loop time of 0.615301 on 1 procs for 543 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.842906489 -384.842955069 -384.842955069 Force two-norm initial, final = 0.192061 2.20156e-11 Force max component initial, final = 0.138697 1.80649e-11 Final line search alpha, max atom move = 1 1.80649e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53181 | 0.53181 | 0.53181 | 0.0 | 86.43 Neigh | 0.0042632 | 0.0042632 | 0.0042632 | 0.0 | 0.69 Comm | 0.030781 | 0.030781 | 0.030781 | 0.0 | 5.00 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.08 Other | | 0.04781 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198730 -384.82608 -384.82608 52.683028 101.50663 -86.367202 142.90966 -384.82608 0 198800 -384.8264 -384.8264 1.3061518 1.3410822 1.3052291 1.2721442 -384.8264 0 198900 -384.8264 -384.8264 1.7460007 1.482722 1.6672018 2.0880783 -384.8264 0 199000 -384.8264 -384.8264 -0.023338658 -0.039958817 0.00087956189 -0.030936719 -384.8264 0 199097 -384.8264 -384.8264 1.2969628e-07 -1.6539207e-05 -1.7390878e-05 3.4319174e-05 -384.8264 0 Loop time of 0.414336 on 1 procs for 367 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.826082777 -384.826402724 -384.826402724 Force two-norm initial, final = 0.239982 1.87648e-07 Force max component initial, final = 0.171866 4.77131e-08 Final line search alpha, max atom move = 0.5 2.38566e-08 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34456 | 0.34456 | 0.34456 | 0.0 | 83.16 Neigh | 0.022264 | 0.022264 | 0.022264 | 0.0 | 5.37 Comm | 0.012038 | 0.012038 | 0.012038 | 0.0 | 2.91 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.10 Other | | 0.035 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199097 -384.79409 -384.79409 98.947194 74.382594 -56.930905 279.38989 -384.79409 0 199100 -384.79419 -384.79419 99.333452 78.097131 84.467527 135.4357 -384.79419 0 199200 -384.79502 -384.79502 -10.399705 0.018789118 -19.220976 -11.996929 -384.79502 0 199300 -384.79503 -384.79503 -0.17509054 0.57435727 -0.89148101 -0.20814788 -384.79503 0 199400 -384.79503 -384.79503 0.0028770056 -0.1451502 -0.29897839 0.45275961 -384.79503 0 199500 -384.79503 -384.79503 -0.016821404 -0.039179375 -0.073439641 0.062154803 -384.79503 0 199600 -384.79503 -384.79503 0.038978021 0.12450481 -0.0037835066 -0.0037872419 -384.79503 0 199700 -384.79503 -384.79503 -0.013186334 -0.0086883505 -0.026406213 -0.0044644379 -384.79503 0 199800 -384.79503 -384.79503 0.0061604419 0.01984825 0.0012746097 -0.0026415338 -384.79503 0 199900 -384.79503 -384.79503 -3.2626303e-06 1.2469977e-05 -1.8454101e-06 -2.0412458e-05 -384.79503 0 200000 -384.79503 -384.79503 -7.3728536e-07 -5.733337e-07 -1.2648843e-06 -3.7363809e-07 -384.79503 0 200100 -384.79503 -384.79503 -4.7490599e-09 -3.9412489e-09 -5.3004517e-09 -5.0054791e-09 -384.79503 0 200177 -384.79503 -384.79503 -5.1411311e-10 -3.8826509e-10 -1.2674696e-10 -1.0273273e-09 -384.79503 0 Loop time of 1.31006 on 1 procs for 1080 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.794093552 -384.795030786 -384.795030786 Force two-norm initial, final = 0.366597 3.31677e-12 Force max component initial, final = 0.336024 1.23539e-12 Final line search alpha, max atom move = 1 1.23539e-12 Iterations, force evaluations = 1080 2159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1189 | 1.1189 | 1.1189 | 0.0 | 85.41 Neigh | 0.030257 | 0.030257 | 0.030257 | 0.0 | 2.31 Comm | 0.032874 | 0.032874 | 0.032874 | 0.0 | 2.51 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 0.09 Other | | 0.1266 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200177 -384.74856 -384.74856 143.19401 48.064891 -26.712319 408.22947 -384.74856 0 200200 -384.75066 -384.75066 5.3045736 -12.836275 41.503731 -12.753735 -384.75066 0 200300 -384.75079 -384.75079 -0.84079023 -0.88818253 0.60410063 -2.2382888 -384.75079 0 200400 -384.7508 -384.7508 -0.06972963 -0.14176822 0.22685041 -0.29427108 -384.7508 0 200500 -384.7508 -384.7508 0.098240088 0.13843855 0.015049789 0.14123192 -384.7508 0 200600 -384.7508 -384.7508 -0.020398866 -0.030892743 -0.016976846 -0.013327008 -384.7508 0 200700 -384.7508 -384.7508 0.0018167254 0.0014834913 0.0026967036 0.0012699813 -384.7508 0 200800 -384.7508 -384.7508 -7.5763725e-05 -0.00012530917 -7.0714294e-05 -3.1267713e-05 -384.7508 0 200900 -384.7508 -384.7508 -5.1790822e-08 -8.5496212e-08 -2.1344028e-07 1.4356402e-07 -384.7508 0 201000 -384.7508 -384.7508 -3.7298857e-09 1.0027807e-08 -1.9976701e-08 -1.2407626e-09 -384.7508 0 201039 -384.7508 -384.7508 9.478003e-09 3.1093189e-09 1.4715046e-08 1.0609644e-08 -384.7508 0 Loop time of 0.958066 on 1 procs for 862 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 = -384.748561665 -384.750801103 -384.750801103 Force two-norm initial, final = 0.513393 2.21817e-11 Force max component initial, final = 0.491048 1.77057e-11 Final line search alpha, max atom move = 1 1.77057e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81532 | 0.81532 | 0.81532 | 0.0 | 85.10 Neigh | 0.034891 | 0.034891 | 0.034891 | 0.0 | 3.64 Comm | 0.026908 | 0.026908 | 0.026908 | 0.0 | 2.81 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.09 Other | | 0.07984 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 67 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201039 -384.69416 -384.69416 176.83352 24.533511 0.5549554 505.41209 -384.69416 0 201100 -384.6974 -384.6974 16.189731 8.0817502 30.438521 10.048921 -384.6974 0 201200 -384.69748 -384.69748 0.77258799 1.935417 1.7319649 -1.3496178 -384.69748 0 201300 -384.69749 -384.69749 -0.21935141 -0.04717971 -1.0373065 0.42643195 -384.69749 0 201400 -384.69749 -384.69749 -0.052662442 -0.399044 0.16282387 0.078232806 -384.69749 0 201500 -384.69749 -384.69749 -0.0044269017 -0.0078834785 -0.0027949306 -0.0026022959 -384.69749 0 201533 -384.69749 -384.69749 0.0038045653 0.0061056743 -0.0026390568 0.0079470785 -384.69749 0 Loop time of 0.563846 on 1 procs for 494 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 = -384.694164154 -384.697485415 -384.697485415 Force two-norm initial, final = 0.630595 1.5374e-05 Force max component initial, final = 0.60807 9.55908e-06 Final line search alpha, max atom move = 1 9.55908e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46359 | 0.46359 | 0.46359 | 0.0 | 82.22 Neigh | 0.036629 | 0.036629 | 0.036629 | 0.0 | 6.50 Comm | 0.01684 | 0.01684 | 0.01684 | 0.0 | 2.99 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.09 Other | | 0.04619 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201533 -384.63571 -384.63571 196.23789 2.948294 22.046582 563.7188 -384.63571 0 201600 -384.63965 -384.63965 1.4114881 -14.467245 2.4006073 16.301102 -384.63965 0 201700 -384.63972 -384.63972 2.4664101 1.6805791 1.5948687 4.1237825 -384.63972 0 201800 -384.63973 -384.63973 0.16276903 0.40233941 -0.0059235478 0.091891215 -384.63973 0 201900 -384.63973 -384.63973 -0.0060995064 0.022047864 -0.0039262052 -0.036420178 -384.63973 0 202000 -384.63973 -384.63973 0.007300963 0.00072460081 -0.00039070989 0.021568998 -384.63973 0 202100 -384.63973 -384.63973 0.0027324018 0.0034013345 0.0037249157 0.0010709553 -384.63973 0 202200 -384.63973 -384.63973 0.00024584471 0.00019147259 0.00019070366 0.00035535788 -384.63973 0 202300 -384.63973 -384.63973 -2.3916909e-07 -1.3887015e-07 -3.482831e-07 -2.3035402e-07 -384.63973 0 202382 -384.63973 -384.63973 1.2491732e-09 6.3601137e-10 2.4698749e-09 6.4163341e-10 -384.63973 0 Loop time of 0.932725 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.63570708 -384.639729658 -384.639729658 Force two-norm initial, final = 0.702631 4.85165e-12 Force max component initial, final = 0.678398 2.97326e-12 Final line search alpha, max atom move = 1 2.97326e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79014 | 0.79014 | 0.79014 | 0.0 | 84.71 Neigh | 0.036227 | 0.036227 | 0.036227 | 0.0 | 3.88 Comm | 0.026575 | 0.026575 | 0.026575 | 0.0 | 2.85 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.09 Other | | 0.07875 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 85 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202382 -384.57735 -384.57735 202.26459 -13.086189 36.705823 583.17414 -384.57735 0 202400 -384.58104 -384.58104 -109.76461 -86.815831 -156.03858 -86.439404 -384.58104 0 202500 -384.58156 -384.58156 3.3253474 6.413078 1.1896844 2.3732797 -384.58156 0 202600 -384.58157 -384.58157 -0.052046969 -0.21682526 -0.44872788 0.50941223 -384.58157 0 202700 -384.58157 -384.58157 0.063239197 0.16049587 -0.16430723 0.19352895 -384.58157 0 202800 -384.58157 -384.58157 -0.053141759 -0.056363043 -0.057957986 -0.045104247 -384.58157 0 202900 -384.58157 -384.58157 -0.0072095673 -0.0049503784 -0.013751256 -0.002927068 -384.58157 0 203000 -384.58157 -384.58157 -0.00010273778 -0.00016731449 -0.00071386196 0.00057296311 -384.58157 0 203081 -384.58157 -384.58157 0.00033797819 0.00048449925 0.0006091691 -7.9733788e-05 -384.58157 0 Loop time of 0.764694 on 1 procs for 699 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 = -384.577349279 -384.581565403 -384.581565403 Force two-norm initial, final = 0.727412 9.51644e-07 Force max component initial, final = 0.702023 7.33543e-07 Final line search alpha, max atom move = 1 7.33543e-07 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64309 | 0.64309 | 0.64309 | 0.0 | 84.10 Neigh | 0.034079 | 0.034079 | 0.034079 | 0.0 | 4.46 Comm | 0.0219 | 0.0219 | 0.0219 | 0.0 | 2.86 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.09 Other | | 0.06476 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 70 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203081 -384.52216 -384.52216 196.95561 -23.184359 44.85935 569.19183 -384.52216 0 203100 -384.52562 -384.52562 -10.301946 -1.5462847 -10.55869 -18.800864 -384.52562 0 203200 -384.52611 -384.52611 0.1970631 -2.1778233 1.6622637 1.1067489 -384.52611 0 203300 -384.52612 -384.52612 -0.14366524 -0.98920315 0.19641932 0.36178811 -384.52612 0 203400 -384.52612 -384.52612 0.55747728 1.18137 0.25796374 0.23309807 -384.52612 0 203500 -384.52612 -384.52612 0.056797774 0.093389054 0.053416336 0.023587932 -384.52612 0 203600 -384.52612 -384.52612 0.00046859662 0.0033939206 0.0010638875 -0.0030520182 -384.52612 0 203700 -384.52612 -384.52612 1.8103348e-05 3.9180876e-05 2.8923918e-05 -1.379475e-05 -384.52612 0 203800 -384.52612 -384.52612 3.5281218e-06 1.0314635e-06 5.2803555e-07 9.0248663e-06 -384.52612 0 203900 -384.52612 -384.52612 -5.1039782e-09 -2.0251415e-08 3.6669437e-08 -3.1729956e-08 -384.52612 0 203941 -384.52612 -384.52612 1.2322415e-10 -6.5638702e-09 2.7395273e-09 4.1940154e-09 -384.52612 0 Loop time of 1.02731 on 1 procs for 860 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.522163664 -384.526121686 -384.526121686 Force two-norm initial, final = 0.710685 1.03025e-11 Force max component initial, final = 0.685415 7.90842e-12 Final line search alpha, max atom move = 1 7.90842e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88155 | 0.88155 | 0.88155 | 0.0 | 85.81 Neigh | 0.035039 | 0.035039 | 0.035039 | 0.0 | 3.41 Comm | 0.02725 | 0.02725 | 0.02725 | 0.0 | 2.65 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.10 Other | | 0.0823 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203941 -384.47253 -384.47253 181.54782 -31.197191 46.988967 528.85169 -384.47253 0 204000 -384.47567 -384.47567 7.2339759 33.857506 -12.962806 0.80722747 -384.47567 0 204100 -384.47575 -384.47575 0.71769751 1.4826983 1.1363157 -0.46592146 -384.47575 0 204200 -384.47575 -384.47575 0.057226092 0.23950914 -0.22605112 0.15822025 -384.47575 0 204300 -384.47575 -384.47575 -0.014064411 0.020641264 -0.043673159 -0.019161339 -384.47575 0 204400 -384.47575 -384.47575 0.021009199 -0.023574157 0.075025438 0.011576316 -384.47575 0 204500 -384.47575 -384.47575 0.00054176574 0.00054991914 -0.001747869 0.0028232471 -384.47575 0 204525 -384.47575 -384.47575 -0.0032974975 -0.0030812664 -0.0036573255 -0.0031539005 -384.47575 0 Loop time of 0.849879 on 1 procs for 584 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.472530475 -384.475747896 -384.475747896 Force two-norm initial, final = 0.661043 7.92093e-06 Force max component initial, final = 0.637049 4.40683e-06 Final line search alpha, max atom move = 1 4.40683e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69897 | 0.69897 | 0.69897 | 0.0 | 82.24 Neigh | 0.061527 | 0.061527 | 0.061527 | 0.0 | 7.24 Comm | 0.019209 | 0.019209 | 0.019209 | 0.0 | 2.26 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.08 Other | | 0.06937 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 70 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204525 -384.42897 -384.42897 162.05827 -30.733709 45.721326 471.1872 -384.42897 0 204600 -384.43161 -384.43161 -2.9561315 4.5036549 -10.785227 -2.5868222 -384.43161 0 204700 -384.43165 -384.43165 0.68204313 0.68622442 -0.28077672 1.6406817 -384.43165 0 204800 -384.43165 -384.43165 0.53130821 1.7210385 -0.04184294 -0.085270964 -384.43165 0 204900 -384.43165 -384.43165 0.032242628 0.041139068 0.054717606 0.0008712087 -384.43165 0 205000 -384.43165 -384.43165 0.060852455 0.12973919 0.020030274 0.032787902 -384.43165 0 205100 -384.43165 -384.43165 0.037485023 -0.04927813 0.051525902 0.1102073 -384.43165 0 205191 -384.43165 -384.43165 -0.0017459953 0.0054518329 0.0014360156 -0.012125834 -384.43165 0 Loop time of 0.739028 on 1 procs for 666 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.428974355 -384.431653066 -384.431653066 Force two-norm initial, final = 0.589334 2.019e-05 Force max component initial, final = 0.567769 1.46096e-05 Final line search alpha, max atom move = 1 1.46096e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62221 | 0.62221 | 0.62221 | 0.0 | 84.19 Neigh | 0.037791 | 0.037791 | 0.037791 | 0.0 | 5.11 Comm | 0.020439 | 0.020439 | 0.020439 | 0.0 | 2.77 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.09 Other | | 0.05782 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205191 -384.39278 -384.39278 137.35366 -28.311123 40.9549 399.4172 -384.39278 0 205200 -384.39419 -384.39419 -18.612969 -46.57751 -7.1489352 -2.1124614 -384.39419 0 205300 -384.3947 -384.3947 -1.2314494 -7.841417 -2.3198925 6.4669614 -384.3947 0 205400 -384.39472 -384.39472 0.43354194 -0.12403012 0.7750248 0.64963114 -384.39472 0 205500 -384.39472 -384.39472 -0.42233313 -0.10986331 -0.71505224 -0.44208383 -384.39472 0 205600 -384.39472 -384.39472 -0.015595305 0.21282072 0.20089615 -0.46050278 -384.39472 0 205700 -384.39472 -384.39472 -0.00099739878 0.0028675407 0.0036466372 -0.0095063742 -384.39472 0 205800 -384.39472 -384.39472 -0.00022054123 0.0024997426 0.0015174217 -0.004678788 -384.39472 0 205900 -384.39472 -384.39472 -0.0033110679 -0.011058039 0.0054382173 -0.0043133826 -384.39472 0 206000 -384.39472 -384.39472 -1.6015002e-05 -1.5903656e-05 -1.5102744e-05 -1.7038605e-05 -384.39472 0 206003 -384.39472 -384.39472 7.9195714e-06 2.9314802e-07 2.2236926e-05 1.2286398e-06 -384.39472 0 Loop time of 0.924435 on 1 procs for 812 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.392784396 -384.394722339 -384.394722339 Force two-norm initial, final = 0.49995 2.69873e-08 Force max component initial, final = 0.48143 2.6809e-08 Final line search alpha, max atom move = 1 2.6809e-08 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77758 | 0.77758 | 0.77758 | 0.0 | 84.11 Neigh | 0.033859 | 0.033859 | 0.033859 | 0.0 | 3.66 Comm | 0.024905 | 0.024905 | 0.024905 | 0.0 | 2.69 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.09 Other | | 0.08709 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19515 ave 19515 max 19515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19515 Ave neighs/atom = 168.233 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206003 -384.36388 -384.36388 110.94615 -24.173239 34.387915 322.62378 -384.36388 0 206023 -384.36494 -384.36494 68.032986 121.40728 34.695837 47.995842 -384.36494 0 Loop time of 0.0456529 on 1 procs for 20 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 = -384.363883631 -384.364940339 -384.364940339 Force two-norm initial, final = 0.404012 0.1636 Force max component initial, final = 0.388969 0.146425 Final line search alpha, max atom move = 3.83592e-07 5.61674e-08 Iterations, force evaluations = 20 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033551 | 0.033551 | 0.033551 | 0.0 | 73.49 Neigh | 0.0074019 | 0.0074019 | 0.0074019 | 0.0 | 16.21 Comm | 0.0015273 | 0.0015273 | 0.0015273 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.09 Other | | 0.003131 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 206023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206023 -384.34167 -384.34167 152.51364 100.34614 61.044822 296.14997 -384.34167 0 206100 -384.34284 -384.34284 -20.66953 -57.231936 17.887162 -22.663815 -384.34284 0 206200 -384.34293 -384.34293 -0.95902631 0.085660634 -2.4631645 -0.49957511 -384.34293 0 206300 -384.34293 -384.34293 -0.1422598 0.017010662 -0.29343883 -0.15035122 -384.34293 0 206400 -384.34293 -384.34293 0.57516128 0.74424728 0.54462885 0.43660771 -384.34293 0 206500 -384.34293 -384.34293 0.1782573 0.19603589 0.3072317 0.03150431 -384.34293 0 206589 -384.34293 -384.34293 0.0036743278 0.0017373563 0.0028432814 0.0064423459 -384.34293 0 Loop time of 0.805696 on 1 procs for 566 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.341665098 -384.342932718 -384.342932718 Force two-norm initial, final = 0.392832 9.3876e-06 Force max component initial, final = 0.35709 7.76861e-06 Final line search alpha, max atom move = 1 7.76861e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69002 | 0.69002 | 0.69002 | 0.0 | 85.64 Neigh | 0.040655 | 0.040655 | 0.040655 | 0.0 | 5.05 Comm | 0.019451 | 0.019451 | 0.019451 | 0.0 | 2.41 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.08 Other | | 0.05486 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 86 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206589 -384.3279 -384.3279 55.588753 -13.258543 17.750524 162.27428 -384.3279 0 206600 -384.32815 -384.32815 -76.037325 -100.96495 -34.69091 -92.45612 -384.32815 0 206700 -384.32823 -384.32823 0.57321414 -0.96857854 -0.33146265 3.0196836 -384.32823 0 206800 -384.32823 -384.32823 -0.056042458 -0.15466323 -0.18100091 0.16753677 -384.32823 0 206900 -384.32823 -384.32823 -0.31671873 -0.56398444 0.013780244 -0.39995201 -384.32823 0 207000 -384.32823 -384.32823 -0.0086668491 -0.056201655 0.031793973 -0.0015928653 -384.32823 0 207100 -384.32823 -384.32823 -2.5803325e-05 0.00060753572 -0.00075991658 7.4970887e-05 -384.32823 0 207200 -384.32823 -384.32823 -1.3041896e-06 -1.2469986e-06 -1.3821617e-06 -1.2834085e-06 -384.32823 0 207300 -384.32823 -384.32823 -1.212387e-08 2.7035477e-08 -4.24652e-08 -2.0941887e-08 -384.32823 0 207333 -384.32823 -384.32823 -2.6368879e-09 -2.5668929e-08 7.631596e-09 1.0126669e-08 -384.32823 0 Loop time of 0.851057 on 1 procs for 744 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.327901563 -384.32823059 -384.32823059 Force two-norm initial, final = 0.203304 3.69884e-11 Force max component initial, final = 0.195719 3.09642e-11 Final line search alpha, max atom move = 1 3.09642e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72354 | 0.72354 | 0.72354 | 0.0 | 85.02 Neigh | 0.0277 | 0.0277 | 0.0277 | 0.0 | 3.25 Comm | 0.024185 | 0.024185 | 0.024185 | 0.0 | 2.84 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.09 Other | | 0.07466 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207333 -384.3204 -384.3204 29.323659 -4.3489078 9.3684176 82.951467 -384.3204 0 207400 -384.32049 -384.32049 -1.0434015 0.2632139 -3.0420569 -0.35136161 -384.32049 0 207500 -384.32049 -384.32049 0.01003494 -0.017305521 0.0054910781 0.041919262 -384.32049 0 207600 -384.32049 -384.32049 0.025577357 0.019154736 0.051410543 0.0061667905 -384.32049 0 207700 -384.32049 -384.32049 0.00011631911 -0.0002944684 -0.00028621431 0.00092964003 -384.32049 0 207771 -384.32049 -384.32049 -7.1836191e-07 -8.124507e-06 -6.2440836e-06 1.2213505e-05 -384.32049 0 Loop time of 0.638443 on 1 procs for 438 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.320404998 -384.320493889 -384.320493889 Force two-norm initial, final = 0.103806 1.92658e-08 Force max component initial, final = 0.100059 1.47322e-08 Final line search alpha, max atom move = 1 1.47322e-08 Iterations, force evaluations = 438 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57271 | 0.57271 | 0.57271 | 0.0 | 89.70 Neigh | 0.010874 | 0.010874 | 0.010874 | 0.0 | 1.70 Comm | 0.013198 | 0.013198 | 0.013198 | 0.0 | 2.07 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.07 Other | | 0.04114 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 207771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207771 -384.3202 -384.3202 1.2246655 1.6744291 0.16831774 1.8312496 -384.3202 0 207800 -384.3202 -384.3202 -2.005909 -3.2587818 -1.9473161 -0.81162907 -384.3202 0 207900 -384.32021 -384.32021 0.025346908 0.036698511 -0.079948465 0.11929068 -384.32021 0 207972 -384.32021 -384.32021 0.0049873732 0.015734954 -0.0095174699 0.0087446353 -384.32021 0 Loop time of 0.386248 on 1 procs for 201 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.320197887 -384.320205113 -384.320205113 Force two-norm initial, final = 0.00746212 2.74265e-05 Force max component initial, final = 0.00243444 1.89812e-05 Final line search alpha, max atom move = 1 1.89812e-05 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32233 | 0.32233 | 0.32233 | 0.0 | 83.45 Neigh | 0.0020158 | 0.0020158 | 0.0020158 | 0.0 | 0.52 Comm | 0.029242 | 0.029242 | 0.029242 | 0.0 | 7.57 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.01 Modify | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.05 Other | | 0.03244 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 207972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207972 -384.32726 -384.32726 -26.368761 7.6701105 -9.0871916 -77.689202 -384.32726 0 208000 -384.32734 -384.32734 -1.9122782 -3.7496937 2.453179 -4.4403199 -384.32734 0 208100 -384.32735 -384.32735 -0.33916491 -0.7592595 -1.1190144 0.86077913 -384.32735 0 208200 -384.32735 -384.32735 0.83711383 1.2668165 0.90708848 0.33743648 -384.32735 0 208300 -384.32735 -384.32735 -1.0174107 -1.146073 -1.1100578 -0.79610136 -384.32735 0 208400 -384.32735 -384.32735 0.036542286 -0.04886993 0.039430349 0.11906644 -384.32735 0 208500 -384.32735 -384.32735 0.041555384 0.033123167 0.027057063 0.064485922 -384.32735 0 208600 -384.32735 -384.32735 -0.078430843 -0.092199239 -0.060080583 -0.083012709 -384.32735 0 208700 -384.32735 -384.32735 0.024388279 0.020397076 0.029876557 0.022891204 -384.32735 0 208800 -384.32735 -384.32735 -2.0345444e-05 -6.3918276e-05 -3.0109931e-05 3.2991874e-05 -384.32735 0 208900 -384.32735 -384.32735 -3.6696573e-08 5.0448405e-08 -1.6906816e-07 8.5300376e-09 -384.32735 0 208905 -384.32735 -384.32735 1.9551504e-08 4.012029e-08 5.860395e-09 1.2673827e-08 -384.32735 0 Loop time of 1.05847 on 1 procs for 933 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.327262255 -384.327346689 -384.327346689 Force two-norm initial, final = 0.0977895 5.42138e-11 Force max component initial, final = 0.0937173 4.83937e-11 Final line search alpha, max atom move = 1 4.83937e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91529 | 0.91529 | 0.91529 | 0.0 | 86.47 Neigh | 0.020239 | 0.020239 | 0.020239 | 0.0 | 1.91 Comm | 0.024702 | 0.024702 | 0.024702 | 0.0 | 2.33 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.08 Other | | 0.09714 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208905 -384.34183 -384.34183 -54.120394 13.372579 -18.3203 -157.41346 -384.34183 0 209000 -384.34215 -384.34215 -7.1378956 -3.2476865 -10.351776 -7.8142245 -384.34215 0 209100 -384.34215 -384.34215 -0.12078424 -0.0054013454 -0.18755581 -0.16939558 -384.34215 0 209200 -384.34215 -384.34215 -0.16732609 -0.14536847 -0.17841511 -0.17819471 -384.34215 0 209300 -384.34215 -384.34215 0.69947673 0.28554574 0.84032232 0.97256214 -384.34215 0 209400 -384.34215 -384.34215 0.034488395 0.12969729 -0.040279183 0.014047075 -384.34215 0 209485 -384.34215 -384.34215 -0.058144973 -0.095521966 -0.039474634 -0.03943832 -384.34215 0 Loop time of 0.587951 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 = -384.341826684 -384.342153079 -384.342153079 Force two-norm initial, final = 0.197377 0.000144197 Force max component initial, final = 0.189879 0.000115204 Final line search alpha, max atom move = 1 0.000115204 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50006 | 0.50006 | 0.50006 | 0.0 | 85.05 Neigh | 0.020272 | 0.020272 | 0.020272 | 0.0 | 3.45 Comm | 0.016925 | 0.016925 | 0.016925 | 0.0 | 2.88 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.10 Other | | 0.05004 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 209485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209485 -384.36415 -384.36415 -81.869245 15.991848 -26.705353 -234.89423 -384.36415 0 209500 -384.36475 -384.36475 -19.43054 -11.405738 -29.648153 -17.237728 -384.36475 0 209600 -384.36487 -384.36487 -0.38962617 -5.1330636 0.52894555 3.4352396 -384.36487 0 209700 -384.36487 -384.36487 -0.017932692 -0.29003879 0.43473448 -0.19849377 -384.36487 0 209800 -384.36487 -384.36487 0.025771372 -0.13393165 0.24196406 -0.030718293 -384.36487 0 209900 -384.36487 -384.36487 -0.00039372288 -0.00045160236 -0.00034411113 -0.00038545514 -384.36487 0 210000 -384.36487 -384.36487 -1.8159564e-06 -2.1964766e-06 -2.6749812e-06 -5.7641128e-07 -384.36487 0 210100 -384.36487 -384.36487 -3.4057039e-09 3.2605269e-08 -4.75636e-08 4.7412184e-09 -384.36487 0 210111 -384.36487 -384.36487 3.7557784e-08 1.8996024e-08 5.6273384e-08 3.7403945e-08 -384.36487 0 Loop time of 0.657596 on 1 procs for 626 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 = -384.364153833 -384.364873144 -384.364873144 Force two-norm initial, final = 0.293907 8.49695e-11 Force max component initial, final = 0.283308 6.78615e-11 Final line search alpha, max atom move = 1 6.78615e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56133 | 0.56133 | 0.56133 | 0.0 | 85.36 Neigh | 0.022252 | 0.022252 | 0.022252 | 0.0 | 3.38 Comm | 0.01843 | 0.01843 | 0.01843 | 0.0 | 2.80 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.09 Other | | 0.05484 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210111 -384.39366 -384.39366 -105.86645 19.621895 -33.403238 -303.818 -384.39366 0 210200 -384.39486 -384.39486 -3.534929 -15.097229 3.902009 0.59043304 -384.39486 0 210300 -384.39489 -384.39489 -0.94949792 -1.1584611 -3.694631 2.0045983 -384.39489 0 210400 -384.39489 -384.39489 0.87143061 -0.043217762 1.0670633 1.5904463 -384.39489 0 210500 -384.39489 -384.39489 0.042048863 -0.014355542 0.043325754 0.097176379 -384.39489 0 210600 -384.39489 -384.39489 0.061718118 0.081275114 0.061747024 0.042132216 -384.39489 0 210700 -384.39489 -384.39489 0.025662292 0.03596127 0.01677723 0.024248377 -384.39489 0 210800 -384.39489 -384.39489 0.0078633441 0.0093506753 -0.00018385913 0.014423216 -384.39489 0 210900 -384.39489 -384.39489 0.00014371289 -0.00079419322 -0.00019685295 0.0014221848 -384.39489 0 211000 -384.39489 -384.39489 1.4566907e-07 1.1538349e-07 1.9157728e-07 1.3004645e-07 -384.39489 0 211099 -384.39489 -384.39489 1.6975252e-09 8.4673304e-10 1.6098796e-09 2.6359628e-09 -384.39489 0 Loop time of 1.06574 on 1 procs for 988 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.393659188 -384.394887792 -384.394887792 Force two-norm initial, final = 0.380105 4.13029e-12 Force max component initial, final = 0.366375 3.17893e-12 Final line search alpha, max atom move = 1 3.17893e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90394 | 0.90394 | 0.90394 | 0.0 | 84.82 Neigh | 0.025886 | 0.025886 | 0.025886 | 0.0 | 2.43 Comm | 0.026953 | 0.026953 | 0.026953 | 0.0 | 2.53 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.08 Other | | 0.1079 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211099 -384.43038 -384.43038 -128.73874 22.422679 -39.182963 -369.45593 -384.43038 0 211100 -384.43045 -384.43045 110.45468 183.50044 146.43619 1.4273923 -384.43045 0 211200 -384.43219 -384.43219 11.933675 22.702351 4.4614583 8.6372159 -384.43219 0 211300 -384.43222 -384.43222 0.37487189 0.3357102 0.35460229 0.43430316 -384.43222 0 211400 -384.43222 -384.43222 -0.12123749 -0.096108499 -0.047337576 -0.22026638 -384.43222 0 211500 -384.43222 -384.43222 0.022796179 0.029955094 0.039860002 -0.0014265586 -384.43222 0 211600 -384.43222 -384.43222 -0.00086607446 -0.0048889904 0.00022448163 0.0020662854 -384.43222 0 211700 -384.43222 -384.43222 1.2347534e-05 -0.00012554917 -6.2621591e-05 0.00022521337 -384.43222 0 211800 -384.43222 -384.43222 1.6628968e-05 1.7850596e-06 7.8112117e-06 4.0290633e-05 -384.43222 0 211900 -384.43222 -384.43222 6.074119e-09 7.945602e-08 -6.7970617e-08 6.7369531e-09 -384.43222 0 212000 -384.43222 -384.43222 -6.2143853e-10 -3.1914784e-09 3.0786921e-09 -1.7515293e-09 -384.43222 0 212035 -384.43222 -384.43222 -3.7861307e-09 -2.2169672e-09 -4.4121462e-09 -4.7292786e-09 -384.43222 0 Loop time of 0.928752 on 1 procs for 936 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.430378247 -384.432221793 -384.432221793 Force two-norm initial, final = 0.462038 9.39722e-12 Force max component initial, final = 0.445431 5.70233e-12 Final line search alpha, max atom move = 1 5.70233e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79817 | 0.79817 | 0.79817 | 0.0 | 85.94 Neigh | 0.024291 | 0.024291 | 0.024291 | 0.0 | 2.62 Comm | 0.026032 | 0.026032 | 0.026032 | 0.0 | 2.80 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.10 Other | | 0.07914 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212035 -384.47384 -384.47384 -148.38487 24.903023 -42.772218 -427.28541 -384.47384 0 212100 -384.47627 -384.47627 1.0234859 -2.5427892 -49.394554 55.007801 -384.47627 0 212200 -384.47635 -384.47635 0.36580967 0.027587751 0.050089407 1.0197518 -384.47635 0 212300 -384.47635 -384.47635 0.61741419 1.0518117 0.98720679 -0.18677596 -384.47635 0 212400 -384.47635 -384.47635 0.80695782 1.0726791 0.56388709 0.78430722 -384.47635 0 212500 -384.47635 -384.47635 0.0062155053 0.03806829 -0.25854138 0.2391196 -384.47635 0 212543 -384.47635 -384.47635 0.0020190598 0.00082527556 0.0011020899 0.0041298138 -384.47635 0 Loop time of 0.577632 on 1 procs for 508 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.473842984 -384.476347809 -384.476347809 Force two-norm initial, final = 0.534136 8.49038e-06 Force max component initial, final = 0.515018 4.97836e-06 Final line search alpha, max atom move = 1 4.97836e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49264 | 0.49264 | 0.49264 | 0.0 | 85.29 Neigh | 0.02492 | 0.02492 | 0.02492 | 0.0 | 4.31 Comm | 0.014602 | 0.014602 | 0.014602 | 0.0 | 2.53 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.08 Other | | 0.0449 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212543 -384.52357 -384.52357 -165.15703 23.141758 -44.009957 -474.60288 -384.52357 0 212600 -384.52658 -384.52658 -11.206335 25.800537 -59.00387 -0.41567186 -384.52658 0 212700 -384.52671 -384.52671 0.52077055 0.6388215 0.77970415 0.14378599 -384.52671 0 212800 -384.52672 -384.52672 0.67981572 0.89220095 -0.13551165 1.2827579 -384.52672 0 212900 -384.52672 -384.52672 -0.60448653 0.27441759 -0.57195018 -1.515927 -384.52672 0 213000 -384.52672 -384.52672 -0.017555002 0.10460613 -0.10008383 -0.057187303 -384.52672 0 213100 -384.52672 -384.52672 0.00079605546 -0.093444162 0.094308078 0.0015242506 -384.52672 0 213200 -384.52672 -384.52672 -0.012782466 0.11631143 -0.036354958 -0.11830387 -384.52672 0 213300 -384.52672 -384.52672 -0.0046290882 -0.01587448 0.0064230108 -0.0044357949 -384.52672 0 213400 -384.52672 -384.52672 -1.5482705e-05 0.00012701558 0.00012670944 -0.00030017313 -384.52672 0 213500 -384.52672 -384.52672 -1.5062844e-07 -9.2586094e-07 -1.364282e-06 1.8382577e-06 -384.52672 0 213600 -384.52672 -384.52672 2.2744513e-09 5.0368628e-09 1.959924e-09 -1.7343285e-10 -384.52672 0 213634 -384.52672 -384.52672 2.9683267e-09 1.9548474e-09 9.7134815e-13 6.9491614e-09 -384.52672 0 Loop time of 1.17723 on 1 procs for 1091 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.523573765 -384.526716019 -384.526716019 Force two-norm initial, final = 0.592838 1.16584e-11 Force max component initial, final = 0.571882 8.37478e-12 Final line search alpha, max atom move = 1 8.37478e-12 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.022 | 1.022 | 1.022 | 0.0 | 86.81 Neigh | 0.034014 | 0.034014 | 0.034014 | 0.0 | 2.89 Comm | 0.030562 | 0.030562 | 0.030562 | 0.0 | 2.60 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.09 Other | | 0.08941 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213634 -384.57846 -384.57846 -177.27983 16.864492 -41.830662 -506.87331 -384.57846 0 213700 -384.58194 -384.58194 8.2207311 20.429924 10.963103 -6.7308339 -384.58194 0 213800 -384.5821 -384.5821 0.94589947 1.0331861 0.47097249 1.3335398 -384.5821 0 213900 -384.5821 -384.5821 0.11874073 -0.17787941 0.45727721 0.076824405 -384.5821 0 214000 -384.5821 -384.5821 2.0867955e-08 0.0011216685 0.0012858001 -0.002407406 -384.5821 0 214100 -384.5821 -384.5821 3.4669505e-08 1.7842191e-06 1.3981635e-06 -3.0783741e-06 -384.5821 0 214200 -384.5821 -384.5821 3.0582193e-07 2.889537e-07 3.1404368e-07 3.1446843e-07 -384.5821 0 214299 -384.5821 -384.5821 1.8322155e-08 4.2898994e-08 5.2358562e-09 6.8316145e-09 -384.5821 0 Loop time of 0.770028 on 1 procs for 665 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.578458673 -384.582102647 -384.582102647 Force two-norm initial, final = 0.632539 5.29027e-11 Force max component initial, final = 0.610572 5.16475e-11 Final line search alpha, max atom move = 1 5.16475e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62809 | 0.62809 | 0.62809 | 0.0 | 81.57 Neigh | 0.041925 | 0.041925 | 0.041925 | 0.0 | 5.44 Comm | 0.019598 | 0.019598 | 0.019598 | 0.0 | 2.55 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.016215 | 0.016215 | 0.016215 | 0.0 | 2.11 Other | | 0.06408 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214299 -384.63627 -384.63627 -181.55132 8.0485113 -34.634618 -518.06785 -384.63627 0 214300 -384.63642 -384.63642 155.92802 247.27267 219.22042 1.2909598 -384.63642 0 214400 -384.64006 -384.64006 -5.808494 2.1891708 -3.4449989 -16.169654 -384.64006 0 214425 -384.64045 -384.64045 -9.7717401 -2.334184 -19.022572 -7.958464 -384.64045 0 Loop time of 0.186602 on 1 procs for 126 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.636273451 -384.640453853 -384.640453853 Force two-norm initial, final = 0.645891 0.0254302 Force max component initial, final = 0.62385 0.0228994 Final line search alpha, max atom move = 1.1287e-05 2.58466e-07 Iterations, force evaluations = 126 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13355 | 0.13355 | 0.13355 | 0.0 | 71.57 Neigh | 0.03247 | 0.03247 | 0.03247 | 0.0 | 17.40 Comm | 0.006448 | 0.006448 | 0.006448 | 0.0 | 3.46 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.08 Other | | 0.01392 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214425 -384.69385 -384.69385 -184.69635 -8.0496417 -38.672515 -507.3669 -384.69385 0 214500 -384.69835 -384.69835 -13.567633 -47.638109 -14.452984 21.388194 -384.69835 0 214600 -384.69839 -384.69839 1.8199669 5.6911811 4.8775073 -5.1087877 -384.69839 0 214700 -384.69839 -384.69839 -0.15226395 -0.046503422 -0.12085183 -0.28943659 -384.69839 0 214800 -384.69839 -384.69839 -0.12009247 0.10626362 -0.19125601 -0.27528501 -384.69839 0 214900 -384.69839 -384.69839 -0.0051681718 0.015390036 -0.016973175 -0.013921376 -384.69839 0 215000 -384.69839 -384.69839 -8.3720085e-05 -0.0003430632 8.6738555e-05 5.1643928e-06 -384.69839 0 215100 -384.69839 -384.69839 2.6538203e-06 -8.3251349e-06 1.957018e-06 1.4329578e-05 -384.69839 0 215195 -384.69839 -384.69839 -7.2949647e-09 -1.5656697e-08 -4.0902535e-09 -2.137944e-09 -384.69839 0 Loop time of 0.786063 on 1 procs for 770 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 = -384.693851585 -384.69839002 -384.69839002 Force two-norm initial, final = 0.633266 2.00621e-11 Force max component initial, final = 0.610772 1.88373e-11 Final line search alpha, max atom move = 1 1.88373e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6636 | 0.6636 | 0.6636 | 0.0 | 84.42 Neigh | 0.033856 | 0.033856 | 0.033856 | 0.0 | 4.31 Comm | 0.022632 | 0.022632 | 0.022632 | 0.0 | 2.88 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.10 Other | | 0.06507 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215195 -384.74836 -384.74836 -160.53882 -24.289233 -2.2147515 -455.11248 -384.74836 0 215200 -384.75037 -384.75037 -301.07417 -417.17179 -460.01642 -26.034288 -384.75037 0 215300 -384.75175 -384.75175 0.18004118 -0.87523443 -0.50309165 1.9184496 -384.75175 0 215400 -384.75177 -384.75177 -0.18005813 0.45961057 -1.0781976 0.078412668 -384.75177 0 215500 -384.75177 -384.75177 0.012673287 0.043120585 0.0027837496 -0.0078844725 -384.75177 0 215600 -384.75177 -384.75177 -0.00039529849 -0.00042856277 -0.00044008548 -0.00031724722 -384.75177 0 215628 -384.75177 -384.75177 -0.0007915074 -0.0007104102 -0.00079748444 -0.00086662756 -384.75177 0 Loop time of 0.755181 on 1 procs for 433 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.748358195 -384.75176802 -384.75176802 Force two-norm initial, final = 0.567656 1.65786e-06 Force max component initial, final = 0.547694 1.04316e-06 Final line search alpha, max atom move = 1 1.04316e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62001 | 0.62001 | 0.62001 | 0.0 | 82.10 Neigh | 0.055227 | 0.055227 | 0.055227 | 0.0 | 7.31 Comm | 0.015948 | 0.015948 | 0.015948 | 0.0 | 2.11 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.07 Other | | 0.06338 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215628 -384.7936 -384.7936 -132.0518 -45.615033 23.31823 -373.85859 -384.7936 0 215641 -384.79561 -384.79561 18.729578 178.12185 -162.30686 40.373741 -384.79561 0 Loop time of 0.0409901 on 1 procs for 13 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 = -384.793602165 -384.795606368 -384.795606368 Force two-norm initial, final = 0.470078 0.2946 Force max component initial, final = 0.449793 0.214303 Final line search alpha, max atom move = 9.55866e-08 2.04845e-08 Iterations, force evaluations = 13 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030616 | 0.030616 | 0.030616 | 0.0 | 74.69 Neigh | 0.0057969 | 0.0057969 | 0.0057969 | 0.0 | 14.14 Comm | 0.0013502 | 0.0013502 | 0.0013502 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.10 Other | | 0.003186 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 215641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215641 -384.82572 -384.82572 -76.550329 102.4987 -110.92869 -221.221 -384.82572 0 215700 -384.82762 -384.82762 -5.0153618 -7.3882464 -2.5076918 -5.1501472 -384.82762 0 215800 -384.82779 -384.82779 1.0951173 1.0794041 0.76842457 1.4375231 -384.82779 0 215900 -384.8278 -384.8278 -1.0344497 -1.2408462 -0.17160583 -1.690897 -384.8278 0 216000 -384.8278 -384.8278 -0.038690126 -0.081430001 -0.056995826 0.02235545 -384.8278 0 216100 -384.8278 -384.8278 -0.022596404 6.7524632e-05 -0.060900787 -0.0069559491 -384.8278 0 216200 -384.8278 -384.8278 0.034233871 -0.046577919 0.045369968 0.10390956 -384.8278 0 216300 -384.8278 -384.8278 -0.0038397317 0.014964153 0.019354268 -0.045837617 -384.8278 0 216400 -384.8278 -384.8278 3.0211054e-05 -0.00077561433 0.0014263868 -0.00056013932 -384.8278 0 216500 -384.8278 -384.8278 -1.7319057e-06 -9.6956553e-06 -1.3258552e-05 1.775849e-05 -384.8278 0 216600 -384.8278 -384.8278 4.3252158e-07 2.428413e-07 5.0077325e-07 5.5395019e-07 -384.8278 0 216658 -384.8278 -384.8278 3.7341577e-10 -9.9065163e-09 -2.1291246e-10 1.1239676e-08 -384.8278 0 Loop time of 1.24898 on 1 procs for 1017 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 = -384.825722562 -384.827798809 -384.827798809 Force two-norm initial, final = 0.335235 5.15196e-11 Force max component initial, final = 0.266094 1.35212e-11 Final line search alpha, max atom move = 1 1.35212e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0484 | 1.0484 | 1.0484 | 0.0 | 83.94 Neigh | 0.053874 | 0.053874 | 0.053874 | 0.0 | 4.31 Comm | 0.036017 | 0.036017 | 0.036017 | 0.0 | 2.88 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.001245 | 0.001245 | 0.001245 | 0.0 | 0.10 Other | | 0.1092 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 99 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216658 -384.84374 -384.84374 -50.457935 -100.69002 85.118985 -135.80277 -384.84374 0 216700 -384.84403 -384.84403 2.8433547 2.7580104 3.0137919 2.7582618 -384.84403 0 216800 -384.84405 -384.84405 0.75338795 0.25722007 0.66161652 1.3413273 -384.84405 0 216900 -384.84405 -384.84405 -0.06423157 -0.27272433 -0.40634893 0.48637854 -384.84405 0 217000 -384.84405 -384.84405 0.0033119409 0.070591443 0.01810689 -0.078762511 -384.84405 0 217100 -384.84405 -384.84405 -0.00087850366 -0.0098276153 -3.0399864e-06 0.0071951443 -384.84405 0 217200 -384.84405 -384.84405 0.0055947957 0.012881975 0.0046849425 -0.00078253089 -384.84405 0 217300 -384.84405 -384.84405 -2.0700832e-05 4.127162e-05 0.00049454376 -0.00059791788 -384.84405 0 217400 -384.84405 -384.84405 -9.3580556e-08 2.2554922e-06 1.0380714e-06 -3.5743053e-06 -384.84405 0 217446 -384.84405 -384.84405 4.676845e-09 4.242543e-09 4.928101e-09 4.859891e-09 -384.84405 0 Loop time of 0.911428 on 1 procs for 788 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.843742568 -384.84404808 -384.84404808 Force two-norm initial, final = 0.232282 1.22535e-11 Force max component initial, final = 0.163329 5.92537e-12 Final line search alpha, max atom move = 1 5.92537e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77679 | 0.77679 | 0.77679 | 0.0 | 85.23 Neigh | 0.02373 | 0.02373 | 0.02373 | 0.0 | 2.60 Comm | 0.0262 | 0.0262 | 0.0262 | 0.0 | 2.87 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.10 Other | | 0.08367 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217446 -384.84452 -384.84452 -2.8296624 -117.67868 111.97594 -2.7862434 -384.84452 0 217500 -384.84457 -384.84457 -0.070075126 -0.16017519 -0.14789609 0.097845909 -384.84457 0 217600 -384.84457 -384.84457 0.067597002 -0.18931732 -0.15131595 0.54342428 -384.84457 0 217700 -384.84457 -384.84457 0.0024214588 -0.048036176 0.10701981 -0.051719257 -384.84457 0 217800 -384.84457 -384.84457 0.016041193 0.017943198 0.017883868 0.012296513 -384.84457 0 217900 -384.84457 -384.84457 -1.0459315e-05 0.00014184227 -0.00021164896 3.8428743e-05 -384.84457 0 218000 -384.84457 -384.84457 -7.210742e-08 -9.7420225e-08 4.7744824e-08 -1.6664686e-07 -384.84457 0 218084 -384.84457 -384.84457 2.3692684e-09 2.9872562e-09 7.849151e-10 3.3356339e-09 -384.84457 0 Loop time of 0.733069 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 = -384.844523333 -384.844572779 -384.844572779 Force two-norm initial, final = 0.195743 7.3012e-12 Force max component initial, final = 0.141521 4.01144e-12 Final line search alpha, max atom move = 1 4.01144e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63838 | 0.63838 | 0.63838 | 0.0 | 87.08 Neigh | 0.0043333 | 0.0043333 | 0.0043333 | 0.0 | 0.59 Comm | 0.020486 | 0.020486 | 0.020486 | 0.0 | 2.79 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.10 Other | | 0.06904 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218084 -384.83146 -384.83146 38.958212 -125.48576 130.24931 112.11109 -384.83146 0 218100 -384.83166 -384.83166 2.9543711 6.8011475 -2.1401135 4.2020793 -384.83166 0 218200 -384.83169 -384.83169 -0.12519447 -0.93649591 1.1087877 -0.54787517 -384.83169 0 218300 -384.83169 -384.83169 0.016877632 0.010627526 -0.036140997 0.076146367 -384.83169 0 218310 -384.83169 -384.83169 0.061656987 0.039967151 0.073228197 0.071775613 -384.83169 0 Loop time of 0.268198 on 1 procs for 226 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.831463868 -384.8316937 -384.8316937 Force two-norm initial, final = 0.258793 0.000158871 Force max component initial, final = 0.156638 8.80498e-05 Final line search alpha, max atom move = 1 8.80498e-05 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22171 | 0.22171 | 0.22171 | 0.0 | 82.67 Neigh | 0.014043 | 0.014043 | 0.014043 | 0.0 | 5.24 Comm | 0.008137 | 0.008137 | 0.008137 | 0.0 | 3.03 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.03 Modify | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.10 Other | | 0.02398 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 218310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218310 -384.80708 -384.80708 76.89618 26.405386 -5.61103 209.89418 -384.80708 0 218400 -384.80768 -384.80768 6.7033713 9.5920498 3.8396554 6.6784088 -384.80768 0 218500 -384.80768 -384.80768 -0.91165534 -0.75891387 -0.98822167 -0.98783047 -384.80768 0 218600 -384.80768 -384.80768 -0.73516021 -0.5836268 -0.88143047 -0.74042335 -384.80768 0 218700 -384.80768 -384.80768 0.10639097 0.003055011 -0.13220674 0.44832463 -384.80768 0 218800 -384.80768 -384.80768 0.0065997214 -0.0029214975 0.037718916 -0.014998254 -384.80768 0 218900 -384.80768 -384.80768 0.0010051046 0.0052708976 -0.0050628059 0.0028072222 -384.80768 0 219000 -384.80768 -384.80768 0.00029576749 -0.0013391222 0.001957039 0.0002693857 -384.80768 0 219100 -384.80768 -384.80768 -2.7512673e-07 -4.0770767e-07 -1.852331e-07 -2.3243941e-07 -384.80768 0 219200 -384.80768 -384.80768 -7.0138037e-08 -2.1135074e-07 8.0713725e-08 -7.9777092e-08 -384.80768 0 219283 -384.80768 -384.80768 2.5331976e-09 2.4909398e-09 3.0975835e-09 2.0110695e-09 -384.80768 0 Loop time of 1.10981 on 1 procs for 973 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.807079127 -384.807683306 -384.807683306 Force two-norm initial, final = 0.263602 7.57269e-12 Force max component initial, final = 0.252433 3.72607e-12 Final line search alpha, max atom move = 1 3.72607e-12 Iterations, force evaluations = 973 1945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95002 | 0.95002 | 0.95002 | 0.0 | 85.60 Neigh | 0.025016 | 0.025016 | 0.025016 | 0.0 | 2.25 Comm | 0.031996 | 0.031996 | 0.031996 | 0.0 | 2.88 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.10 Other | | 0.1014 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219283 -384.78087 -384.78087 81.82637 -116.78046 127.39137 234.8682 -384.78087 0 219300 -384.78155 -384.78155 -31.836637 -73.855007 1.594912 -23.249816 -384.78155 0 219400 -384.78166 -384.78166 3.0921599 3.2507621 3.0139207 3.011797 -384.78166 0 219500 -384.78166 -384.78166 -0.14255519 0.311669 0.046140928 -0.7854755 -384.78166 0 219600 -384.78166 -384.78166 -0.032596654 -0.037097142 -0.049623094 -0.011069726 -384.78166 0 219700 -384.78166 -384.78166 0.00040506597 0.00052187507 0.00028747082 0.00040585201 -384.78166 0 219800 -384.78166 -384.78166 1.9266771e-07 2.130229e-07 2.3002156e-07 1.3495866e-07 -384.78166 0 219900 -384.78166 -384.78166 -1.3896066e-09 -2.6596114e-09 -1.9171287e-10 -1.3174954e-09 -384.78166 0 219943 -384.78166 -384.78166 7.4083753e-10 2.5667591e-10 2.0332284e-09 -6.7391767e-11 -384.78166 0 Loop time of 0.973517 on 1 procs for 660 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.780866807 -384.781657849 -384.781657849 Force two-norm initial, final = 0.359128 3.30339e-12 Force max component initial, final = 0.282498 2.44543e-12 Final line search alpha, max atom move = 1 2.44543e-12 Iterations, force evaluations = 660 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84349 | 0.84349 | 0.84349 | 0.0 | 86.64 Neigh | 0.018672 | 0.018672 | 0.018672 | 0.0 | 1.92 Comm | 0.020936 | 0.020936 | 0.020936 | 0.0 | 2.15 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.07 Other | | 0.08958 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219943 -384.7503 -384.7503 97.403363 -109.98058 126.64844 275.54223 -384.7503 0 220000 -384.75133 -384.75133 2.685949 3.364978 -3.0373149 7.7301839 -384.75133 0 220100 -384.75135 -384.75135 2.3095013 2.5972601 1.6213956 2.709848 -384.75135 0 220200 -384.75135 -384.75135 -0.11189533 -0.19622665 -0.023161887 -0.11629746 -384.75135 0 220300 -384.75135 -384.75135 -2.0926788e-05 0.00032714696 0.0009740425 -0.0013639698 -384.75135 0 220321 -384.75135 -384.75135 -1.697717e-07 -6.4442923e-07 7.0161689e-08 6.4952452e-08 -384.75135 0 Loop time of 0.544796 on 1 procs for 378 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.750303175 -384.751352773 -384.751352773 Force two-norm initial, final = 0.39832 7.80417e-08 Force max component initial, final = 0.331459 1.31698e-08 Final line search alpha, max atom move = 0.5 6.58489e-09 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39267 | 0.39267 | 0.39267 | 0.0 | 72.08 Neigh | 0.10761 | 0.10761 | 0.10761 | 0.0 | 19.75 Comm | 0.012124 | 0.012124 | 0.012124 | 0.0 | 2.23 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.07 Other | | 0.03194 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220321 -384.71988 -384.71988 99.086676 -98.932324 115.80156 280.3908 -384.71988 0 220400 -384.72094 -384.72094 -2.7669173 -4.6865711 -0.55967088 -3.0545101 -384.72094 0 220500 -384.72095 -384.72095 -1.2836115 -2.4710385 -0.98632752 -0.39346855 -384.72095 0 220600 -384.72095 -384.72095 0.19430778 -0.094623363 0.12113929 0.55640742 -384.72095 0 220700 -384.72095 -384.72095 0.0069096371 0.04821828 -0.06813444 0.040645071 -384.72095 0 220800 -384.72095 -384.72095 0.0043561997 5.8111058e-05 0.0062933631 0.006717125 -384.72095 0 220900 -384.72095 -384.72095 0.00055152949 0.00046317516 0.0005753943 0.000616019 -384.72095 0 221000 -384.72095 -384.72095 1.1501472e-05 -2.7072079e-05 6.9279453e-05 -7.7029576e-06 -384.72095 0 221100 -384.72095 -384.72095 -1.0348138e-08 -2.3266281e-08 -2.2448895e-08 1.4670762e-08 -384.72095 0 221168 -384.72095 -384.72095 -9.0160603e-09 9.4573661e-09 -1.670865e-08 -1.9796897e-08 -384.72095 0 Loop time of 0.829539 on 1 procs for 847 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 = -384.71987829 -384.720950429 -384.720950429 Force two-norm initial, final = 0.394596 3.34213e-11 Force max component initial, final = 0.33734 2.38147e-11 Final line search alpha, max atom move = 1 2.38147e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71475 | 0.71475 | 0.71475 | 0.0 | 86.16 Neigh | 0.022547 | 0.022547 | 0.022547 | 0.0 | 2.72 Comm | 0.023668 | 0.023668 | 0.023668 | 0.0 | 2.85 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.09 Other | | 0.06768 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221168 -384.6921 -384.6921 92.30423 -83.083934 100.10756 259.88906 -384.6921 0 221200 -384.69295 -384.69295 23.722546 8.9196226 37.188648 25.059367 -384.69295 0 221300 -384.693 -384.693 0.38836182 0.3153913 0.95687702 -0.10718285 -384.693 0 221400 -384.69301 -384.69301 0.47477418 -0.32921965 0.68746595 1.0660762 -384.69301 0 221500 -384.69301 -384.69301 0.33375635 0.75890588 0.13416377 0.1081994 -384.69301 0 221600 -384.69301 -384.69301 0.023571704 0.027249247 0.043489127 -2.3262422e-05 -384.69301 0 221700 -384.69301 -384.69301 -6.4581843e-05 0.0003176881 1.8787771e-05 -0.0005302214 -384.69301 0 221800 -384.69301 -384.69301 2.1534201e-05 1.9842869e-05 2.031055e-05 2.4449184e-05 -384.69301 0 221900 -384.69301 -384.69301 -7.2005118e-06 -6.5344906e-06 -4.1462978e-06 -1.0920747e-05 -384.69301 0 221934 -384.69301 -384.69301 -2.4564712e-08 -3.2903829e-08 -3.5284478e-08 -5.5058281e-09 -384.69301 0 Loop time of 0.754924 on 1 procs for 766 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.692095281 -384.693005607 -384.693005607 Force two-norm initial, final = 0.359663 6.86899e-11 Force max component initial, final = 0.31272 4.24598e-11 Final line search alpha, max atom move = 1 4.24598e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63471 | 0.63471 | 0.63471 | 0.0 | 84.08 Neigh | 0.036353 | 0.036353 | 0.036353 | 0.0 | 4.82 Comm | 0.021669 | 0.021669 | 0.021669 | 0.0 | 2.87 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.10 Other | | 0.06129 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221934 -384.66895 -384.66895 78.082531 -65.116176 80.492487 218.87128 -384.66895 0 222000 -384.66958 -384.66958 2.2991881 0.41324959 3.3657168 3.1185978 -384.66958 0 222100 -384.6696 -384.6696 -0.12833277 -0.30659441 -0.18426056 0.10585664 -384.6696 0 222200 -384.6696 -384.6696 0.27792685 0.24636059 0.36864628 0.21877368 -384.6696 0 222300 -384.6696 -384.6696 0.037534979 0.03647861 0.015699282 0.060427045 -384.6696 0 222400 -384.6696 -384.6696 -0.00059308271 -0.0068515913 0.0050288394 4.3503757e-05 -384.6696 0 222500 -384.6696 -384.6696 -0.0078851272 -0.0064500057 -0.0080728831 -0.0091324928 -384.6696 0 222600 -384.6696 -384.6696 -9.5908594e-05 -0.0010656709 0.0002592831 0.00051866202 -384.6696 0 222644 -384.6696 -384.6696 0.00025611285 0.000201633 8.4214223e-05 0.00048249131 -384.6696 0 Loop time of 1.39434 on 1 procs for 710 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.668952338 -384.669595656 -384.669595656 Force two-norm initial, final = 0.299765 7.76554e-07 Force max component initial, final = 0.263401 5.80604e-07 Final line search alpha, max atom move = 1 5.80604e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2604 | 1.2604 | 1.2604 | 0.0 | 90.39 Neigh | 0.021174 | 0.021174 | 0.021174 | 0.0 | 1.52 Comm | 0.020309 | 0.020309 | 0.020309 | 0.0 | 1.46 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.05 Other | | 0.09161 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19467 ave 19467 max 19467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19467 Ave neighs/atom = 167.819 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222644 -384.65141 -384.65141 60.040708 -44.817419 59.018218 165.92133 -384.65141 0 222700 -384.65177 -384.65177 2.9559385 1.517036 5.7878809 1.5628987 -384.65177 0 222800 -384.65178 -384.65178 0.24043397 -0.08563882 0.10036639 0.70657435 -384.65178 0 222900 -384.65178 -384.65178 0.93964826 0.17147256 0.77992079 1.8675514 -384.65178 0 223000 -384.65178 -384.65178 0.28292455 0.33505253 0.24020828 0.27351285 -384.65178 0 223100 -384.65178 -384.65178 0.13996247 0.18081299 0.21001342 0.029060987 -384.65178 0 223200 -384.65178 -384.65178 -0.045491401 -0.034183336 -0.057506621 -0.044784245 -384.65178 0 223300 -384.65178 -384.65178 0.0029583214 0.0043745601 0.00061538653 0.0038850176 -384.65178 0 223305 -384.65178 -384.65178 -6.0565022e-06 0.0034428164 -0.0013567032 -0.0021042827 -384.65178 0 Loop time of 1.28234 on 1 procs for 661 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.651413206 -384.651780037 -384.651780037 Force two-norm initial, final = 0.224992 5.54039e-06 Force max component initial, final = 0.199703 4.14458e-06 Final line search alpha, max atom move = 1 4.14458e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0963 | 1.0963 | 1.0963 | 0.0 | 85.49 Neigh | 0.038272 | 0.038272 | 0.038272 | 0.0 | 2.98 Comm | 0.03244 | 0.03244 | 0.03244 | 0.0 | 2.53 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.06 Other | | 0.1145 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223305 -384.64046 -384.64046 38.003389 -24.775211 36.422768 102.36261 -384.64046 0 223400 -384.6406 -384.6406 -0.13619688 0.66671526 -0.6854754 -0.3898305 -384.6406 0 223500 -384.6406 -384.6406 -0.89578357 -0.51883126 -0.74405066 -1.4244688 -384.6406 0 223600 -384.6406 -384.6406 -0.033630456 -0.067739377 -0.058424488 0.025272496 -384.6406 0 223700 -384.6406 -384.6406 -0.0011527717 -0.0061858644 -0.0083017185 0.011029268 -384.6406 0 223745 -384.6406 -384.6406 5.3374341e-05 1.3600451e-05 8.2735987e-05 6.3786585e-05 -384.6406 0 Loop time of 0.4677 on 1 procs for 440 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.640459176 -384.640602544 -384.640602544 Force two-norm initial, final = 0.138083 5.37344e-07 Force max component initial, final = 0.123215 1.41133e-07 Final line search alpha, max atom move = 1 1.41133e-07 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40238 | 0.40238 | 0.40238 | 0.0 | 86.03 Neigh | 0.010309 | 0.010309 | 0.010309 | 0.0 | 2.20 Comm | 0.013037 | 0.013037 | 0.013037 | 0.0 | 2.79 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.10 Other | | 0.04142 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223745 -384.63701 -384.63701 12.277607 -7.5711485 12.120949 32.28302 -384.63701 0 223800 -384.63702 -384.63702 0.014344053 0.014821443 -0.029686958 0.057897675 -384.63702 0 223900 -384.63702 -384.63702 0.034811063 -0.76787053 0.36302426 0.50927945 -384.63702 0 224000 -384.63702 -384.63702 0.081334751 0.20485133 -0.028978248 0.068131175 -384.63702 0 224100 -384.63702 -384.63702 -0.020125224 -0.077010417 -0.12382567 0.14046041 -384.63702 0 224200 -384.63702 -384.63702 -1.8032092e-05 -0.00021638632 3.3476972e-05 0.00012881307 -384.63702 0 Loop time of 0.483235 on 1 procs for 455 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 = -384.637005136 -384.637024646 -384.637024646 Force two-norm initial, final = 0.0442038 1.46166e-06 Force max component initial, final = 0.038862 3.98503e-07 Final line search alpha, max atom move = 1 3.98503e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42211 | 0.42211 | 0.42211 | 0.0 | 87.35 Neigh | 0.0049391 | 0.0049391 | 0.0049391 | 0.0 | 1.02 Comm | 0.013197 | 0.013197 | 0.013197 | 0.0 | 2.73 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.11 Other | | 0.04238 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 224200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224200 -384.64109 -384.64109 -13.454255 8.780839 -12.698739 -36.444865 -384.64109 0 224300 -384.64111 -384.64111 0.21943011 0.26692242 0.25480548 0.13656243 -384.64111 0 224400 -384.64111 -384.64111 0.27135307 0.39041801 0.32878106 0.094860151 -384.64111 0 224500 -384.64111 -384.64111 0.069644494 0.076296628 0.076466931 0.056169924 -384.64111 0 224600 -384.64111 -384.64111 -0.021132071 0.038573883 0.06807344 -0.17004353 -384.64111 0 224700 -384.64111 -384.64111 -0.061783734 -0.041723188 -0.18806258 0.044434566 -384.64111 0 224800 -384.64111 -384.64111 -0.006793964 -0.0098019967 -0.0045002505 -0.0060796449 -384.64111 0 224802 -384.64111 -384.64111 -0.015928403 0.0061858719 -0.010660585 -0.043310496 -384.64111 0 Loop time of 0.925033 on 1 procs for 602 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.641090676 -384.641113379 -384.641113379 Force two-norm initial, final = 0.0493551 5.44977e-05 Force max component initial, final = 0.0438728 5.21384e-05 Final line search alpha, max atom move = 1 5.21384e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80462 | 0.80462 | 0.80462 | 0.0 | 86.98 Neigh | 0.0020099 | 0.0020099 | 0.0020099 | 0.0 | 0.22 Comm | 0.017058 | 0.017058 | 0.017058 | 0.0 | 1.84 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.07 Other | | 0.1006 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224802 -384.65227 -384.65227 -37.032369 26.749787 -35.698552 -102.14834 -384.65227 0 224900 -384.65242 -384.65242 -0.40960067 0.98506248 4.8655819 -7.0794463 -384.65242 0 225000 -384.65242 -384.65242 -0.30817698 -0.54907428 -0.76446333 0.38900667 -384.65242 0 225100 -384.65242 -384.65242 -0.16108962 -0.25468052 -0.26543921 0.03685088 -384.65242 0 225200 -384.65242 -384.65242 0.2371309 0.22903675 0.28994364 0.19241232 -384.65242 0 225300 -384.65242 -384.65242 -0.00019001001 -0.00039286725 0.00049009567 -0.00066725844 -384.65242 0 225400 -384.65242 -384.65242 2.0454442e-07 -1.4805984e-07 4.9438157e-07 2.6731154e-07 -384.65242 0 225500 -384.65242 -384.65242 3.7890194e-08 9.0412463e-08 -2.0696143e-08 4.3954261e-08 -384.65242 0 225536 -384.65242 -384.65242 -1.4962414e-09 -5.0513654e-09 6.7256493e-09 -6.163008e-09 -384.65242 0 Loop time of 0.866219 on 1 procs for 734 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.652271512 -384.652418148 -384.652418148 Force two-norm initial, final = 0.138085 1.39353e-11 Force max component initial, final = 0.122965 8.09592e-12 Final line search alpha, max atom move = 1 8.09592e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73476 | 0.73476 | 0.73476 | 0.0 | 84.82 Neigh | 0.020602 | 0.020602 | 0.020602 | 0.0 | 2.38 Comm | 0.020076 | 0.020076 | 0.020076 | 0.0 | 2.32 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.08 Other | | 0.0899 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225536 -384.66992 -384.66992 -57.66207 45.462826 -56.818106 -161.63093 -384.66992 0 225600 -384.67027 -384.67027 -6.0950595 -19.966052 0.064055021 1.6168188 -384.67027 0 225700 -384.67028 -384.67028 0.6297557 0.69102174 0.025985046 1.1722603 -384.67028 0 225800 -384.67028 -384.67028 0.45145112 -0.33038869 1.134187 0.55055501 -384.67028 0 225900 -384.67028 -384.67028 0.66000743 0.68294024 0.81155941 0.48552263 -384.67028 0 226000 -384.67028 -384.67028 -0.048290768 0.055908104 -0.12216771 -0.078612696 -384.67028 0 226100 -384.67028 -384.67028 -0.07821805 0.11949913 -0.16516344 -0.18898983 -384.67028 0 226200 -384.67028 -384.67028 0.056177442 0.043278345 0.13242442 -0.0071704443 -384.67028 0 226300 -384.67028 -384.67028 -0.0013498649 -0.01243496 0.03812638 -0.029741015 -384.67028 0 226400 -384.67028 -384.67028 4.4589002e-06 -1.7789122e-06 -1.4996791e-05 3.0152403e-05 -384.67028 0 226500 -384.67028 -384.67028 1.3163839e-08 4.4801104e-08 6.1356726e-08 -6.6666312e-08 -384.67028 0 226572 -384.67028 -384.67028 5.4350873e-09 -7.3339945e-09 1.3852841e-08 9.7864149e-09 -384.67028 0 Loop time of 1.0195 on 1 procs for 1036 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 = -384.66991701 -384.670283102 -384.670283102 Force two-norm initial, final = 0.21946 2.25561e-11 Force max component initial, final = 0.194557 1.66739e-11 Final line search alpha, max atom move = 1 1.66739e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88499 | 0.88499 | 0.88499 | 0.0 | 86.81 Neigh | 0.020689 | 0.020689 | 0.020689 | 0.0 | 2.03 Comm | 0.027984 | 0.027984 | 0.027984 | 0.0 | 2.74 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.09 Other | | 0.0847 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226572 -384.69337 -384.69337 -75.462037 62.473565 -76.952628 -211.90705 -384.69337 0 226600 -384.69394 -384.69394 37.248272 43.922192 -2.1582416 69.980865 -384.69394 0 226700 -384.694 -384.694 2.6392228 0.11305026 3.2711417 4.5334765 -384.694 0 226800 -384.694 -384.694 0.15106724 0.23790133 0.56592645 -0.35062605 -384.694 0 226900 -384.694 -384.694 0.21183059 0.21587721 0.26122747 0.15838708 -384.694 0 227000 -384.694 -384.694 0.015694766 -0.13970295 0.084545226 0.10224202 -384.694 0 227100 -384.694 -384.694 0.0047517494 0.057169714 -0.024895239 -0.018019227 -384.694 0 227200 -384.694 -384.694 0.031370929 0.04716968 0.023354759 0.023588349 -384.694 0 227300 -384.694 -384.694 0.00051248821 0.0011173469 0.00040910391 1.1013843e-05 -384.694 0 227400 -384.694 -384.694 7.1146846e-07 -3.817501e-05 -2.3710461e-05 6.4019877e-05 -384.694 0 227500 -384.694 -384.694 -2.4759005e-08 -6.9426009e-08 1.4968292e-08 -1.98193e-08 -384.694 0 227594 -384.694 -384.694 1.5768533e-08 -1.7439193e-09 2.0472636e-08 2.8576882e-08 -384.694 0 Loop time of 0.99294 on 1 procs for 1022 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 = -384.693367939 -384.694004027 -384.694004027 Force two-norm initial, final = 0.289555 4.26827e-11 Force max component initial, final = 0.255051 3.43982e-11 Final line search alpha, max atom move = 1 3.43982e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85986 | 0.85986 | 0.85986 | 0.0 | 86.60 Neigh | 0.021984 | 0.021984 | 0.021984 | 0.0 | 2.21 Comm | 0.027309 | 0.027309 | 0.027309 | 0.0 | 2.75 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.10 Other | | 0.0826 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227594 -384.72097 -384.72097 -86.880601 80.339152 -94.67452 -246.30643 -384.72097 0 227600 -384.72149 -384.72149 251.56232 240.93558 293.71032 220.04108 -384.72149 0 227700 -384.72185 -384.72185 -2.1718555 0.25813561 -3.1829876 -3.5907146 -384.72185 0 227800 -384.72185 -384.72185 0.0021111192 -0.6795866 0.22491172 0.46100825 -384.72185 0 227900 -384.72185 -384.72185 0.036433905 0.047755535 0.0086863425 0.052859837 -384.72185 0 228000 -384.72185 -384.72185 -0.004159902 -0.0051527492 -0.002914672 -0.0044122848 -384.72185 0 228100 -384.72185 -384.72185 -6.0309179e-07 -1.8836712e-08 -1.1584495e-06 -6.3198911e-07 -384.72185 0 228200 -384.72185 -384.72185 -8.872395e-10 -2.9528513e-09 5.4329492e-10 -2.5216214e-10 -384.72185 0 228244 -384.72185 -384.72185 -1.876123e-08 -5.2465588e-08 -9.0463573e-09 5.228256e-09 -384.72185 0 Loop time of 0.714895 on 1 procs for 650 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 = -384.720969872 -384.721849397 -384.721849397 Force two-norm initial, final = 0.341305 6.45971e-11 Force max component initial, final = 0.296418 6.31185e-11 Final line search alpha, max atom move = 1 6.31185e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61021 | 0.61021 | 0.61021 | 0.0 | 85.36 Neigh | 0.021734 | 0.021734 | 0.021734 | 0.0 | 3.04 Comm | 0.020068 | 0.020068 | 0.020068 | 0.0 | 2.81 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.09 Other | | 0.0621 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 49 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 : 228244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228244 -384.75104 -384.75104 -92.740418 94.280796 -108.75252 -263.74953 -384.75104 0 228270 -384.75227 -384.75227 25.307722 24.379645 7.2757278 44.267793 -384.75227 0 Loop time of 0.0570571 on 1 procs for 26 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 = -384.751037288 -384.752268263 -384.752268263 Force two-norm initial, final = 0.371519 0.063066 Force max component initial, final = 0.317365 0.0532742 Final line search alpha, max atom move = 2.23494e-06 1.19065e-07 Iterations, force evaluations = 26 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040838 | 0.040838 | 0.040838 | 0.0 | 71.57 Neigh | 0.010345 | 0.010345 | 0.010345 | 0.0 | 18.13 Comm | 0.0020027 | 0.0020027 | 0.0020027 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.06 Other | | 0.003836 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228270 -384.7811 -384.7811 -65.301749 126.90431 -109.98122 -212.82834 -384.7811 0 228300 -384.78219 -384.78219 10.68945 23.096295 13.249199 -4.2771421 -384.78219 0 228400 -384.78276 -384.78276 0.9034678 1.0934884 0.46558574 1.1513293 -384.78276 0 228500 -384.78277 -384.78277 0.67068251 0.45782562 0.45808527 1.0961367 -384.78277 0 228600 -384.78277 -384.78277 0.51765897 0.79706325 0.43402793 0.32188573 -384.78277 0 228700 -384.78277 -384.78277 1.0331905 1.1246459 0.72707513 1.2478505 -384.78277 0 228800 -384.78277 -384.78277 0.0035269678 0.0027940491 0.0040262641 0.0037605902 -384.78277 0 228900 -384.78277 -384.78277 1.42619e-05 1.5563371e-05 5.7408423e-06 2.1481485e-05 -384.78277 0 229000 -384.78277 -384.78277 1.7707935e-08 -1.3336542e-08 1.0808773e-08 5.5651575e-08 -384.78277 0 229021 -384.78277 -384.78277 3.4194115e-09 8.4340835e-09 5.033115e-09 -3.208964e-09 -384.78277 0 Loop time of 0.883098 on 1 procs for 751 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.781100836 -384.782766125 -384.782766125 Force two-norm initial, final = 0.335393 1.45138e-11 Force max component initial, final = 0.256047 1.01427e-11 Final line search alpha, max atom move = 1 1.01427e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74234 | 0.74234 | 0.74234 | 0.0 | 84.06 Neigh | 0.042025 | 0.042025 | 0.042025 | 0.0 | 4.76 Comm | 0.021803 | 0.021803 | 0.021803 | 0.0 | 2.47 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.08 Other | | 0.07606 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229021 -384.80738 -384.80738 -75.492536 111.18438 -118.0511 -219.61089 -384.80738 0 229100 -384.80828 -384.80828 2.7196859 2.7822906 2.4089174 2.9678496 -384.80828 0 229200 -384.80829 -384.80829 0.27593498 -0.39391796 0.67387757 0.54784533 -384.80829 0 229300 -384.80829 -384.80829 0.16167019 -0.14212477 -0.059655443 0.6867908 -384.80829 0 229400 -384.80829 -384.80829 -0.17843607 -0.22880664 -0.55959997 0.25309839 -384.80829 0 229500 -384.80829 -384.80829 0.0058165898 -0.00082116335 0.029223739 -0.010952806 -384.80829 0 229600 -384.80829 -384.80829 -0.0001304983 0.0012602557 0.00046063505 -0.0021123857 -384.80829 0 229700 -384.80829 -384.80829 -0.00010230486 0.00021337663 2.9127076e-05 -0.0005494183 -384.80829 0 229800 -384.80829 -384.80829 5.5110138e-08 7.401504e-08 4.294178e-08 4.8373593e-08 -384.80829 0 229808 -384.80829 -384.80829 -5.6108581e-10 -3.5598102e-08 -2.2274794e-08 5.6189638e-08 -384.80829 0 Loop time of 0.80995 on 1 procs for 787 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.807379095 -384.808290922 -384.808290922 Force two-norm initial, final = 0.336208 9.11744e-11 Force max component initial, final = 0.264177 6.7601e-11 Final line search alpha, max atom move = 1 6.7601e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69311 | 0.69311 | 0.69311 | 0.0 | 85.58 Neigh | 0.026833 | 0.026833 | 0.026833 | 0.0 | 3.31 Comm | 0.022482 | 0.022482 | 0.022482 | 0.0 | 2.78 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.11 Other | | 0.06647 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229808 -384.82525 -384.82525 -51.251045 109.79662 -116.19492 -147.35483 -384.82525 0 229900 -384.82561 -384.82561 -1.1754116 1.0209277 -2.6339817 -1.9131808 -384.82561 0 230000 -384.82561 -384.82561 -0.45321276 -0.28703284 -0.22814054 -0.84446489 -384.82561 0 230100 -384.82561 -384.82561 -0.028912069 0.040593059 -0.034017741 -0.093311525 -384.82561 0 230200 -384.82561 -384.82561 0.011478466 0.052079522 -0.016442349 -0.0012017753 -384.82561 0 230300 -384.82561 -384.82561 0.10935778 0.076057474 0.15357462 0.098441232 -384.82561 0 230400 -384.82561 -384.82561 0.017530919 0.014920843 0.013236519 0.024435395 -384.82561 0 230500 -384.82561 -384.82561 0.00070610862 0.0010761571 0.001280494 -0.00023832521 -384.82561 0 230600 -384.82561 -384.82561 3.1573619e-08 -3.0046602e-08 1.4350001e-06 -1.3102326e-06 -384.82561 0 230700 -384.82561 -384.82561 4.3698873e-09 -3.3029627e-09 2.9645167e-08 -1.3232543e-08 -384.82561 0 230719 -384.82561 -384.82561 -9.0562173e-09 -1.3240137e-08 -1.9471634e-09 -1.1981351e-08 -384.82561 0 Loop time of 0.961831 on 1 procs for 911 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.825247704 -384.825609328 -384.825609328 Force two-norm initial, final = 0.266133 2.29474e-11 Force max component initial, final = 0.177238 1.59196e-11 Final line search alpha, max atom move = 1 1.59196e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82103 | 0.82103 | 0.82103 | 0.0 | 85.36 Neigh | 0.017895 | 0.017895 | 0.017895 | 0.0 | 1.86 Comm | 0.025114 | 0.025114 | 0.025114 | 0.0 | 2.61 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.09 Other | | 0.09672 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230719 -384.83 -384.83 -11.95048 104.24738 -99.587985 -40.510838 -384.83 0 230800 -384.83007 -384.83007 0.53629984 0.54070008 0.5818104 0.48638903 -384.83007 0 230900 -384.83007 -384.83007 0.39094266 0.45859367 0.55739644 0.15683786 -384.83007 0 231000 -384.83007 -384.83007 0.076827788 0.1876941 -0.064509157 0.10729842 -384.83007 0 231100 -384.83007 -384.83007 -0.00031429982 -0.032364975 0.010303255 0.02111882 -384.83007 0 231200 -384.83007 -384.83007 -0.10435233 -0.12120713 -0.11854998 -0.073299892 -384.83007 0 231300 -384.83007 -384.83007 -0.00013400374 -0.00045442846 0.00031634402 -0.00026392678 -384.83007 0 231400 -384.83007 -384.83007 5.121625e-05 -0.00076682609 0.00087473609 4.5738753e-05 -384.83007 0 231500 -384.83007 -384.83007 1.2257549e-07 1.1937583e-07 1.2913249e-07 1.1921816e-07 -384.83007 0 231510 -384.83007 -384.83007 -2.7487855e-09 -4.0811495e-09 -1.6972057e-09 -2.4680014e-09 -384.83007 0 Loop time of 1.32407 on 1 procs for 791 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.830001743 -384.830069425 -384.830069425 Force two-norm initial, final = 0.180988 1.64751e-11 Force max component initial, final = 0.125379 4.90726e-12 Final line search alpha, max atom move = 1 4.90726e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1972 | 1.1972 | 1.1972 | 0.0 | 90.42 Neigh | 0.0048091 | 0.0048091 | 0.0048091 | 0.0 | 0.36 Comm | 0.038768 | 0.038768 | 0.038768 | 0.0 | 2.93 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.06 Other | | 0.08237 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 231510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231510 -384.81897 -384.81897 35.510526 91.131056 -77.205792 92.606314 -384.81897 0 231600 -384.81911 -384.81911 0.86056867 -1.1544496 1.9081924 1.8279632 -384.81911 0 231700 -384.81912 -384.81912 0.22582093 -0.10110397 0.33098326 0.4475835 -384.81912 0 231800 -384.81912 -384.81912 0.0017800473 -0.032912463 0.049114182 -0.010861577 -384.81912 0 231900 -384.81912 -384.81912 -0.00040308076 -0.0082001165 0.009314174 -0.0023232997 -384.81912 0 232000 -384.81912 -384.81912 -6.7721369e-09 -4.498526e-08 -1.4316074e-07 1.6782959e-07 -384.81912 0 232100 -384.81912 -384.81912 8.1470536e-10 3.6254099e-10 -1.4018417e-09 3.4834168e-09 -384.81912 0 232163 -384.81912 -384.81912 -2.2993111e-08 -1.7010484e-08 -9.1763568e-09 -4.2792494e-08 -384.81912 0 Loop time of 0.753384 on 1 procs for 653 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.818966172 -384.819117806 -384.819117806 Force two-norm initial, final = 0.184668 5.75712e-11 Force max component initial, final = 0.111376 5.14636e-11 Final line search alpha, max atom move = 1 5.14636e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65577 | 0.65577 | 0.65577 | 0.0 | 87.04 Neigh | 0.010203 | 0.010203 | 0.010203 | 0.0 | 1.35 Comm | 0.017095 | 0.017095 | 0.017095 | 0.0 | 2.27 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.08 Other | | 0.06957 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 232163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232163 -384.79274 -384.79274 81.045601 65.123874 -50.735955 228.74888 -384.79274 0 232200 -384.79344 -384.79344 6.0794366 1.513977 11.111778 5.612555 -384.79344 0 232300 -384.79349 -384.79349 0.17656885 1.590054 0.31992512 -1.3802726 -384.79349 0 232400 -384.79349 -384.79349 0.96772261 0.43956637 0.94079533 1.5228061 -384.79349 0 232500 -384.79349 -384.79349 0.049187011 0.073919868 -0.0022340916 0.075875257 -384.79349 0 232600 -384.79349 -384.79349 0.00015673084 0.0018734471 0.014407303 -0.015810558 -384.79349 0 232700 -384.79349 -384.79349 -0.014122772 -0.015656697 -0.013601751 -0.013109868 -384.79349 0 232800 -384.79349 -384.79349 0.0044200474 -0.0046844307 0.010823129 0.0071214437 -384.79349 0 232900 -384.79349 -384.79349 -0.00044679917 -0.00042229329 -0.00051705799 -0.00040104624 -384.79349 0 233000 -384.79349 -384.79349 -1.3767565e-09 6.7916071e-09 -2.9227219e-08 1.8305343e-08 -384.79349 0 233090 -384.79349 -384.79349 -1.8227618e-09 -3.4711333e-10 -2.2066155e-09 -2.9145566e-09 -384.79349 0 Loop time of 0.927551 on 1 procs for 927 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 = -384.792735438 -384.793490179 -384.793490179 Force two-norm initial, final = 0.302489 6.7081e-12 Force max component initial, final = 0.275127 3.50504e-12 Final line search alpha, max atom move = 1 3.50504e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80401 | 0.80401 | 0.80401 | 0.0 | 86.68 Neigh | 0.019328 | 0.019328 | 0.019328 | 0.0 | 2.08 Comm | 0.026123 | 0.026123 | 0.026123 | 0.0 | 2.82 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.10 Other | | 0.07697 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233090 -384.75237 -384.75237 126.69814 41.706254 -23.147011 361.53517 -384.75237 0 233100 -384.75364 -384.75364 -79.985069 -76.60914 -210.73271 47.386643 -384.75364 0 233200 -384.75397 -384.75397 -3.109852 -0.43693179 -4.8107788 -4.0818456 -384.75397 0 233300 -384.75398 -384.75398 -1.3364213 -2.9642127 -0.17327337 -0.87177785 -384.75398 0 233400 -384.75398 -384.75398 -1.2583923 -1.9059576 -1.6671125 -0.20210668 -384.75398 0 233500 -384.75398 -384.75398 -0.00060640751 -0.0040885534 0.0029559576 -0.00068662672 -384.75398 0 233600 -384.75398 -384.75398 -2.5812013e-06 1.3763434e-05 2.1806985e-05 -4.3314023e-05 -384.75398 0 233700 -384.75398 -384.75398 -1.5789388e-06 1.5389186e-07 -3.2116934e-07 -4.569539e-06 -384.75398 0 233800 -384.75398 -384.75398 -3.9083082e-09 4.0190111e-09 -1.4411575e-08 -1.3323613e-09 -384.75398 0 233827 -384.75398 -384.75398 3.6586318e-08 5.521485e-08 6.2748552e-08 -8.2044474e-09 -384.75398 0 Loop time of 0.71909 on 1 procs for 737 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 = -384.752373667 -384.753977019 -384.753977019 Force two-norm initial, final = 0.454545 1.01299e-10 Force max component initial, final = 0.434884 7.54993e-11 Final line search alpha, max atom move = 1 7.54993e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61527 | 0.61527 | 0.61527 | 0.0 | 85.56 Neigh | 0.024801 | 0.024801 | 0.024801 | 0.0 | 3.45 Comm | 0.019981 | 0.019981 | 0.019981 | 0.0 | 2.78 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.09 Other | | 0.05823 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 63 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 : 233827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233827 -384.70209 -384.70209 161.37695 17.419233 1.7237017 464.98793 -384.70209 0 233846 -384.7045 -384.7045 92.478735 85.497691 93.439376 98.499137 -384.7045 0 Loop time of 0.0440311 on 1 procs for 19 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 = -384.702086435 -384.704495495 -384.704495495 Force two-norm initial, final = 0.57994 0.194807 Force max component initial, final = 0.559428 0.118467 Final line search alpha, max atom move = 2.53782e-07 3.00648e-08 Iterations, force evaluations = 19 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033205 | 0.033205 | 0.033205 | 0.0 | 75.41 Neigh | 0.0061567 | 0.0061567 | 0.0061567 | 0.0 | 13.98 Comm | 0.0014658 | 0.0014658 | 0.0014658 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.08 Other | | 0.00317 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 16 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 : 233846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233846 -384.64433 -384.64433 281.5374 81.472279 119.90738 643.23254 -384.64433 0 233900 -384.64967 -384.64967 72.072162 60.536879 98.917742 56.761865 -384.64967 0 234000 -384.65007 -384.65007 -7.4763495 -16.708375 -11.143506 5.4228327 -384.65007 0 234100 -384.65007 -384.65007 0.56609162 0.19600901 0.15483313 1.3474327 -384.65007 0 234200 -384.65007 -384.65007 -0.004008689 -0.0010907525 -0.00021482427 -0.01072049 -384.65007 0 234300 -384.65007 -384.65007 -0.00035170011 0.0068002357 -0.0037260162 -0.0041293198 -384.65007 0 234400 -384.65007 -384.65007 -1.2273006e-05 7.1691898e-05 9.5331993e-05 -0.00020384291 -384.65007 0 234500 -384.65007 -384.65007 -1.3038504e-07 -5.4418361e-07 1.0315397e-07 4.987453e-08 -384.65007 0 234600 -384.65007 -384.65007 -3.1289514e-08 1.6529531e-07 -1.2359008e-06 9.7673697e-07 -384.65007 0 234700 -384.65007 -384.65007 1.3002849e-10 -8.152327e-09 -5.5181046e-09 1.4060517e-08 -384.65007 0 234733 -384.65007 -384.65007 5.3851985e-09 2.1251757e-08 1.6133547e-09 -6.7095163e-09 -384.65007 0 Loop time of 0.988522 on 1 procs for 887 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.644326283 -384.650074452 -384.650074452 Force two-norm initial, final = 0.816975 2.70877e-11 Force max component initial, final = 0.773959 2.55865e-11 Final line search alpha, max atom move = 1 2.55865e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82265 | 0.82265 | 0.82265 | 0.0 | 83.22 Neigh | 0.055072 | 0.055072 | 0.055072 | 0.0 | 5.57 Comm | 0.026859 | 0.026859 | 0.026859 | 0.0 | 2.72 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.09 Other | | 0.08291 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 119 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234733 -384.59003 -384.59003 193.77717 -18.417395 40.821272 558.92763 -384.59003 0 234800 -384.59381 -384.59381 3.923597 -0.89141597 -6.8591481 19.521355 -384.59381 0 234900 -384.59393 -384.59393 1.2257116 -1.8957584 -4.4795394 10.052433 -384.59393 0 235000 -384.59393 -384.59393 2.096401 2.0729977 3.5118575 0.70434777 -384.59393 0 235100 -384.59393 -384.59393 -0.00025521615 -0.00030609166 -2.5979586e-05 -0.00043357719 -384.59393 0 235200 -384.59393 -384.59393 -8.1972862e-07 1.1219904e-08 -6.9998128e-06 4.529407e-06 -384.59393 0 235264 -384.59393 -384.59393 2.0495071e-08 2.8459095e-08 3.0130981e-08 2.895138e-09 -384.59393 0 Loop time of 0.635722 on 1 procs for 531 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.590031404 -384.593931682 -384.593931682 Force two-norm initial, final = 0.697882 6.41135e-11 Force max component initial, final = 0.672798 3.62801e-11 Final line search alpha, max atom move = 1 3.62801e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51039 | 0.51039 | 0.51039 | 0.0 | 80.29 Neigh | 0.040857 | 0.040857 | 0.040857 | 0.0 | 6.43 Comm | 0.03722 | 0.03722 | 0.03722 | 0.0 | 5.85 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.08 Other | | 0.04663 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235264 -384.53608 -384.53608 190.77893 -27.785998 48.676915 551.44588 -384.53608 0 235300 -384.53954 -384.53954 2.5687283 4.7071157 4.8594701 -1.8604009 -384.53954 0 235400 -384.53981 -384.53981 -7.4305202 -0.16506862 -5.8361423 -16.29035 -384.53981 0 235500 -384.53981 -384.53981 -0.89034502 -1.3063507 1.8777126 -3.242397 -384.53981 0 235600 -384.53981 -384.53981 -0.22326761 -0.53241231 0.037086197 -0.17447672 -384.53981 0 235700 -384.53981 -384.53981 -0.017830101 0.0096744048 -0.091373333 0.028208626 -384.53981 0 235800 -384.53981 -384.53981 -0.0014121404 -0.0010470423 -0.0017377709 -0.0014516079 -384.53981 0 235812 -384.53981 -384.53981 -0.00020351836 -0.00022136286 -0.00020509606 -0.00018409617 -384.53981 0 Loop time of 0.611383 on 1 procs for 548 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.536076129 -384.539814506 -384.539814506 Force two-norm initial, final = 0.6894 4.43591e-07 Force max component initial, final = 0.663999 2.66686e-07 Final line search alpha, max atom move = 1 2.66686e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50336 | 0.50336 | 0.50336 | 0.0 | 82.33 Neigh | 0.036713 | 0.036713 | 0.036713 | 0.0 | 6.00 Comm | 0.018978 | 0.018978 | 0.018978 | 0.0 | 3.10 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.09 Other | | 0.05162 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235812 -384.48722 -384.48722 177.08088 -35.310174 50.418788 516.13403 -384.48722 0 235900 -384.49044 -384.49044 -1.1321076 -0.49458672 -0.55593154 -2.3458045 -384.49044 0 236000 -384.49046 -384.49046 -0.12405212 -0.64391795 1.6428473 -1.3710857 -384.49046 0 236100 -384.49046 -384.49046 -0.029582064 0.034982368 -0.11670643 -0.0070221359 -384.49046 0 236200 -384.49046 -384.49046 -0.00061748528 0.011760967 0.0037106095 -0.017324033 -384.49046 0 236300 -384.49046 -384.49046 5.0470885e-05 0.001845667 0.00055627526 -0.0022505296 -384.49046 0 236344 -384.49046 -384.49046 1.7114803e-05 6.4189028e-05 -0.00015423444 0.00014138982 -384.49046 0 Loop time of 0.671983 on 1 procs for 532 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.487217769 -384.490461204 -384.490461204 Force two-norm initial, final = 0.64608 2.66065e-07 Force max component initial, final = 0.621677 1.85824e-07 Final line search alpha, max atom move = 1 1.85824e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56149 | 0.56149 | 0.56149 | 0.0 | 83.56 Neigh | 0.039074 | 0.039074 | 0.039074 | 0.0 | 5.81 Comm | 0.018712 | 0.018712 | 0.018712 | 0.0 | 2.78 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.09 Other | | 0.05199 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236344 -384.44446 -384.44446 158.2545 -33.88164 48.441354 460.20378 -384.44446 0 236371 -384.44675 -384.44675 62.461634 112.42446 -32.666212 107.62665 -384.44675 0 Loop time of 0.063611 on 1 procs for 27 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.444456087 -384.4467505 -384.4467505 Force two-norm initial, final = 0.576552 0.192101 Force max component initial, final = 0.554481 0.135523 Final line search alpha, max atom move = 2.3097e-07 3.13018e-08 Iterations, force evaluations = 27 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045973 | 0.045973 | 0.045973 | 0.0 | 72.27 Neigh | 0.01031 | 0.01031 | 0.01031 | 0.0 | 16.21 Comm | 0.0022745 | 0.0022745 | 0.0022745 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.08 Other | | 0.004999 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 236371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236371 -384.40752 -384.40752 199.39092 80.238803 11.160764 506.77318 -384.40752 0 236400 -384.40959 -384.40959 -46.10996 -26.142283 36.353929 -148.54153 -384.40959 0 236500 -384.41008 -384.41008 -9.6205853 -27.60411 -7.0616727 5.8040264 -384.41008 0 236600 -384.41009 -384.41009 2.6756987 2.7778562 3.4302598 1.8189802 -384.41009 0 236700 -384.41009 -384.41009 -0.13846528 -0.63738228 0.63821407 -0.41622762 -384.41009 0 236800 -384.41009 -384.41009 0.044464968 0.056227328 0.040697671 0.036469904 -384.41009 0 236900 -384.41009 -384.41009 -0.00069388258 -0.0035783182 0.0071122628 -0.0056155923 -384.41009 0 237000 -384.41009 -384.41009 -0.004598769 -0.0090126614 -0.0084521773 0.0036685318 -384.41009 0 237088 -384.41009 -384.41009 7.9305483e-07 -4.5948844e-05 1.8147978e-05 3.0180031e-05 -384.41009 0 Loop time of 0.79308 on 1 procs for 717 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.407522537 -384.410087417 -384.410087417 Force two-norm initial, final = 0.630751 2.15846e-07 Force max component initial, final = 0.610709 5.53904e-08 Final line search alpha, max atom move = 0.5 2.76952e-08 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65444 | 0.65444 | 0.65444 | 0.0 | 82.52 Neigh | 0.047385 | 0.047385 | 0.047385 | 0.0 | 5.97 Comm | 0.023712 | 0.023712 | 0.023712 | 0.0 | 2.99 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.09 Other | | 0.06666 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19499 ave 19499 max 19499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19499 Ave neighs/atom = 168.095 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237088 -384.3795 -384.3795 109.2641 -26.281766 36.297503 317.77657 -384.3795 0 237100 -384.38051 -384.38051 -21.343797 41.740965 -51.057093 -54.715263 -384.38051 0 237200 -384.38073 -384.38073 -0.06222337 -0.69021042 -0.14623367 0.64977398 -384.38073 0 237300 -384.38074 -384.38074 0.19772804 -0.22111776 0.4295528 0.38474907 -384.38074 0 237400 -384.38074 -384.38074 0.32899853 0.077990472 0.53080064 0.37820449 -384.38074 0 237500 -384.38074 -384.38074 -0.0058314585 -0.02118374 -0.01481127 0.018500635 -384.38074 0 237600 -384.38074 -384.38074 0.16201747 0.12429812 0.19292071 0.16883356 -384.38074 0 237700 -384.38074 -384.38074 -0.076720796 -0.1192126 -0.068752568 -0.04219722 -384.38074 0 237800 -384.38074 -384.38074 0.0044867937 0.0054304303 0.0053553769 0.0026745738 -384.38074 0 237900 -384.38074 -384.38074 2.8492432e-07 1.338098e-06 1.4392336e-06 -1.9225586e-06 -384.38074 0 237950 -384.38074 -384.38074 6.9749824e-08 -1.1062769e-07 -2.0984939e-07 5.2972656e-07 -384.38074 0 Loop time of 0.930597 on 1 procs for 862 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.379498256 -384.380737649 -384.380737649 Force two-norm initial, final = 0.398539 7.01128e-10 Force max component initial, final = 0.383083 6.38547e-10 Final line search alpha, max atom move = 1 6.38547e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79715 | 0.79715 | 0.79715 | 0.0 | 85.66 Neigh | 0.02447 | 0.02447 | 0.02447 | 0.0 | 2.63 Comm | 0.026521 | 0.026521 | 0.026521 | 0.0 | 2.85 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.10 Other | | 0.08132 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237950 -384.35794 -384.35794 82.695799 -20.345104 27.897804 240.5347 -384.35794 0 238000 -384.35863 -384.35863 22.325379 5.7191322 44.147057 17.109948 -384.35863 0 238100 -384.35866 -384.35866 1.3569767 2.1778208 -0.22922663 2.1223359 -384.35866 0 238200 -384.35866 -384.35866 0.058447411 0.057377893 0.036040219 0.08192412 -384.35866 0 238300 -384.35866 -384.35866 0.0021494233 -0.0037137266 -0.016849084 0.027011081 -384.35866 0 238400 -384.35866 -384.35866 1.3730156e-05 2.2706701e-06 1.701641e-05 2.1903389e-05 -384.35866 0 238500 -384.35866 -384.35866 -1.2394393e-06 -4.3216338e-07 -2.2161248e-06 -1.0700298e-06 -384.35866 0 238600 -384.35866 -384.35866 5.5191321e-09 2.8775622e-08 1.6208733e-08 -2.8426959e-08 -384.35866 0 238700 -384.35866 -384.35866 3.1122288e-09 3.6072296e-09 3.3159284e-09 2.4135284e-09 -384.35866 0 238703 -384.35866 -384.35866 -2.7607608e-08 -5.5116771e-08 -2.3801952e-08 -3.9041008e-09 -384.35866 0 Loop time of 0.811153 on 1 procs for 753 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 = -384.357944469 -384.358657307 -384.358657307 Force two-norm initial, final = 0.301645 7.26805e-11 Force max component initial, final = 0.290028 6.64731e-11 Final line search alpha, max atom move = 1 6.64731e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6953 | 0.6953 | 0.6953 | 0.0 | 85.72 Neigh | 0.021207 | 0.021207 | 0.021207 | 0.0 | 2.61 Comm | 0.02248 | 0.02248 | 0.02248 | 0.0 | 2.77 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.10 Other | | 0.07119 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238703 -384.34377 -384.34377 54.654701 -14.055477 18.577844 159.44174 -384.34377 0 238800 -384.34408 -384.34408 -1.9122965 2.9184537 -3.0629023 -5.5924409 -384.34408 0 238900 -384.34409 -384.34409 0.11149316 0.092224882 -0.075430472 0.31768508 -384.34409 0 239000 -384.34409 -384.34409 0.31982815 0.46019289 0.3229187 0.17637288 -384.34409 0 239100 -384.34409 -384.34409 -0.0057239636 -0.0039495729 -0.0035361277 -0.0096861902 -384.34409 0 239200 -384.34409 -384.34409 8.061324e-05 8.161395e-05 9.051657e-05 6.9709199e-05 -384.34409 0 239300 -384.34409 -384.34409 -5.1458377e-06 -4.6066125e-06 -5.3447564e-06 -5.4861442e-06 -384.34409 0 239400 -384.34409 -384.34409 -2.1194597e-08 -1.2695338e-08 -1.0920973e-08 -3.996748e-08 -384.34409 0 239480 -384.34409 -384.34409 -4.4408622e-10 -1.0444991e-08 8.8546214e-09 2.5811092e-10 -384.34409 0 Loop time of 0.960165 on 1 procs for 777 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.34376773 -384.344086573 -384.344086573 Force two-norm initial, final = 0.200035 1.99599e-11 Force max component initial, final = 0.19228 1.25982e-11 Final line search alpha, max atom move = 1 1.25982e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82199 | 0.82199 | 0.82199 | 0.0 | 85.61 Neigh | 0.019357 | 0.019357 | 0.019357 | 0.0 | 2.02 Comm | 0.040685 | 0.040685 | 0.040685 | 0.0 | 4.24 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.09 Other | | 0.07712 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 239480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239480 -384.33643 -384.33643 28.487137 -4.7161311 9.6660729 80.511469 -384.33643 0 239500 -384.33651 -384.33651 1.6618724 2.5123922 1.1269037 1.3463213 -384.33651 0 239600 -384.33652 -384.33652 -0.43450296 0.39387163 -0.4518636 -1.2455169 -384.33652 0 239700 -384.33652 -384.33652 0.081535703 -0.014743983 -0.14758189 0.40693298 -384.33652 0 239800 -384.33652 -384.33652 0.067720727 0.076047282 0.11676929 0.010345609 -384.33652 0 239900 -384.33652 -384.33652 -0.018091682 0.01825874 -0.068152093 -0.0043816939 -384.33652 0 240000 -384.33652 -384.33652 0.070005767 0.07319899 0.087201065 0.049617245 -384.33652 0 240100 -384.33652 -384.33652 -0.00077041628 -0.0066450185 -0.00027846228 0.0046122319 -384.33652 0 240200 -384.33652 -384.33652 1.9032057e-06 5.8821083e-05 4.3101836e-05 -9.6213301e-05 -384.33652 0 240300 -384.33652 -384.33652 3.858122e-09 1.6111245e-09 5.6979002e-09 4.2653415e-09 -384.33652 0 240400 -384.33652 -384.33652 9.1663708e-10 2.9635773e-09 -6.0022146e-10 3.8655536e-10 -384.33652 0 240404 -384.33652 -384.33652 3.547852e-09 8.9528996e-09 -1.5320235e-10 1.8438586e-09 -384.33652 0 Loop time of 0.956805 on 1 procs for 924 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 = -384.336432035 -384.336516333 -384.336516333 Force two-norm initial, final = 0.100887 1.17416e-11 Force max component initial, final = 0.0971042 1.07988e-11 Final line search alpha, max atom move = 1 1.07988e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83325 | 0.83325 | 0.83325 | 0.0 | 87.09 Neigh | 0.010687 | 0.010687 | 0.010687 | 0.0 | 1.12 Comm | 0.026542 | 0.026542 | 0.026542 | 0.0 | 2.77 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.09 Other | | 0.08522 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 240404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240404 -384.33642 -384.33642 0.50097479 1.8187604 -0.05864677 -0.25718922 -384.33642 0 240500 -384.33642 -384.33642 -0.56408663 -1.0992476 -0.69964311 0.10663084 -384.33642 0 240600 -384.33642 -384.33642 -0.098136513 -0.096483421 -0.10035245 -0.097573666 -384.33642 0 240700 -384.33642 -384.33642 -0.4248295 -0.47822347 -0.76764181 -0.028623236 -384.33642 0 240800 -384.33642 -384.33642 -0.21703488 -0.31860123 -0.17870187 -0.15380153 -384.33642 0 240900 -384.33642 -384.33642 -9.699391e-06 -0.0020693237 0.0022076618 -0.00016743627 -384.33642 0 241000 -384.33642 -384.33642 -0.00037833545 -0.0012748624 0.0011014903 -0.00096163427 -384.33642 0 241100 -384.33642 -384.33642 -5.6224988e-05 -7.3318096e-05 -3.7759039e-05 -5.7597829e-05 -384.33642 0 241200 -384.33642 -384.33642 -2.5036138e-09 -1.663567e-09 9.8452959e-09 -1.569257e-08 -384.33642 0 241205 -384.33642 -384.33642 -2.2257353e-10 -1.987731e-09 -9.9679533e-09 1.1287964e-08 -384.33642 0 Loop time of 0.829588 on 1 procs for 801 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.336417807 -384.336424986 -384.336424986 Force two-norm initial, final = 0.00719607 1.96282e-11 Force max component initial, final = 0.00259176 1.36151e-11 Final line search alpha, max atom move = 1 1.36151e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72837 | 0.72837 | 0.72837 | 0.0 | 87.80 Neigh | 0.0031619 | 0.0031619 | 0.0031619 | 0.0 | 0.38 Comm | 0.022668 | 0.022668 | 0.022668 | 0.0 | 2.73 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.10 Other | | 0.07437 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 241205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241205 -384.34352 -384.34352 -26.227426 8.3643461 -8.0474977 -78.999125 -384.34352 0 241300 -384.34378 -384.34378 -1.3358396 -0.53818184 0.46178974 -3.9311266 -384.34378 0 241400 -384.34378 -384.34378 -0.51841519 -0.17638796 -0.42441094 -0.95444666 -384.34378 0 241500 -384.34378 -384.34378 0.0023235 0.033002138 0.26563712 -0.29166876 -384.34378 0 241600 -384.34378 -384.34378 0.0051961153 -0.0053013255 0.0034201721 0.017469499 -384.34378 0 241700 -384.34378 -384.34378 0.0016241355 0.001599248 0.0015277255 0.0017454329 -384.34378 0 241800 -384.34378 -384.34378 4.7909422e-06 4.8771801e-06 4.8619024e-06 4.6337442e-06 -384.34378 0 241900 -384.34378 -384.34378 1.1290701e-07 5.8780747e-08 1.6554832e-07 1.1439197e-07 -384.34378 0 241949 -384.34378 -384.34378 9.1210087e-10 -2.4488402e-09 -2.4527645e-10 5.4304193e-09 -384.34378 0 Loop time of 0.788909 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 = -384.343518004 -384.343777156 -384.343777156 Force two-norm initial, final = 0.0993476 1.03871e-11 Force max component initial, final = 0.0952856 6.55006e-12 Final line search alpha, max atom move = 1 6.55006e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68573 | 0.68573 | 0.68573 | 0.0 | 86.92 Neigh | 0.0091836 | 0.0091836 | 0.0091836 | 0.0 | 1.16 Comm | 0.021828 | 0.021828 | 0.021828 | 0.0 | 2.77 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.11 Other | | 0.07113 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241949 -384.35848 -384.35848 -54.496828 12.749394 -16.029492 -160.21038 -384.35848 0 242000 -384.35915 -384.35915 -8.3313751 -7.0878223 -9.1815066 -8.7247963 -384.35915 0 242100 -384.35916 -384.35916 -0.11445977 -0.10870254 -0.13650018 -0.098176582 -384.35916 0 242200 -384.35916 -384.35916 -0.023416282 -0.020887264 -0.063363038 0.014001457 -384.35916 0 242300 -384.35916 -384.35916 -0.0026026218 -0.0050560446 -0.0037753688 0.001023548 -384.35916 0 242400 -384.35916 -384.35916 9.1868346e-07 2.1432403e-06 5.1301729e-07 9.9792832e-08 -384.35916 0 242500 -384.35916 -384.35916 1.3087342e-07 6.8978492e-08 1.603324e-07 1.6330938e-07 -384.35916 0 242512 -384.35916 -384.35916 2.1583209e-09 1.8900994e-09 1.8223769e-09 2.7624863e-09 -384.35916 0 Loop time of 0.588087 on 1 procs for 563 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 = -384.35847937 -384.359157536 -384.359157536 Force two-norm initial, final = 0.200373 8.01097e-12 Force max component initial, final = 0.193229 3.33192e-12 Final line search alpha, max atom move = 1 3.33192e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50391 | 0.50391 | 0.50391 | 0.0 | 85.69 Neigh | 0.016537 | 0.016537 | 0.016537 | 0.0 | 2.81 Comm | 0.016525 | 0.016525 | 0.016525 | 0.0 | 2.81 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.10 Other | | 0.05041 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242512 -384.3807 -384.3807 -79.222885 19.460168 -24.749675 -232.37915 -384.3807 0 242600 -384.38175 -384.38175 1.437042 0.62626234 2.0279781 1.6568857 -384.38175 0 242700 -384.38176 -384.38176 0.19407655 0.056240079 0.36583465 0.16015492 -384.38176 0 242800 -384.38176 -384.38176 0.23522524 0.53310821 0.054342802 0.11822471 -384.38176 0 242900 -384.38176 -384.38176 0.034544614 0.04650735 0.032589294 0.024537199 -384.38176 0 243000 -384.38176 -384.38176 -0.0022657458 -0.0024782815 -0.002379874 -0.0019390818 -384.38176 0 243100 -384.38176 -384.38176 -3.5667886e-05 -2.3528169e-05 -1.8580628e-05 -6.4894861e-05 -384.38176 0 243200 -384.38176 -384.38176 -9.6480612e-09 -4.394908e-08 1.9529093e-07 -1.8028603e-07 -384.38176 0 243300 -384.38176 -384.38176 -4.4497514e-09 5.4798454e-08 -2.6238113e-08 -4.1909595e-08 -384.38176 0 243370 -384.38176 -384.38176 1.9396412e-09 8.8531875e-10 4.0035662e-09 9.3003874e-10 -384.38176 0 Loop time of 0.921538 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 = -384.380701418 -384.381758674 -384.381758674 Force two-norm initial, final = 0.291011 6.49912e-12 Force max component initial, final = 0.280239 4.82741e-12 Final line search alpha, max atom move = 1 4.82741e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79013 | 0.79013 | 0.79013 | 0.0 | 85.74 Neigh | 0.022569 | 0.022569 | 0.022569 | 0.0 | 2.45 Comm | 0.026261 | 0.026261 | 0.026261 | 0.0 | 2.85 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.10 Other | | 0.08148 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243370 -384.41039 -384.41039 -104.28675 21.743006 -31.944397 -302.65885 -384.41039 0 243400 -384.41182 -384.41182 -30.96039 -13.619393 -38.960895 -40.300882 -384.41182 0 243500 -384.41195 -384.41195 6.8930553 8.6992254 10.986503 0.99343755 -384.41195 0 243600 -384.41195 -384.41195 0.35998024 0.26287594 0.29498167 0.52208309 -384.41195 0 243700 -384.41195 -384.41195 -0.077660926 -0.11334026 -0.26784601 0.14820348 -384.41195 0 243800 -384.41195 -384.41195 -0.31227823 -0.35939361 -0.14605869 -0.43138239 -384.41195 0 243900 -384.41195 -384.41195 -0.016232906 0.016357912 0.010905303 -0.075961933 -384.41195 0 244000 -384.41195 -384.41195 0.016785423 0.020971615 0.019141249 0.010243407 -384.41195 0 244100 -384.41195 -384.41195 -0.023847956 -0.016019044 -0.034007004 -0.021517821 -384.41195 0 244200 -384.41195 -384.41195 -6.0442257e-07 -2.8856182e-06 2.0881105e-06 -1.01576e-06 -384.41195 0 244300 -384.41195 -384.41195 -1.0369442e-07 -1.0308815e-07 -9.1666762e-08 -1.1632835e-07 -384.41195 0 244354 -384.41195 -384.41195 -4.1452435e-08 -5.417002e-08 -2.3363414e-08 -4.6823872e-08 -384.41195 0 Loop time of 1.066 on 1 procs for 984 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 = -384.41038607 -384.411953841 -384.411953841 Force two-norm initial, final = 0.378701 9.21626e-11 Force max component initial, final = 0.364932 6.52955e-11 Final line search alpha, max atom move = 1 6.52955e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90953 | 0.90953 | 0.90953 | 0.0 | 85.32 Neigh | 0.033092 | 0.033092 | 0.033092 | 0.0 | 3.10 Comm | 0.030255 | 0.030255 | 0.030255 | 0.0 | 2.84 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.09 Other | | 0.09188 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244354 -384.44718 -384.44718 -126.56647 25.046425 -38.10104 -366.64478 -384.44718 0 244400 -384.44923 -384.44923 -2.7261696 -5.7454378 0.45985996 -2.892931 -384.44923 0 244500 -384.44934 -384.44934 3.3500912 0.67994147 2.9269067 6.4434255 -384.44934 0 244600 -384.44934 -384.44934 0.5362327 0.95139994 0.26453561 0.39276256 -384.44934 0 244700 -384.44934 -384.44934 0.36617925 -0.0058299208 0.68976327 0.41460441 -384.44934 0 244800 -384.44934 -384.44934 -0.29292249 -0.35404888 -0.24664736 -0.27807124 -384.44934 0 244900 -384.44934 -384.44934 -0.054302639 -0.16602826 -0.075640639 0.078760983 -384.44934 0 245000 -384.44934 -384.44934 -0.017393966 -0.053819491 0.011944196 -0.010306605 -384.44934 0 245100 -384.44934 -384.44934 -0.054391291 -0.057927846 -0.047441934 -0.057804092 -384.44934 0 245200 -384.44934 -384.44934 -0.0004787314 -0.00033891865 -0.00039784089 -0.00069943466 -384.44934 0 245282 -384.44934 -384.44934 -4.4226357e-06 -4.2111289e-06 -4.0232183e-06 -5.03356e-06 -384.44934 0 Loop time of 1.00742 on 1 procs for 928 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.447176391 -384.449342713 -384.449342713 Force two-norm initial, final = 0.458689 1.0252e-08 Force max component initial, final = 0.441988 6.0685e-09 Final line search alpha, max atom move = 1 6.0685e-09 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87102 | 0.87102 | 0.87102 | 0.0 | 86.46 Neigh | 0.022824 | 0.022824 | 0.022824 | 0.0 | 2.27 Comm | 0.027425 | 0.027425 | 0.027425 | 0.0 | 2.72 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.10 Other | | 0.08496 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245282 -384.49066 -384.49066 -145.9961 26.567837 -42.260765 -422.29538 -384.49066 0 245300 -384.4931 -384.4931 -36.599461 -173.23852 3.7763299 59.663809 -384.4931 0 245400 -384.49345 -384.49345 1.3479412 -10.604629 3.4145166 11.233936 -384.49345 0 245500 -384.49346 -384.49346 0.77179857 0.82464668 0.63583564 0.85491338 -384.49346 0 245600 -384.49346 -384.49346 0.12642862 0.08707901 0.083048433 0.20915841 -384.49346 0 245700 -384.49346 -384.49346 0.28149673 0.44085529 0.26773412 0.13590079 -384.49346 0 245800 -384.49346 -384.49346 0.0054513755 -0.0022023268 -0.0027687988 0.021325252 -384.49346 0 245838 -384.49346 -384.49346 0.013427011 0.010208887 0.01002783 0.020044316 -384.49346 0 Loop time of 0.615938 on 1 procs for 556 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 = -384.490657524 -384.493457192 -384.493457192 Force two-norm initial, final = 0.528105 3.07305e-05 Force max component initial, final = 0.508944 2.41601e-05 Final line search alpha, max atom move = 1 2.41601e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51632 | 0.51632 | 0.51632 | 0.0 | 83.83 Neigh | 0.027811 | 0.027811 | 0.027811 | 0.0 | 4.52 Comm | 0.018194 | 0.018194 | 0.018194 | 0.0 | 2.95 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.09 Other | | 0.05295 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245838 -384.53969 -384.53969 -160.08704 28.401015 -43.167589 -465.49454 -384.53969 0 245900 -384.54301 -384.54301 29.213143 16.177517 41.395428 30.066485 -384.54301 0 246000 -384.54307 -384.54307 -8.7147283 -4.9709046 -11.345764 -9.8275163 -384.54307 0 246100 -384.54307 -384.54307 -0.097176398 -0.0622753 -0.01852597 -0.21072792 -384.54307 0 246200 -384.54307 -384.54307 0.047293387 0.046459765 0.044165398 0.051254999 -384.54307 0 246300 -384.54307 -384.54307 -0.00037785948 -0.0004036634 -0.00035989671 -0.00037001832 -384.54307 0 246303 -384.54307 -384.54307 0.00023275433 0.0002622862 0.00021830988 0.00021766692 -384.54307 0 Loop time of 0.535745 on 1 procs for 465 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 = -384.539692889 -384.543069748 -384.543069748 Force two-norm initial, final = 0.5819 5.90962e-07 Force max component initial, final = 0.560845 3.15854e-07 Final line search alpha, max atom move = 1 3.15854e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44024 | 0.44024 | 0.44024 | 0.0 | 82.17 Neigh | 0.02959 | 0.02959 | 0.02959 | 0.0 | 5.52 Comm | 0.015734 | 0.015734 | 0.015734 | 0.0 | 2.94 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.10 Other | | 0.04955 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246303 -384.59349 -384.59349 -171.20787 20.898051 -41.362889 -493.15877 -384.59349 0 246400 -384.59726 -384.59726 -0.67589422 9.5651055 -13.266923 1.6741348 -384.59726 0 246500 -384.59729 -384.59729 0.38773705 0.14809339 0.46834762 0.54677013 -384.59729 0 246600 -384.59729 -384.59729 0.46731103 0.20756709 0.59682782 0.59753817 -384.59729 0 246700 -384.59729 -384.59729 0.0017995822 -0.0072267654 -0.011193254 0.023818766 -384.59729 0 246800 -384.59729 -384.59729 5.3606498e-05 0.0012981396 0.0037956693 -0.0049329894 -384.59729 0 246900 -384.59729 -384.59729 -0.00017661132 -0.00022730964 -9.4617579e-05 -0.00020790675 -384.59729 0 246982 -384.59729 -384.59729 2.3625951e-08 -4.2460454e-07 -1.0182347e-06 1.5137171e-06 -384.59729 0 Loop time of 0.757978 on 1 procs for 679 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 = -384.59349002 -384.597292731 -384.597292731 Force two-norm initial, final = 0.615775 2.30665e-09 Force max component initial, final = 0.593992 1.82355e-09 Final line search alpha, max atom move = 1 1.82355e-09 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62706 | 0.62706 | 0.62706 | 0.0 | 82.73 Neigh | 0.042588 | 0.042588 | 0.042588 | 0.0 | 5.62 Comm | 0.022975 | 0.022975 | 0.022975 | 0.0 | 3.03 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.09 Other | | 0.06451 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246982 -384.64941 -384.64941 -173.17354 12.517411 -34.141311 -497.89671 -384.64941 0 246989 -384.65211 -384.65211 163.72532 -69.906993 272.241 288.84196 -384.65211 0 Loop time of 0.0285032 on 1 procs for 7 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 = -384.649405896 -384.652107522 -384.652107522 Force two-norm initial, final = 0.621015 0.488229 Force max component initial, final = 0.599508 0.347896 Final line search alpha, max atom move = 2.69035e-08 9.35963e-09 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021294 | 0.021294 | 0.021294 | 0.0 | 74.71 Neigh | 0.0041142 | 0.0041142 | 0.0041142 | 0.0 | 14.43 Comm | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.10 Other | | 0.002031 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 246989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246989 -384.70035 -384.70035 4.6195098 -71.74329 251.22962 -165.6278 -384.70035 0 247000 -384.70556 -384.70556 -50.970447 -72.432202 76.941345 -157.42048 -384.70556 0 247002 -384.70559 -384.70559 72.018115 53.512548 121.98349 40.558303 -384.70559 0 Loop time of 0.0378518 on 1 procs for 13 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.700350164 -384.705589553 -384.705589553 Force two-norm initial, final = 0.414418 0.177188 Force max component initial, final = 0.302352 0.146755 Final line search alpha, max atom move = 1.94827e-07 2.85919e-08 Iterations, force evaluations = 13 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028224 | 0.028224 | 0.028224 | 0.0 | 74.56 Neigh | 0.0051341 | 0.0051341 | 0.0051341 | 0.0 | 13.56 Comm | 0.0013349 | 0.0013349 | 0.0013349 | 0.0 | 3.53 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.06 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.08 Other | | 0.003107 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19467 ave 19467 max 19467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19467 Ave neighs/atom = 167.819 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 : 247002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247002 -384.75039 -384.75039 -72.217088 34.413254 118.02278 -369.0873 -384.75039 0 247100 -384.75619 -384.75619 20.774663 20.650172 21.25165 20.422168 -384.75619 0 247200 -384.75648 -384.75648 -0.7823628 -1.8816713 3.2383343 -3.7037514 -384.75648 0 247300 -384.75648 -384.75648 0.38799784 -0.62287936 2.3467394 -0.55986648 -384.75648 0 247400 -384.75648 -384.75648 -0.09945544 -0.48914797 -0.44676142 0.63754307 -384.75648 0 247500 -384.75648 -384.75648 -0.014696886 0.094144706 -0.055835496 -0.082399869 -384.75648 0 247600 -384.75648 -384.75648 -0.0056770772 0.082062618 -0.046974719 -0.052119131 -384.75648 0 247700 -384.75648 -384.75648 0.021282111 0.0037471323 0.050702801 0.0093964005 -384.75648 0 247800 -384.75648 -384.75648 6.5518417e-06 0.00058068105 -0.00061499963 5.3974106e-05 -384.75648 0 247900 -384.75648 -384.75648 1.4844835e-08 1.5635909e-07 -1.3666329e-07 2.4838705e-08 -384.75648 0 247968 -384.75648 -384.75648 1.0766185e-09 4.8455014e-09 -3.2986099e-09 1.6829639e-09 -384.75648 0 Loop time of 1.16322 on 1 procs for 966 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.750393297 -384.75648313 -384.75648313 Force two-norm initial, final = 0.481546 8.56536e-12 Force max component initial, final = 0.444114 5.82859e-12 Final line search alpha, max atom move = 1 5.82859e-12 Iterations, force evaluations = 966 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96957 | 0.96957 | 0.96957 | 0.0 | 83.35 Neigh | 0.061628 | 0.061628 | 0.061628 | 0.0 | 5.30 Comm | 0.032997 | 0.032997 | 0.032997 | 0.0 | 2.84 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.10 Other | | 0.09766 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 134 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247968 -384.79381 -384.79381 -117.98943 -43.34151 20.178347 -330.80513 -384.79381 0 248000 -384.79532 -384.79532 -1.1239151 -1.3379745 8.1954994 -10.22927 -384.79532 0 248100 -384.79542 -384.79542 -0.68149968 -0.46231014 -0.27155254 -1.3106364 -384.79542 0 248200 -384.79543 -384.79543 0.14514767 0.14228916 0.15650108 0.13665277 -384.79543 0 248300 -384.79543 -384.79543 -0.010053308 0.021064391 0.0061893873 -0.057413702 -384.79543 0 248400 -384.79543 -384.79543 -3.0978145e-05 -2.623466e-05 -3.62843e-05 -3.0415474e-05 -384.79543 0 248497 -384.79543 -384.79543 6.6639963e-08 -6.5513854e-07 -2.6154876e-08 8.812133e-07 -384.79543 0 Loop time of 0.667095 on 1 procs for 529 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.793810187 -384.795431144 -384.795431144 Force two-norm initial, final = 0.416296 1.32522e-09 Force max component initial, final = 0.397987 1.06036e-09 Final line search alpha, max atom move = 1 1.06036e-09 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56184 | 0.56184 | 0.56184 | 0.0 | 84.22 Neigh | 0.036942 | 0.036942 | 0.036942 | 0.0 | 5.54 Comm | 0.017781 | 0.017781 | 0.017781 | 0.0 | 2.67 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.08 Other | | 0.04991 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248497 -384.81967 -384.81967 -76.044338 -66.392396 49.471402 -211.21202 -384.81967 0 248500 -384.81973 -384.81973 57.099997 65.998322 -18.696125 123.99779 -384.81973 0 248600 -384.82102 -384.82102 3.9337821 3.4985471 -11.71143 20.014229 -384.82102 0 Loop time of 0.217643 on 1 procs for 103 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.819671631 -384.821018737 -384.821018737 Force two-norm initial, final = 0.281822 0.0284391 Force max component initial, final = 0.25406 0.0240778 Final line search alpha, max atom move = 7.77086e-06 1.87105e-07 Iterations, force evaluations = 103 237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15329 | 0.15329 | 0.15329 | 0.0 | 70.43 Neigh | 0.035417 | 0.035417 | 0.035417 | 0.0 | 16.27 Comm | 0.005017 | 0.005017 | 0.005017 | 0.0 | 2.31 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.06 Other | | 0.02376 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248600 -384.83006 -384.83006 -25.015216 -87.110775 68.922337 -56.857211 -384.83006 0 248700 -384.8302 -384.8302 -1.2698073 -1.0538534 -1.6611035 -1.094465 -384.8302 0 248800 -384.83021 -384.83021 2.5307924 2.6187039 2.6377475 2.3359259 -384.83021 0 248900 -384.83021 -384.83021 -0.029130086 -0.061225542 -0.073292522 0.047127805 -384.83021 0 249000 -384.83021 -384.83021 -0.0065352059 -0.0075692225 -0.0070484369 -0.0049879582 -384.83021 0 249100 -384.83021 -384.83021 -4.050676e-05 0.00010554221 -0.00022757513 5.1264073e-07 -384.83021 0 249200 -384.83021 -384.83021 -0.00011202254 -0.00017516699 -3.6925857e-05 -0.00012397478 -384.83021 0 249300 -384.83021 -384.83021 -1.2359048e-05 -6.0910988e-05 1.3142074e-05 1.069177e-05 -384.83021 0 249400 -384.83021 -384.83021 4.8253853e-10 -1.1205777e-09 -2.9752049e-10 2.8657138e-09 -384.83021 0 249443 -384.83021 -384.83021 1.5794068e-09 7.4302497e-09 -4.9191278e-10 -2.2001164e-09 -384.83021 0 Loop time of 0.881846 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 = -384.830056592 -384.830213399 -384.830213399 Force two-norm initial, final = 0.152953 9.49345e-12 Force max component initial, final = 0.10477 8.9374e-12 Final line search alpha, max atom move = 1 8.9374e-12 Iterations, force evaluations = 843 1685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7576 | 0.7576 | 0.7576 | 0.0 | 85.91 Neigh | 0.018785 | 0.018785 | 0.018785 | 0.0 | 2.13 Comm | 0.025129 | 0.025129 | 0.025129 | 0.0 | 2.85 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.10 Other | | 0.07927 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249443 -384.82505 -384.82505 13.762159 -110.09133 103.50012 47.877689 -384.82505 0 249500 -384.82513 -384.82513 -0.79434035 -0.23694919 -3.1604291 1.0143572 -384.82513 0 249600 -384.82513 -384.82513 0.064070894 0.094560258 -0.0075595418 0.10521196 -384.82513 0 249700 -384.82513 -384.82513 0.16045979 0.12083129 0.27743256 0.083115522 -384.82513 0 249794 -384.82513 -384.82513 0.084960399 0.15322303 0.040328512 0.061329657 -384.82513 0 Loop time of 0.525095 on 1 procs for 351 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.825050666 -384.825131048 -384.825131048 Force two-norm initial, final = 0.191701 0.000208382 Force max component initial, final = 0.132405 0.000184325 Final line search alpha, max atom move = 1 0.000184325 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43834 | 0.43834 | 0.43834 | 0.0 | 83.48 Neigh | 0.0070295 | 0.0070295 | 0.0070295 | 0.0 | 1.34 Comm | 0.011026 | 0.011026 | 0.011026 | 0.0 | 2.10 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.08 Other | | 0.06819 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249794 -384.80674 -384.80674 55.230439 -114.94403 121.67354 158.96181 -384.80674 0 249800 -384.80704 -384.80704 -94.352411 -95.861703 -73.66548 -113.53005 -384.80704 0 249900 -384.80714 -384.80714 0.32187401 0.41511577 0.49724115 0.053265107 -384.80714 0 250000 -384.80714 -384.80714 -0.011430917 0.24649929 -0.049598591 -0.23119345 -384.80714 0 250100 -384.80714 -384.80714 0.024985333 -0.036188066 0.035627647 0.075516417 -384.80714 0 250200 -384.80714 -384.80714 -0.00052839032 -0.00025908041 0.00022468177 -0.0015507723 -384.80714 0 250300 -384.80714 -384.80714 -6.2489981e-09 -9.4382902e-10 -8.0930351e-09 -9.7101303e-09 -384.80714 0 250312 -384.80714 -384.80714 1.5617943e-08 1.7971506e-08 4.0720284e-08 -1.1837961e-08 -384.80714 0 Loop time of 0.507734 on 1 procs for 518 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 = -384.80674009 -384.807138162 -384.807138162 Force two-norm initial, final = 0.282714 5.55039e-11 Force max component initial, final = 0.191184 4.8969e-11 Final line search alpha, max atom move = 1 4.8969e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4379 | 0.4379 | 0.4379 | 0.0 | 86.25 Neigh | 0.016549 | 0.016549 | 0.016549 | 0.0 | 3.26 Comm | 0.013572 | 0.013572 | 0.013572 | 0.0 | 2.67 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.08 Other | | 0.03917 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250312 -384.78145 -384.78145 80.150558 28.622803 -11.86691 223.69578 -384.78145 0 250400 -384.78212 -384.78212 -2.4690281 -1.7373131 -14.087963 8.4181917 -384.78212 0 250500 -384.78214 -384.78214 0.37863173 0.50365663 0.37154576 0.26069278 -384.78214 0 250600 -384.78214 -384.78214 0.037140993 -0.04677695 0.06777049 0.090429439 -384.78214 0 250700 -384.78214 -384.78214 0.083666432 0.21740804 -0.23455608 0.26814733 -384.78214 0 250800 -384.78214 -384.78214 0.0043866789 0.0040570798 0.0048197427 0.0042832143 -384.78214 0 250900 -384.78214 -384.78214 0.000579113 0.0017579798 0.00069143152 -0.00071207238 -384.78214 0 251000 -384.78214 -384.78214 9.1987605e-08 -4.2404202e-06 7.4881361e-06 -2.9717532e-06 -384.78214 0 251100 -384.78214 -384.78214 -3.9857471e-08 -4.2851247e-08 -4.6593993e-08 -3.0127172e-08 -384.78214 0 251148 -384.78214 -384.78214 -2.1914639e-08 -2.1257855e-08 -1.4657916e-08 -2.9828146e-08 -384.78214 0 Loop time of 0.917529 on 1 procs for 836 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.781448229 -384.782135222 -384.782135222 Force two-norm initial, final = 0.281357 4.79665e-11 Force max component initial, final = 0.269061 3.58731e-11 Final line search alpha, max atom move = 1 3.58731e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80601 | 0.80601 | 0.80601 | 0.0 | 87.85 Neigh | 0.019649 | 0.019649 | 0.019649 | 0.0 | 2.14 Comm | 0.022727 | 0.022727 | 0.022727 | 0.0 | 2.48 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.09 Other | | 0.0682 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251148 -384.75103 -384.75103 95.761504 -105.72361 119.03379 273.97433 -384.75103 0 251200 -384.75205 -384.75205 -13.098622 -18.660341 -1.3704337 -19.265091 -384.75205 0 251300 -384.75207 -384.75207 0.13567182 -0.075202159 0.030978921 0.45123871 -384.75207 0 251400 -384.75207 -384.75207 0.34453163 0.4671255 0.023497886 0.54297152 -384.75207 0 251500 -384.75207 -384.75207 0.0014414833 0.0028724787 -0.003733469 0.0051854402 -384.75207 0 251600 -384.75207 -384.75207 1.5550152e-06 -5.8204815e-07 -7.6876068e-07 6.0158544e-06 -384.75207 0 251689 -384.75207 -384.75207 -3.4604211e-09 5.5470605e-08 1.7034035e-08 -8.2885904e-08 -384.75207 0 Loop time of 0.543267 on 1 procs for 541 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 = -384.751031824 -384.752074118 -384.752074118 Force two-norm initial, final = 0.391541 1.51239e-10 Force max component initial, final = 0.329573 9.96925e-11 Final line search alpha, max atom move = 1 9.96925e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46061 | 0.46061 | 0.46061 | 0.0 | 84.78 Neigh | 0.021395 | 0.021395 | 0.021395 | 0.0 | 3.94 Comm | 0.015347 | 0.015347 | 0.015347 | 0.0 | 2.82 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.09 Other | | 0.04528 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251689 -384.71818 -384.71818 105.76795 -100.85144 115.57342 302.58187 -384.71818 0 251700 -384.71917 -384.71917 30.513052 75.574456 -123.01824 138.98294 -384.71917 0 251800 -384.71943 -384.71943 -4.7906189 3.4643358 -8.908001 -8.9281915 -384.71943 0 251900 -384.71943 -384.71943 -0.20296222 0.33105458 -0.43786245 -0.50207879 -384.71943 0 252000 -384.71943 -384.71943 -0.73492582 -0.79809609 -0.36863121 -1.0380501 -384.71943 0 252100 -384.71943 -384.71943 -0.29651026 -0.3410805 -0.033810733 -0.51463954 -384.71943 0 252200 -384.71943 -384.71943 0.0015928577 -0.0059035051 0.0014268785 0.0092551997 -384.71943 0 252300 -384.71943 -384.71943 0.00072607426 0.00077172622 0.00092790895 0.0004785876 -384.71943 0 252400 -384.71943 -384.71943 0.00059300955 0.00058794355 0.00059518296 0.00059590215 -384.71943 0 252492 -384.71943 -384.71943 9.2970422e-09 3.4148915e-09 -1.1612275e-09 2.5637463e-08 -384.71943 0 Loop time of 0.958462 on 1 procs for 803 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.71818133 -384.719427908 -384.719427908 Force two-norm initial, final = 0.419871 3.17938e-11 Force max component initial, final = 0.364037 3.08401e-11 Final line search alpha, max atom move = 1 3.08401e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80532 | 0.80532 | 0.80532 | 0.0 | 84.02 Neigh | 0.022196 | 0.022196 | 0.022196 | 0.0 | 2.32 Comm | 0.065247 | 0.065247 | 0.065247 | 0.0 | 6.81 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.08 Other | | 0.06479 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252492 -384.68611 -384.68611 105.76608 -89.765612 106.06645 300.99742 -384.68611 0 252500 -384.68701 -384.68701 -7.5424081 -11.343459 3.3535272 -14.637292 -384.68701 0 252600 -384.68732 -384.68732 -1.7791561 2.4621846 -0.11271963 -7.6869333 -384.68732 0 252700 -384.68732 -384.68732 -1.0194836 -1.6341961 -0.14036879 -1.2838859 -384.68732 0 252800 -384.68732 -384.68732 -0.0049109684 0.26521579 -0.19865019 -0.081298507 -384.68732 0 252900 -384.68732 -384.68732 -0.00066995065 0.00081008401 -0.0054714889 0.0026515529 -384.68732 0 252958 -384.68732 -384.68732 -0.01658722 -0.019998809 -0.013979116 -0.015783736 -384.68732 0 Loop time of 0.535835 on 1 procs for 466 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.686107472 -384.68732007 -384.68732007 Force two-norm initial, final = 0.410601 3.50731e-05 Force max component initial, final = 0.362188 2.40737e-05 Final line search alpha, max atom move = 1 2.40737e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4449 | 0.4449 | 0.4449 | 0.0 | 83.03 Neigh | 0.025616 | 0.025616 | 0.025616 | 0.0 | 4.78 Comm | 0.013163 | 0.013163 | 0.013163 | 0.0 | 2.46 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.08 Other | | 0.05165 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252958 -384.6574 -384.6574 96.512642 -75.294956 91.333842 273.49904 -384.6574 0 253000 -384.65835 -384.65835 3.1273048 3.3676688 3.7831715 2.2310742 -384.65835 0 253100 -384.65839 -384.65839 -0.50419712 -1.8399927 0.219489 0.10791236 -384.65839 0 253200 -384.65839 -384.65839 0.071001381 0.60581258 -0.19060461 -0.20220383 -384.65839 0 253300 -384.65839 -384.65839 -0.0363804 0.30047799 -0.019731959 -0.38988723 -384.65839 0 253400 -384.65839 -384.65839 0.00058598399 0.0012909526 -0.00077217372 0.0012391731 -384.65839 0 253500 -384.65839 -384.65839 1.7719695e-05 8.8582613e-05 2.1760824e-05 -5.7184354e-05 -384.65839 0 253600 -384.65839 -384.65839 4.5462102e-07 -5.1216397e-07 4.1151996e-07 1.4645071e-06 -384.65839 0 253700 -384.65839 -384.65839 2.0436947e-07 6.6870054e-08 3.187776e-07 2.2746076e-07 -384.65839 0 253797 -384.65839 -384.65839 -1.8313479e-09 2.688699e-09 8.3498789e-09 -1.6532622e-08 -384.65839 0 Loop time of 0.924698 on 1 procs for 839 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.657402522 -384.65839477 -384.65839477 Force two-norm initial, final = 0.369232 2.87676e-11 Force max component initial, final = 0.329153 1.98946e-11 Final line search alpha, max atom move = 1 1.98946e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8031 | 0.8031 | 0.8031 | 0.0 | 86.85 Neigh | 0.024295 | 0.024295 | 0.024295 | 0.0 | 2.63 Comm | 0.024205 | 0.024205 | 0.024205 | 0.0 | 2.62 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.09 Other | | 0.07208 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253797 -384.63381 -384.63381 80.507207 -58.876758 73.198218 227.20016 -384.63381 0 253800 -384.63387 -384.63387 67.597512 56.54904 52.647951 93.595545 -384.63387 0 253900 -384.63449 -384.63449 3.3795783 5.155636 -2.7250496 7.7081487 -384.63449 0 254000 -384.6345 -384.6345 0.51854054 -0.14117771 0.65546552 1.0413338 -384.6345 0 254100 -384.6345 -384.6345 0.43813105 0.10508507 0.57476516 0.63454291 -384.6345 0 254200 -384.6345 -384.6345 0.15280441 0.11799117 0.14980329 0.19061877 -384.6345 0 254300 -384.6345 -384.6345 0.056371837 0.024295747 0.080771315 0.064048448 -384.6345 0 254400 -384.6345 -384.6345 0.083652204 0.076842121 -0.0066807057 0.1807952 -384.6345 0 254500 -384.6345 -384.6345 0.0071217362 0.19307525 -0.24842145 0.076711408 -384.6345 0 254600 -384.6345 -384.6345 0.0053747909 0.0039571997 0.006492637 0.005674536 -384.6345 0 254700 -384.6345 -384.6345 -0.00071210173 -0.0019197695 -0.00028346679 6.693113e-05 -384.6345 0 254800 -384.6345 -384.6345 8.3468893e-07 -6.2940851e-08 1.238193e-05 -9.8149224e-06 -384.6345 0 254900 -384.6345 -384.6345 -1.7773768e-08 -7.9273851e-08 -1.1453448e-07 1.4048702e-07 -384.6345 0 254934 -384.6345 -384.6345 1.1865674e-07 1.0430014e-07 2.2998847e-07 2.1681615e-08 -384.6345 0 Loop time of 1.10893 on 1 procs for 1137 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.633812355 -384.634495815 -384.634495815 Force two-norm initial, final = 0.304673 3.06863e-10 Force max component initial, final = 0.273474 2.76853e-10 Final line search alpha, max atom move = 1 2.76853e-10 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97367 | 0.97367 | 0.97367 | 0.0 | 87.80 Neigh | 0.010807 | 0.010807 | 0.010807 | 0.0 | 0.97 Comm | 0.03036 | 0.03036 | 0.03036 | 0.0 | 2.74 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.10 Other | | 0.09282 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 254934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254934 -384.61612 -384.61612 61.223349 -40.219984 53.485317 170.40472 -384.61612 0 255000 -384.61649 -384.61649 -0.88432757 0.50244873 0.39992325 -3.5553547 -384.61649 0 255100 -384.6165 -384.6165 -0.20941673 0.0072530795 -0.45541612 -0.18008715 -384.6165 0 255200 -384.6165 -384.6165 -0.27905511 0.096798704 -0.32518324 -0.6087808 -384.6165 0 255300 -384.6165 -384.6165 -0.2220179 -0.049115329 -0.45585287 -0.1610855 -384.6165 0 255400 -384.6165 -384.6165 -0.024118762 -0.083326685 0.020892631 -0.0099222304 -384.6165 0 255500 -384.6165 -384.6165 -0.020355567 -0.0056886981 -0.032883808 -0.022494194 -384.6165 0 255600 -384.6165 -384.6165 -0.0043017191 -0.0090856818 0.00035502856 -0.0041745039 -384.6165 0 255700 -384.6165 -384.6165 -4.1698331e-05 -6.8854896e-05 1.1530588e-05 -6.7770686e-05 -384.6165 0 255800 -384.6165 -384.6165 2.2447949e-08 1.952555e-08 2.8438807e-08 1.937949e-08 -384.6165 0 255879 -384.6165 -384.6165 3.0847657e-09 3.1532667e-09 2.9836032e-09 3.117427e-09 -384.6165 0 Loop time of 0.943372 on 1 procs for 945 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 = -384.616115241 -384.616497284 -384.616497284 Force two-norm initial, final = 0.22685 6.80603e-12 Force max component initial, final = 0.205138 3.79671e-12 Final line search alpha, max atom move = 1 3.79671e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81761 | 0.81761 | 0.81761 | 0.0 | 86.67 Neigh | 0.019169 | 0.019169 | 0.019169 | 0.0 | 2.03 Comm | 0.02599 | 0.02599 | 0.02599 | 0.0 | 2.75 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.10 Other | | 0.0795 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 42 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 : 255879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255879 -384.60517 -384.60517 38.352813 -21.808022 32.870212 103.99625 -384.60517 0 255900 -384.6053 -384.6053 -1.7379803 -2.6991989 -1.3360332 -1.1787088 -384.6053 0 256000 -384.60531 -384.60531 0.050921999 1.0335476 -0.72940725 -0.15137437 -384.60531 0 256100 -384.60531 -384.60531 0.023242535 0.040271393 0.24952949 -0.22007328 -384.60531 0 256200 -384.60531 -384.60531 0.0045478006 0.0021324701 -0.0011982823 0.012709214 -384.60531 0 256294 -384.60531 -384.60531 5.1133165e-06 -1.0661246e-05 -1.0260589e-05 3.6261785e-05 -384.60531 0 Loop time of 0.453921 on 1 procs for 415 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.605168033 -384.605314373 -384.605314373 Force two-norm initial, final = 0.13792 4.74673e-08 Force max component initial, final = 0.125206 4.36558e-08 Final line search alpha, max atom move = 1 4.36558e-08 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39504 | 0.39504 | 0.39504 | 0.0 | 87.03 Neigh | 0.011394 | 0.011394 | 0.011394 | 0.0 | 2.51 Comm | 0.011726 | 0.011726 | 0.011726 | 0.0 | 2.58 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.09 Other | | 0.03528 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256294 -384.60183 -384.60183 11.979465 -6.3213968 10.620279 31.639513 -384.60183 0 256300 -384.60185 -384.60185 16.582509 11.662349 5.6031318 32.482045 -384.60185 0 256400 -384.60185 -384.60185 0.19669039 0.28611961 0.19584707 0.10810448 -384.60185 0 256500 -384.60185 -384.60185 0.080397517 0.12143257 -0.031471111 0.1512311 -384.60185 0 256600 -384.60185 -384.60185 0.052564473 0.073282348 0.18797502 -0.10356395 -384.60185 0 256700 -384.60185 -384.60185 0.21397122 0.25920649 0.15354008 0.22916711 -384.60185 0 256800 -384.60185 -384.60185 0.0024312266 0.0037199179 -0.00027467837 0.0038484402 -384.60185 0 256900 -384.60185 -384.60185 3.5409763e-06 1.9905554e-05 2.1721332e-07 -9.4998385e-06 -384.60185 0 257000 -384.60185 -384.60185 4.1309995e-06 4.0419418e-06 4.1515842e-06 4.1994726e-06 -384.60185 0 257100 -384.60185 -384.60185 4.9743504e-09 1.1608365e-08 2.8797559e-09 4.3493085e-10 -384.60185 0 257112 -384.60185 -384.60185 5.9513359e-10 6.1963403e-10 1.5494267e-10 1.0108241e-09 -384.60185 0 Loop time of 0.85572 on 1 procs for 818 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.601832662 -384.601851683 -384.601851683 Force two-norm initial, final = 0.0426125 2.35e-12 Force max component initial, final = 0.0380947 1.21705e-12 Final line search alpha, max atom move = 1 1.21705e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73909 | 0.73909 | 0.73909 | 0.0 | 86.37 Neigh | 0.00263 | 0.00263 | 0.00263 | 0.0 | 0.31 Comm | 0.020928 | 0.020928 | 0.020928 | 0.0 | 2.45 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.09 Other | | 0.09211 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257112 -384.60614 -384.60614 -14.344847 8.2151414 -12.198661 -39.05102 -384.60614 0 257200 -384.60616 -384.60616 -0.27184384 -0.31054305 -0.3957891 -0.10919938 -384.60616 0 257300 -384.60616 -384.60616 -0.00061871963 -0.0021627607 -0.001663492 0.0019700938 -384.60616 0 257400 -384.60616 -384.60616 0.0016621248 0.0014643975 0.00157475 0.001947227 -384.60616 0 257500 -384.60616 -384.60616 4.8775236e-05 4.9570717e-05 4.8048962e-05 4.870603e-05 -384.60616 0 257600 -384.60616 -384.60616 1.9491404e-09 5.7838341e-09 3.4207657e-09 -3.3571785e-09 -384.60616 0 257676 -384.60616 -384.60616 -1.8485786e-09 -5.3855949e-09 2.3050072e-09 -2.465148e-09 -384.60616 0 Loop time of 0.574524 on 1 procs for 564 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.606138025 -384.606163455 -384.606163455 Force two-norm initial, final = 0.0520485 7.98424e-12 Force max component initial, final = 0.0470193 6.48424e-12 Final line search alpha, max atom move = 1 6.48424e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50385 | 0.50385 | 0.50385 | 0.0 | 87.70 Neigh | 0.0045016 | 0.0045016 | 0.0045016 | 0.0 | 0.78 Comm | 0.015585 | 0.015585 | 0.015585 | 0.0 | 2.71 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.10 Other | | 0.04992 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257676 -384.61764 -384.61764 -38.451539 24.502315 -33.187254 -106.66968 -384.61764 0 257700 -384.61777 -384.61777 0.6123396 1.8260905 -2.2960918 2.3070202 -384.61777 0 257800 -384.6178 -384.6178 -0.52816593 -1.6967945 -0.31498596 0.42728267 -384.6178 0 257900 -384.6178 -384.6178 -0.43193795 -0.83132533 -0.22059344 -0.24389509 -384.6178 0 258000 -384.6178 -384.6178 -0.28930517 -0.64438307 0.25037338 -0.47390581 -384.6178 0 258100 -384.6178 -384.6178 -0.0012924574 0.024985507 -0.063167957 0.034305078 -384.6178 0 258200 -384.6178 -384.6178 2.5582763e-05 0.0015322845 -0.00081011541 -0.00064542083 -384.6178 0 258300 -384.6178 -384.6178 8.9521403e-05 0.00012484964 1.4934324e-05 0.00012878025 -384.6178 0 258321 -384.6178 -384.6178 -2.9259878e-08 3.2546131e-07 3.8621163e-07 -7.9945257e-07 -384.6178 0 Loop time of 0.681882 on 1 procs for 645 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.617638241 -384.61779662 -384.61779662 Force two-norm initial, final = 0.141792 4.60829e-09 Force max component initial, final = 0.128432 1.088e-09 Final line search alpha, max atom move = 1 1.088e-09 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59539 | 0.59539 | 0.59539 | 0.0 | 87.32 Neigh | 0.014932 | 0.014932 | 0.014932 | 0.0 | 2.19 Comm | 0.017521 | 0.017521 | 0.017521 | 0.0 | 2.57 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.09 Other | | 0.0533 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 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 : 258321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258321 -384.63575 -384.63575 -59.740015 41.632047 -52.374038 -168.47805 -384.63575 0 258400 -384.63614 -384.63614 4.4357026 4.1975789 0.0089000709 9.1006288 -384.63614 0 258500 -384.63614 -384.63614 -1.0935847 -0.45439458 -2.2568352 -0.56952419 -384.63614 0 258600 -384.63614 -384.63614 -0.50587982 -0.60309824 -0.42815343 -0.48638778 -384.63614 0 258700 -384.63614 -384.63614 -0.018393434 -0.022239972 -0.023278587 -0.0096617421 -384.63614 0 258800 -384.63614 -384.63614 -0.00061712853 0.0083709741 -0.0020088199 -0.0082135398 -384.63614 0 258900 -384.63614 -384.63614 -1.7113209e-05 -1.9795002e-05 6.3766727e-06 -3.7921297e-05 -384.63614 0 259000 -384.63614 -384.63614 -1.1187749e-06 -8.1327928e-06 2.2959077e-06 2.4805605e-06 -384.63614 0 259087 -384.63614 -384.63614 -9.2274808e-08 -6.7273909e-08 -6.7605927e-08 -1.4194459e-07 -384.63614 0 Loop time of 1.31115 on 1 procs for 766 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.635748159 -384.636142055 -384.636142055 Force two-norm initial, final = 0.224621 2.07588e-10 Force max component initial, final = 0.202838 1.70904e-10 Final line search alpha, max atom move = 1 1.70904e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.149 | 1.149 | 1.149 | 0.0 | 87.63 Neigh | 0.021075 | 0.021075 | 0.021075 | 0.0 | 1.61 Comm | 0.022448 | 0.022448 | 0.022448 | 0.0 | 1.71 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.06 Other | | 0.1177 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259087 -384.65992 -384.65992 -78.493395 56.981748 -70.735665 -221.72627 -384.65992 0 259100 -384.66044 -384.66044 42.539244 69.835927 36.596338 21.185468 -384.66044 0 259200 -384.66061 -384.66061 5.4116597 4.7706854 6.4821943 4.9820993 -384.66061 0 259300 -384.66061 -384.66061 -0.21967734 0.39771501 -0.60524982 -0.4514972 -384.66061 0 259400 -384.66061 -384.66061 -0.13502148 0.32794563 -0.51224805 -0.22076202 -384.66061 0 259500 -384.66061 -384.66061 0.026443782 0.030037443 0.01839449 0.030899413 -384.66061 0 259600 -384.66061 -384.66061 0.00010795245 0.0025136255 -0.00056585669 -0.0016239115 -384.66061 0 259700 -384.66061 -384.66061 1.6955085e-06 -1.7800452e-06 -4.4226836e-06 1.1289254e-05 -384.66061 0 259800 -384.66061 -384.66061 -5.73546e-08 4.412329e-07 2.3719622e-07 -8.5049292e-07 -384.66061 0 259876 -384.66061 -384.66061 -5.7109334e-08 -7.6538237e-08 -4.2130139e-08 -5.2659626e-08 -384.66061 0 Loop time of 0.827602 on 1 procs for 789 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 = -384.659923602 -384.660613055 -384.660613055 Force two-norm initial, final = 0.296847 1.23002e-10 Force max component initial, final = 0.266918 9.21132e-11 Final line search alpha, max atom move = 1 9.21132e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70754 | 0.70754 | 0.70754 | 0.0 | 85.49 Neigh | 0.029595 | 0.029595 | 0.029595 | 0.0 | 3.58 Comm | 0.022619 | 0.022619 | 0.022619 | 0.0 | 2.73 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.09 Other | | 0.06695 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259876 -384.68868 -384.68868 -91.305517 73.133944 -86.90288 -260.14761 -384.68868 0 259900 -384.68953 -384.68953 7.2633892 15.67265 10.96862 -4.851102 -384.68953 0 260000 -384.68965 -384.68965 -0.95580944 1.3722921 1.1224538 -5.3621742 -384.68965 0 260100 -384.68965 -384.68965 0.048750112 0.071020089 0.13599477 -0.060764519 -384.68965 0 260200 -384.68965 -384.68965 0.00060603535 -0.001993443 0.0025086827 0.0013028664 -384.68965 0 260300 -384.68965 -384.68965 9.0999385e-10 -2.2639279e-09 -2.3847478e-09 7.3786572e-09 -384.68965 0 260350 -384.68965 -384.68965 1.8502261e-09 -1.929455e-09 6.7555081e-09 7.2462521e-10 -384.68965 0 Loop time of 0.688012 on 1 procs for 474 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.688676455 -384.689646465 -384.689646465 Force two-norm initial, final = 0.351646 9.5029e-12 Force max component initial, final = 0.313129 8.13068e-12 Final line search alpha, max atom move = 1 8.13068e-12 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57361 | 0.57361 | 0.57361 | 0.0 | 83.37 Neigh | 0.05601 | 0.05601 | 0.05601 | 0.0 | 8.14 Comm | 0.015248 | 0.015248 | 0.015248 | 0.0 | 2.22 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.08 Other | | 0.04252 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260350 -384.72086 -384.72086 -100.41822 84.910185 -101.16415 -285.0007 -384.72086 0 260400 -384.72196 -384.72196 -12.691834 -17.491519 -4.9204001 -15.663584 -384.72196 0 260500 -384.72203 -384.72203 0.83688263 -0.436523 1.5183747 1.4287962 -384.72203 0 260600 -384.72203 -384.72203 -0.093452369 -0.013691862 -0.11763664 -0.14902861 -384.72203 0 260609 -384.72203 -384.72203 -0.0067295863 0.026493118 -0.0051971117 -0.041484765 -384.72203 0 Loop time of 0.441884 on 1 procs for 259 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.720859432 -384.722033723 -384.722033723 Force two-norm initial, final = 0.388875 8.98051e-05 Force max component initial, final = 0.342992 4.99326e-05 Final line search alpha, max atom move = 1 4.99326e-05 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32798 | 0.32798 | 0.32798 | 0.0 | 74.22 Neigh | 0.04621 | 0.04621 | 0.04621 | 0.0 | 10.46 Comm | 0.028633 | 0.028633 | 0.028633 | 0.0 | 6.48 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.06 Other | | 0.03873 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260609 -384.75387 -384.75387 -101.06341 92.715802 -109.61812 -286.28792 -384.75387 0 260700 -384.75505 -384.75505 -0.30086892 3.1445901 -2.9941559 -1.053041 -384.75505 0 260800 -384.75506 -384.75506 -3.8992119 -6.4108908 -2.4448271 -2.841918 -384.75506 0 260900 -384.75506 -384.75506 -0.933128 -0.60776129 -1.4922842 -0.69933857 -384.75506 0 261000 -384.75506 -384.75506 0.87282681 1.0669238 -0.16239276 1.7139494 -384.75506 0 261100 -384.75506 -384.75506 0.0064040217 0.0097486473 6.5916933e-05 0.0093975009 -384.75506 0 261200 -384.75506 -384.75506 -0.00017399271 -0.00016045237 -0.0001777226 -0.00018380316 -384.75506 0 261300 -384.75506 -384.75506 3.9774365e-06 -6.5021447e-06 2.3150875e-05 -4.7164211e-06 -384.75506 0 261400 -384.75506 -384.75506 -4.0035206e-08 -7.0677408e-08 -3.0916537e-08 -1.8511674e-08 -384.75506 0 261417 -384.75506 -384.75506 1.305179e-08 1.641457e-08 5.8145381e-09 1.6926263e-08 -384.75506 0 Loop time of 0.96649 on 1 procs for 808 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.75386561 -384.75506108 -384.75506108 Force two-norm initial, final = 0.396169 2.93795e-11 Force max component initial, final = 0.344485 2.037e-11 Final line search alpha, max atom move = 1 2.037e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78297 | 0.78297 | 0.78297 | 0.0 | 81.01 Neigh | 0.091392 | 0.091392 | 0.091392 | 0.0 | 9.46 Comm | 0.023205 | 0.023205 | 0.023205 | 0.0 | 2.40 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.08 Other | | 0.06802 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261417 -384.78347 -384.78347 -88.315484 99.200859 -110.66871 -253.4786 -384.78347 0 261500 -384.78442 -384.78442 -1.970234 0.097545535 -2.6091133 -3.3991343 -384.78442 0 261600 -384.78443 -384.78443 -0.90311698 0.056509759 -0.97592958 -1.7899311 -384.78443 0 261700 -384.78443 -384.78443 0.26251428 0.18906414 0.33088217 0.26759653 -384.78443 0 261800 -384.78443 -384.78443 0.36064187 0.21331805 0.56373236 0.30487521 -384.78443 0 261900 -384.78443 -384.78443 0.018923284 0.025840335 0.029577356 0.0013521604 -384.78443 0 262000 -384.78443 -384.78443 0.13286233 0.13400804 0.013745786 0.25083317 -384.78443 0 262100 -384.78443 -384.78443 0.017898509 0.019189444 0.017327351 0.017178731 -384.78443 0 262200 -384.78443 -384.78443 -2.3465783e-05 0.00036833183 -0.00015719564 -0.00028153354 -384.78443 0 262300 -384.78443 -384.78443 -5.0522617e-06 -6.4961885e-06 9.6653003e-07 -9.6271267e-06 -384.78443 0 262378 -384.78443 -384.78443 -1.1093807e-07 1.034267e-06 -2.0928962e-06 7.2581504e-07 -384.78443 0 Loop time of 0.995607 on 1 procs for 961 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 = -384.783468441 -384.784433757 -384.784433757 Force two-norm initial, final = 0.363029 2.95233e-09 Force max component initial, final = 0.304958 2.51797e-09 Final line search alpha, max atom move = 1 2.51797e-09 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86254 | 0.86254 | 0.86254 | 0.0 | 86.63 Neigh | 0.01885 | 0.01885 | 0.01885 | 0.0 | 1.89 Comm | 0.027431 | 0.027431 | 0.027431 | 0.0 | 2.76 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.10 Other | | 0.08563 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262378 -384.80559 -384.80559 -64.301711 99.676543 -104.04297 -188.5387 -384.80559 0 262400 -384.80609 -384.80609 0.042155123 -3.1470543 -2.5102247 5.7837444 -384.80609 0 262500 -384.80615 -384.80615 4.0478649 7.6953001 2.8567082 1.5915863 -384.80615 0 262600 -384.80615 -384.80615 -0.27889186 -0.44442361 -0.12241387 -0.26983811 -384.80615 0 262700 -384.80615 -384.80615 -0.024713474 -0.079704397 -0.03729783 0.042861803 -384.80615 0 262800 -384.80615 -384.80615 7.0770371e-06 0.00024337187 -0.00026468371 4.2542952e-05 -384.80615 0 262900 -384.80615 -384.80615 -4.342321e-05 -3.5136681e-05 -3.9485785e-05 -5.5647165e-05 -384.80615 0 263000 -384.80615 -384.80615 1.8449269e-06 1.6757149e-06 2.0036061e-06 1.8554598e-06 -384.80615 0 263100 -384.80615 -384.80615 -4.8900243e-08 5.8217859e-07 3.1285532e-07 -1.0417346e-06 -384.80615 0 263200 -384.80615 -384.80615 7.2341324e-09 -7.6095356e-09 3.4532434e-10 2.8966608e-08 -384.80615 0 263254 -384.80615 -384.80615 -1.225161e-09 2.0405827e-09 -4.1462353e-09 -1.5698305e-09 -384.80615 0 Loop time of 0.900619 on 1 procs for 876 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 = -384.805594119 -384.806150234 -384.806150234 Force two-norm initial, final = 0.292172 7.20387e-12 Force max component initial, final = 0.226798 4.98795e-12 Final line search alpha, max atom move = 1 4.98795e-12 Iterations, force evaluations = 876 1751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77615 | 0.77615 | 0.77615 | 0.0 | 86.18 Neigh | 0.026074 | 0.026074 | 0.026074 | 0.0 | 2.90 Comm | 0.024403 | 0.024403 | 0.024403 | 0.0 | 2.71 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.09 Other | | 0.07293 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263254 -384.81617 -384.81617 -29.318035 94.999769 -93.208453 -89.745419 -384.81617 0 263300 -384.81632 -384.81632 -0.68229321 -0.046366718 -1.020283 -0.98022994 -384.81632 0 263400 -384.81632 -384.81632 -1.0576195 -0.90633985 -1.9335314 -0.33298728 -384.81632 0 263500 -384.81632 -384.81632 -1.2230636 -0.91440863 -2.2209942 -0.533788 -384.81632 0 263600 -384.81632 -384.81632 -0.15672567 -0.36586099 0.0041435499 -0.10845957 -384.81632 0 263700 -384.81632 -384.81632 -0.17002891 -0.094889663 -0.3321607 -0.083036354 -384.81632 0 263738 -384.81632 -384.81632 -0.015546078 -0.027493696 -0.0098488042 -0.0092957347 -384.81632 0 Loop time of 0.577088 on 1 procs for 484 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.816165813 -384.816323401 -384.816323401 Force two-norm initial, final = 0.195658 6.28477e-05 Force max component initial, final = 0.114267 3.30608e-05 Final line search alpha, max atom move = 1 3.30608e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50757 | 0.50757 | 0.50757 | 0.0 | 87.95 Neigh | 0.012527 | 0.012527 | 0.012527 | 0.0 | 2.17 Comm | 0.013643 | 0.013643 | 0.013643 | 0.0 | 2.36 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.08 Other | | 0.04278 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263738 -384.81204 -384.81204 14.237972 76.431431 -69.813938 36.096423 -384.81204 0 263800 -384.81209 -384.81209 0.25947706 0.26681453 0.24917454 0.26244211 -384.81209 0 263900 -384.81209 -384.81209 -0.61190436 -0.72423299 -0.090563206 -1.0209169 -384.81209 0 264000 -384.81209 -384.81209 -0.24742012 -0.50455051 -0.19941627 -0.038293562 -384.81209 0 264100 -384.81209 -384.81209 1.7402042 1.1489146 2.3255976 1.7461005 -384.81209 0 264200 -384.81209 -384.81209 -0.36192321 -0.16915084 -0.5462149 -0.37040388 -384.81209 0 264300 -384.81209 -384.81209 0.030965615 -0.052964338 0.25287664 -0.10701546 -384.81209 0 264400 -384.81209 -384.81209 0.11014244 0.30584314 0.053674009 -0.029089823 -384.81209 0 264500 -384.81209 -384.81209 -0.058940588 0.031120749 -0.12224139 -0.085701124 -384.81209 0 264600 -384.81209 -384.81209 -0.00015359209 3.0256711e-05 -0.00029149212 -0.00019954086 -384.81209 0 264700 -384.81209 -384.81209 -2.9469637e-08 3.4862447e-07 -1.2292222e-06 7.9218878e-07 -384.81209 0 264795 -384.81209 -384.81209 -2.8671576e-09 -1.2363003e-09 -4.5916762e-09 -2.7734964e-09 -384.81209 0 Loop time of 1.01301 on 1 procs for 1057 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 = -384.812043463 -384.812093986 -384.812093986 Force two-norm initial, final = 0.132987 1.63964e-11 Force max component initial, final = 0.0919287 5.5236e-12 Final line search alpha, max atom move = 1 5.5236e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89848 | 0.89848 | 0.89848 | 0.0 | 88.69 Neigh | 0.0026581 | 0.0026581 | 0.0026581 | 0.0 | 0.26 Comm | 0.026755 | 0.026755 | 0.026755 | 0.0 | 2.64 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.001091 | 0.001091 | 0.001091 | 0.0 | 0.11 Other | | 0.08383 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 264795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264795 -384.79179 -384.79179 62.907373 55.952573 -42.973023 175.74257 -384.79179 0 264800 -384.79201 -384.79201 -4.0491065 -172.84377 -99.167472 259.86392 -384.79201 0 264900 -384.79224 -384.79224 -0.75119884 -0.85656271 -1.4778263 0.080792447 -384.79224 0 265000 -384.79224 -384.79224 -0.2384597 -0.4543841 -0.05248419 -0.20851081 -384.79224 0 265100 -384.79224 -384.79224 -0.11978483 -0.36532985 -0.040847011 0.046822357 -384.79224 0 265200 -384.79224 -384.79224 0.014033942 0.0186504 0.022338223 0.0011132039 -384.79224 0 265300 -384.79224 -384.79224 -0.0014450098 -0.0037521543 0.0087732727 -0.0093561479 -384.79224 0 265400 -384.79224 -384.79224 0.00021334495 0.00026537475 9.8521059e-05 0.00027613903 -384.79224 0 265500 -384.79224 -384.79224 -4.6351402e-09 1.0687108e-08 -2.1729159e-08 -2.8633696e-09 -384.79224 0 265600 -384.79224 -384.79224 -9.1161991e-09 -1.2088709e-08 -6.9277109e-09 -8.3321778e-09 -384.79224 0 265615 -384.79224 -384.79224 2.5476029e-09 3.9159199e-09 4.4662459e-09 -7.3935713e-10 -384.79224 0 Loop time of 0.820166 on 1 procs for 820 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 = -384.791790739 -384.792243284 -384.792243284 Force two-norm initial, final = 0.235371 9.68132e-12 Force max component initial, final = 0.21138 5.373e-12 Final line search alpha, max atom move = 1 5.373e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70333 | 0.70333 | 0.70333 | 0.0 | 85.75 Neigh | 0.025002 | 0.025002 | 0.025002 | 0.0 | 3.05 Comm | 0.022725 | 0.022725 | 0.022725 | 0.0 | 2.77 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.09 Other | | 0.06818 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265615 -384.7569 -384.7569 109.02217 32.91613 -15.790451 309.94084 -384.7569 0 265700 -384.75818 -384.75818 -1.5784825 -0.1010649 5.2505541 -9.8849366 -384.75818 0 265800 -384.75822 -384.75822 0.30981264 -0.40050895 0.60784022 0.72210664 -384.75822 0 265900 -384.75822 -384.75822 0.037225187 0.0034574562 0.12785656 -0.019638454 -384.75822 0 266000 -384.75822 -384.75822 0.01032627 0.0099503165 0.011970485 0.0090580078 -384.75822 0 266100 -384.75822 -384.75822 4.0311006e-05 9.266648e-05 -0.00037202771 0.00040029424 -384.75822 0 266164 -384.75822 -384.75822 1.7529488e-06 -0.00021720493 0.00011947184 0.00010299194 -384.75822 0 Loop time of 0.558132 on 1 procs for 549 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 = -384.756900887 -384.75821843 -384.75821843 Force two-norm initial, final = 0.389105 3.29779e-07 Force max component initial, final = 0.372825 2.61338e-07 Final line search alpha, max atom move = 1 2.61338e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47804 | 0.47804 | 0.47804 | 0.0 | 85.65 Neigh | 0.017713 | 0.017713 | 0.017713 | 0.0 | 3.17 Comm | 0.015669 | 0.015669 | 0.015669 | 0.0 | 2.81 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.09 Other | | 0.04609 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 37 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 : 266164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266164 -384.71095 -384.71095 146.90406 9.6419665 10.502158 420.56806 -384.71095 0 266200 -384.71317 -384.71317 10.896237 -2.9819788 -10.088357 45.759046 -384.71317 0 266300 -384.7133 -384.7133 -0.065810154 -0.010949134 0.073615943 -0.26009727 -384.7133 0 266400 -384.7133 -384.7133 0.36024078 0.58470839 0.41928435 0.076729604 -384.7133 0 266500 -384.7133 -384.7133 0.18609756 0.39551658 0.16031602 0.0024600711 -384.7133 0 266600 -384.7133 -384.7133 -0.037264818 -0.017367422 -0.031949231 -0.0624778 -384.7133 0 266700 -384.7133 -384.7133 0.0027669587 0.0010304301 0.0020564978 0.0052139482 -384.7133 0 266800 -384.7133 -384.7133 -0.00036211147 -0.00019283565 -6.806671e-05 -0.00082543204 -384.7133 0 266900 -384.7133 -384.7133 -1.0189869e-07 -5.0044014e-05 2.3123728e-05 2.6614589e-05 -384.7133 0 266944 -384.7133 -384.7133 6.2140821e-08 1.3661212e-07 -2.6829554e-08 7.6639897e-08 -384.7133 0 Loop time of 0.774321 on 1 procs for 780 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.71095448 -384.713296406 -384.713296406 Force two-norm initial, final = 0.524532 2.28044e-10 Force max component initial, final = 0.505977 1.64419e-10 Final line search alpha, max atom move = 1 1.64419e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66292 | 0.66292 | 0.66292 | 0.0 | 85.61 Neigh | 0.026016 | 0.026016 | 0.026016 | 0.0 | 3.36 Comm | 0.021567 | 0.021567 | 0.021567 | 0.0 | 2.79 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.10 Other | | 0.06294 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 58 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266944 -384.65865 -384.65865 172.24813 -10.112849 31.453088 495.40416 -384.65865 0 267000 -384.66171 -384.66171 -6.5039689 -6.74318 -26.433331 13.664605 -384.66171 0 267100 -384.66181 -384.66181 0.10756545 0.035507547 0.12351723 0.16367158 -384.66181 0 267200 -384.66181 -384.66181 -0.0013989168 0.15499921 -0.26497761 0.10578165 -384.66181 0 267300 -384.66181 -384.66181 0.034095681 -0.64384773 -0.48266306 1.2287978 -384.66181 0 267400 -384.66181 -384.66181 -0.049504337 -0.12001178 -0.025393496 -0.0031077366 -384.66181 0 267500 -384.66181 -384.66181 -0.15056674 -0.13387732 -0.22548864 -0.092334268 -384.66181 0 267600 -384.66181 -384.66181 -0.024400806 -0.025534896 -0.015640855 -0.032026666 -384.66181 0 267700 -384.66181 -384.66181 9.9399726e-05 0.00079758865 -0.00024652995 -0.00025285953 -384.66181 0 267800 -384.66181 -384.66181 5.5028382e-07 -5.667731e-06 7.3514806e-06 -3.2898145e-08 -384.66181 0 267832 -384.66181 -384.66181 3.9769593e-09 -2.9039486e-09 3.5312301e-09 1.1303596e-08 -384.66181 0 Loop time of 0.897515 on 1 procs for 888 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.658651108 -384.661810943 -384.661810943 Force two-norm initial, final = 0.618445 1.78395e-11 Force max component initial, final = 0.596139 1.35992e-11 Final line search alpha, max atom move = 1 1.35992e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77179 | 0.77179 | 0.77179 | 0.0 | 85.99 Neigh | 0.024283 | 0.024283 | 0.024283 | 0.0 | 2.71 Comm | 0.025024 | 0.025024 | 0.025024 | 0.0 | 2.79 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.09 Other | | 0.07542 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 57 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267832 -384.60447 -384.60447 184.0649 -24.519808 45.656939 531.05758 -384.60447 0 267900 -384.60792 -384.60792 3.8270175 5.9893665 10.972148 -5.4804619 -384.60792 0 268000 -384.60802 -384.60802 0.72446265 0.29012805 0.62803191 1.255228 -384.60802 0 268100 -384.60802 -384.60802 0.60577022 0.51243782 0.47101579 0.83385705 -384.60802 0 268200 -384.60802 -384.60802 -0.7219023 0.36320778 -0.62889993 -1.9000148 -384.60802 0 268300 -384.60802 -384.60802 0.075113345 0.086681923 0.069498255 0.069159858 -384.60802 0 268352 -384.60802 -384.60802 -0.00027469249 0.0014726347 -0.00051684669 -0.0017798654 -384.60802 0 Loop time of 0.532009 on 1 procs for 520 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 = -384.604471786 -384.608022618 -384.608022618 Force two-norm initial, final = 0.664128 3.027e-06 Force max component initial, final = 0.639211 2.14191e-06 Final line search alpha, max atom move = 1 2.14191e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44117 | 0.44117 | 0.44117 | 0.0 | 82.92 Neigh | 0.031222 | 0.031222 | 0.031222 | 0.0 | 5.87 Comm | 0.016004 | 0.016004 | 0.016004 | 0.0 | 3.01 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.09 Other | | 0.04304 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 69 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268352 -384.55215 -384.55215 182.97208 -34.733108 52.96365 530.68568 -384.55215 0 268400 -384.55548 -384.55548 3.2940294 11.12631 5.7817059 -7.0259276 -384.55548 0 268500 -384.55563 -384.55563 -12.760521 -13.65485 -14.677543 -9.9491688 -384.55563 0 268600 -384.55563 -384.55563 -0.66626046 -0.69691913 -0.8707417 -0.43112054 -384.55563 0 268700 -384.55563 -384.55563 -0.2090627 0.090878048 -0.55011203 -0.16795411 -384.55563 0 268800 -384.55563 -384.55563 -0.024481294 -0.041783802 -0.045315572 0.013655494 -384.55563 0 268900 -384.55563 -384.55563 -0.00020251145 -0.00019135004 -0.00094033667 0.00052415236 -384.55563 0 269000 -384.55563 -384.55563 -2.9460346e-06 -2.6294223e-06 -1.8518425e-06 -4.3568389e-06 -384.55563 0 269100 -384.55563 -384.55563 -4.7532902e-08 -8.0061354e-08 -2.8666039e-08 -3.3871313e-08 -384.55563 0 269158 -384.55563 -384.55563 1.8419345e-08 2.2247866e-08 1.78181e-08 1.5192068e-08 -384.55563 0 Loop time of 0.814432 on 1 procs for 806 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 = -384.55214665 -384.555634876 -384.555634876 Force two-norm initial, final = 0.664742 4.68326e-11 Force max component initial, final = 0.63895 2.68006e-11 Final line search alpha, max atom move = 1 2.68006e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6906 | 0.6906 | 0.6906 | 0.0 | 84.80 Neigh | 0.033653 | 0.033653 | 0.033653 | 0.0 | 4.13 Comm | 0.022893 | 0.022893 | 0.022893 | 0.0 | 2.81 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.09 Other | | 0.06639 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269158 -384.50435 -384.50435 171.32489 -39.910195 54.316179 499.56869 -384.50435 0 269200 -384.50698 -384.50698 1.2800551 -1.7698494 0.63432665 4.9756881 -384.50698 0 269300 -384.5071 -384.5071 0.36392504 0.42567476 0.31394949 0.35215087 -384.5071 0 269400 -384.5071 -384.5071 0.0041841819 -0.13265395 -0.027341673 0.17254817 -384.5071 0 269500 -384.5071 -384.5071 -0.00061732803 0.0058073232 -0.0029754814 -0.0046838259 -384.5071 0 269600 -384.5071 -384.5071 -3.9076524e-06 -6.8798184e-05 0.00048087179 -0.00042379656 -384.5071 0 269700 -384.5071 -384.5071 3.9686579e-09 7.0947432e-07 -7.6374479e-07 6.6176444e-08 -384.5071 0 269735 -384.5071 -384.5071 4.7363518e-07 5.7597803e-07 4.1786126e-07 4.2706627e-07 -384.5071 0 Loop time of 0.816077 on 1 procs for 577 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.504353996 -384.507097237 -384.507097237 Force two-norm initial, final = 0.626713 1.00061e-09 Force max component initial, final = 0.601667 6.94033e-10 Final line search alpha, max atom move = 1 6.94033e-10 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68088 | 0.68088 | 0.68088 | 0.0 | 83.43 Neigh | 0.044181 | 0.044181 | 0.044181 | 0.0 | 5.41 Comm | 0.019695 | 0.019695 | 0.019695 | 0.0 | 2.41 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.08 Other | | 0.07055 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269735 -384.4618 -384.4618 154.66497 -37.808617 52.048228 449.75529 -384.4618 0 269800 -384.46419 -384.46419 -6.0164223 -5.1813761 -11.722935 -1.1449558 -384.46419 0 269900 -384.46428 -384.46428 0.45685448 -2.9903257 3.6240544 0.7368348 -384.46428 0 270000 -384.46428 -384.46428 0.088327066 -0.036649154 0.012278171 0.28935218 -384.46428 0 270100 -384.46428 -384.46428 0.0013695455 -0.0010576961 0.0037778973 0.0013884352 -384.46428 0 270200 -384.46428 -384.46428 4.0651758e-07 4.7410892e-07 3.2775778e-07 4.1768605e-07 -384.46428 0 270300 -384.46428 -384.46428 -9.7420624e-08 -7.910307e-08 -1.35609e-07 -7.7549802e-08 -384.46428 0 270302 -384.46428 -384.46428 -1.9007672e-09 -7.6397551e-09 -6.4562317e-10 2.5830767e-09 -384.46428 0 Loop time of 0.728613 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 = -384.461797834 -384.464277336 -384.464277336 Force two-norm initial, final = 0.564588 1.4854e-11 Force max component initial, final = 0.541835 9.20788e-12 Final line search alpha, max atom move = 1 9.20788e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58875 | 0.58875 | 0.58875 | 0.0 | 80.80 Neigh | 0.05416 | 0.05416 | 0.05416 | 0.0 | 7.43 Comm | 0.022337 | 0.022337 | 0.022337 | 0.0 | 3.07 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.10 Other | | 0.06251 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 100 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270302 -384.4262 -384.4262 132.57409 -34.260059 46.416792 385.56555 -384.4262 0 270400 -384.42802 -384.42802 2.3595687 -0.56535118 1.1914882 6.452569 -384.42802 0 270500 -384.42802 -384.42802 0.44960482 0.99268214 0.82614492 -0.47001259 -384.42802 0 270600 -384.42802 -384.42802 1.1578842 1.6071961 -0.17044864 2.0369051 -384.42802 0 270700 -384.42802 -384.42802 0.033638007 -0.034117559 0.014181449 0.12085013 -384.42802 0 270800 -384.42802 -384.42802 0.085108552 0.12987818 0.02989791 0.095549564 -384.42802 0 270900 -384.42802 -384.42802 0.016434692 0.015740088 0.015736729 0.01782726 -384.42802 0 271000 -384.42802 -384.42802 0.055446058 0.033281951 0.066314627 0.066741595 -384.42802 0 271100 -384.42802 -384.42802 2.5927639e-07 1.5871611e-08 -3.3438905e-07 1.0963466e-06 -384.42802 0 271153 -384.42802 -384.42802 -1.0798516e-09 -1.6278837e-08 1.8394626e-09 1.1199819e-08 -384.42802 0 Loop time of 1.0916 on 1 procs for 851 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 = -384.426201365 -384.428024355 -384.428024355 Force two-norm initial, final = 0.484289 7.56447e-11 Force max component initial, final = 0.464632 1.96244e-11 Final line search alpha, max atom move = 1 1.96244e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92853 | 0.92853 | 0.92853 | 0.0 | 85.06 Neigh | 0.035526 | 0.035526 | 0.035526 | 0.0 | 3.25 Comm | 0.030341 | 0.030341 | 0.030341 | 0.0 | 2.78 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.10 Other | | 0.09597 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271153 -384.39734 -384.39734 108.87298 -27.405914 39.168105 314.85676 -384.39734 0 271200 -384.3985 -384.3985 18.784073 -4.3808553 33.074018 27.659057 -384.3985 0 271300 -384.39856 -384.39856 -0.10372814 -0.1154725 -0.020773818 -0.17493811 -384.39856 0 271400 -384.39856 -384.39856 -0.00038502507 0.0011905388 -0.0020930118 -0.00025260221 -384.39856 0 271500 -384.39856 -384.39856 -0.00063598461 0.0019904836 0.00092973681 -0.0048281743 -384.39856 0 271579 -384.39856 -384.39856 -1.2321512e-08 -1.026844e-08 1.3109555e-09 -2.8007051e-08 -384.39856 0 Loop time of 0.522616 on 1 procs for 426 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.397341457 -384.398556534 -384.398556534 Force two-norm initial, final = 0.395409 2.1358e-10 Force max component initial, final = 0.379516 4.46084e-11 Final line search alpha, max atom move = 0.5 2.23042e-11 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43781 | 0.43781 | 0.43781 | 0.0 | 83.77 Neigh | 0.022704 | 0.022704 | 0.022704 | 0.0 | 4.34 Comm | 0.015086 | 0.015086 | 0.015086 | 0.0 | 2.89 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.10 Other | | 0.04642 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271579 -384.37575 -384.37575 82.130687 -20.726019 30.107992 237.01009 -384.37575 0 271600 -384.37636 -384.37636 -3.4142658 3.4073418 -2.8975644 -10.752575 -384.37636 0 271700 -384.37645 -384.37645 0.47433026 -0.36703254 0.68881344 1.1012099 -384.37645 0 271800 -384.37645 -384.37645 0.013255312 -0.031990344 -0.11443148 0.18618776 -384.37645 0 271900 -384.37645 -384.37645 0.050538971 0.044111376 0.084695195 0.02281034 -384.37645 0 272000 -384.37645 -384.37645 0.00025938991 0.0095849388 0.0060542915 -0.014861061 -384.37645 0 272100 -384.37645 -384.37645 0.0010591447 0.0010408216 0.00097574038 0.0011608721 -384.37645 0 272200 -384.37645 -384.37645 -0.00038207921 -0.00057152016 -0.00055812979 -1.6587678e-05 -384.37645 0 272300 -384.37645 -384.37645 5.6654881e-07 5.8614858e-07 4.8980674e-07 6.2369111e-07 -384.37645 0 272330 -384.37645 -384.37645 -4.4863189e-08 -8.0280275e-08 -1.8831716e-06 1.8288623e-06 -384.37645 0 Loop time of 0.92205 on 1 procs for 751 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 = -384.375753692 -384.376448687 -384.376448687 Force two-norm initial, final = 0.297708 3.20435e-09 Force max component initial, final = 0.285741 2.27069e-09 Final line search alpha, max atom move = 1 2.27069e-09 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.786 | 0.786 | 0.786 | 0.0 | 85.24 Neigh | 0.02424 | 0.02424 | 0.02424 | 0.0 | 2.63 Comm | 0.02614 | 0.02614 | 0.02614 | 0.0 | 2.83 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.11 Other | | 0.08444 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272330 -384.36187 -384.36187 53.020953 -16.255469 19.129854 156.18847 -384.36187 0 272400 -384.36217 -384.36217 1.1765074 5.5628558 1.1131859 -3.1465194 -384.36217 0 272500 -384.36217 -384.36217 1.3324257 2.6786601 0.010058189 1.3085588 -384.36217 0 272600 -384.36217 -384.36217 0.27289353 0.30777324 0.59548909 -0.084581737 -384.36217 0 272700 -384.36217 -384.36217 0.047306731 0.063870134 -0.11943295 0.197483 -384.36217 0 272800 -384.36217 -384.36217 0.007794338 -0.016547938 0.01392782 0.026003132 -384.36217 0 272900 -384.36217 -384.36217 -0.0032244345 -0.0043092997 -0.0051398613 -0.00022414234 -384.36217 0 273000 -384.36217 -384.36217 -0.00035288142 0.00043700949 0.0005242378 -0.0020198915 -384.36217 0 273100 -384.36217 -384.36217 3.6144857e-06 2.4955221e-06 4.7991856e-06 3.5487495e-06 -384.36217 0 273200 -384.36217 -384.36217 -5.0314209e-09 -1.5025732e-08 -3.0310474e-08 3.0241943e-08 -384.36217 0 273256 -384.36217 -384.36217 -6.4527173e-09 2.8375121e-09 -2.6068284e-09 -1.9588836e-08 -384.36217 0 Loop time of 1.10974 on 1 procs for 926 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 = -384.361865651 -384.362173117 -384.362173117 Force two-norm initial, final = 0.196393 2.44861e-11 Force max component initial, final = 0.188332 2.36194e-11 Final line search alpha, max atom move = 1 2.36194e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95823 | 0.95823 | 0.95823 | 0.0 | 86.35 Neigh | 0.019622 | 0.019622 | 0.019622 | 0.0 | 1.77 Comm | 0.030569 | 0.030569 | 0.030569 | 0.0 | 2.75 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.10 Other | | 0.1001 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 37 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273256 -384.35468 -384.35468 27.661964 -5.1489886 10.062738 78.072141 -384.35468 0 273300 -384.35476 -384.35476 -0.54291447 -0.86548067 -0.44724844 -0.3160143 -384.35476 0 273400 -384.35476 -384.35476 -0.52111581 -0.90368167 -0.568489 -0.091176742 -384.35476 0 273500 -384.35476 -384.35476 -0.56974738 -0.42289591 -0.9789129 -0.30743332 -384.35476 0 273600 -384.35476 -384.35476 -0.3614091 -0.29990495 -0.76092769 -0.023394664 -384.35476 0 273700 -384.35476 -384.35476 0.01550752 0.0097034269 0.12038477 -0.083565641 -384.35476 0 273800 -384.35476 -384.35476 -0.00042374244 0.00026696453 -0.0028880677 0.0013498759 -384.35476 0 273900 -384.35476 -384.35476 4.2534795e-06 -2.3547075e-05 -2.6313152e-07 3.6570645e-05 -384.35476 0 274000 -384.35476 -384.35476 5.9468114e-07 -2.7513456e-06 3.7770892e-06 7.5829979e-07 -384.35476 0 274100 -384.35476 -384.35476 1.8760262e-08 4.1409737e-08 2.8224088e-08 -1.3353039e-08 -384.35476 0 274111 -384.35476 -384.35476 -1.0891498e-07 -1.0175749e-07 -8.5320523e-08 -1.3966692e-07 -384.35476 0 Loop time of 0.996168 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 = -384.354683408 -384.354763267 -384.354763267 Force two-norm initial, final = 0.0979979 2.3373e-10 Force max component initial, final = 0.0941493 1.68426e-10 Final line search alpha, max atom move = 1 1.68426e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86223 | 0.86223 | 0.86223 | 0.0 | 86.55 Neigh | 0.013441 | 0.013441 | 0.013441 | 0.0 | 1.35 Comm | 0.027781 | 0.027781 | 0.027781 | 0.0 | 2.79 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.10 Other | | 0.0915 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 274111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274111 -384.35486 -384.35486 -0.18790255 1.9910249 -0.30403478 -2.2506978 -384.35486 0 274200 -384.35486 -384.35486 -0.67931313 -1.1881065 -0.92082688 0.070994032 -384.35486 0 274300 -384.35486 -384.35486 0.75617586 0.31083874 0.88796273 1.0697261 -384.35486 0 274400 -384.35486 -384.35486 -0.16670262 0.11567768 -0.06496041 -0.55082513 -384.35486 0 274500 -384.35486 -384.35486 0.044940094 0.01970619 0.058080599 0.057033492 -384.35486 0 274600 -384.35486 -384.35486 -0.0021197854 -0.0011290914 -0.0030277033 -0.0022025616 -384.35486 0 274700 -384.35486 -384.35486 1.5772554e-05 -3.5165553e-06 -1.5979375e-05 6.6813592e-05 -384.35486 0 274800 -384.35486 -384.35486 7.7859185e-08 3.5314269e-07 3.205709e-07 -4.4013604e-07 -384.35486 0 274900 -384.35486 -384.35486 3.5959213e-10 -5.5043165e-09 2.711621e-09 3.8714719e-09 -384.35486 0 274990 -384.35486 -384.35486 9.1246316e-10 3.9216751e-09 -1.0820702e-09 -1.0221534e-10 -384.35486 0 Loop time of 0.994431 on 1 procs for 879 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.354856647 -384.354863866 -384.354863866 Force two-norm initial, final = 0.00780578 7.23389e-12 Force max component initial, final = 0.00278978 4.7295e-12 Final line search alpha, max atom move = 1 4.7295e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87318 | 0.87318 | 0.87318 | 0.0 | 87.81 Neigh | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.11 Comm | 0.027088 | 0.027088 | 0.027088 | 0.0 | 2.72 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.03 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.10 Other | | 0.09178 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274990 -384.36268 -384.36268 -28.797022 7.4613411 -10.752974 -83.099432 -384.36268 0 275000 -384.36274 -384.36274 -7.8305723 -19.37117 -3.1401971 -0.98034972 -384.36274 0 275100 -384.36277 -384.36277 -0.28243049 -0.087541855 0.20275091 -0.96250053 -384.36277 0 275200 -384.36277 -384.36277 0.062779443 0.031890459 0.08661907 0.0698288 -384.36277 0 275300 -384.36277 -384.36277 0.13806045 0.43648001 0.040890253 -0.063188929 -384.36277 0 275400 -384.36277 -384.36277 0.00019642512 0.0009893313 -0.00094902585 0.0005489699 -384.36277 0 275413 -384.36277 -384.36277 0.00050287727 0.0030802946 0.0028563863 -0.0044280491 -384.36277 0 Loop time of 0.507547 on 1 procs for 423 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.362677763 -384.362772233 -384.362772233 Force two-norm initial, final = 0.104559 1.00185e-05 Force max component initial, final = 0.100217 5.34028e-06 Final line search alpha, max atom move = 1 5.34028e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43911 | 0.43911 | 0.43911 | 0.0 | 86.52 Neigh | 0.0069227 | 0.0069227 | 0.0069227 | 0.0 | 1.36 Comm | 0.014025 | 0.014025 | 0.014025 | 0.0 | 2.76 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.09 Other | | 0.0469 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275413 -384.37719 -384.37719 -52.7716 17.979945 -19.567945 -156.7268 -384.37719 0 275500 -384.37786 -384.37786 -3.3884024 -3.7082784 1.3063855 -7.7633143 -384.37786 0 275600 -384.37786 -384.37786 -0.59175406 -0.28084471 -0.53028021 -0.96413727 -384.37786 0 275700 -384.37786 -384.37786 -1.4817218 -1.6106043 -2.8072148 -0.027346348 -384.37786 0 275800 -384.37787 -384.37787 1.0381258 0.95149451 1.0520972 1.1107858 -384.37787 0 275900 -384.37787 -384.37787 -0.069019289 -0.1135747 0.053858553 -0.14734172 -384.37787 0 276000 -384.37787 -384.37787 -0.12445901 -0.24010453 -0.20867238 0.075399889 -384.37787 0 276100 -384.37787 -384.37787 -0.091628531 -0.071673265 -0.021321995 -0.18189033 -384.37787 0 276200 -384.37787 -384.37787 -1.523336e-05 0.00020522861 0.00047370133 -0.00072463002 -384.37787 0 276300 -384.37787 -384.37787 -9.6312659e-09 -6.7209039e-08 3.3461029e-08 4.8542124e-09 -384.37787 0 276350 -384.37787 -384.37787 -4.4750959e-09 -5.8922445e-09 -2.4537511e-09 -5.0792922e-09 -384.37787 0 Loop time of 1.14707 on 1 procs for 937 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 = -384.377192886 -384.377866486 -384.377866486 Force two-norm initial, final = 0.197392 1.10565e-11 Force max component initial, final = 0.189 7.10443e-12 Final line search alpha, max atom move = 1 7.10443e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98836 | 0.98836 | 0.98836 | 0.0 | 86.16 Neigh | 0.020403 | 0.020403 | 0.020403 | 0.0 | 1.78 Comm | 0.031928 | 0.031928 | 0.031928 | 0.0 | 2.78 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.10 Other | | 0.105 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276350 -384.39977 -384.39977 -79.874281 21.095487 -29.847703 -230.87063 -384.39977 0 276400 -384.4008 -384.4008 -24.564624 -25.876602 -41.4184 -6.3988696 -384.4008 0 276500 -384.40083 -384.40083 -0.48694521 -0.1741512 -0.94322373 -0.34346069 -384.40083 0 276600 -384.40083 -384.40083 0.17788478 0.22932356 0.14904177 0.15528901 -384.40083 0 276624 -384.40083 -384.40083 0.0046200401 0.0012098846 0.023242719 -0.010592484 -384.40083 0 Loop time of 0.347795 on 1 procs for 274 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.399774189 -384.400831595 -384.400831595 Force two-norm initial, final = 0.290193 4.03881e-05 Force max component initial, final = 0.278381 2.80217e-05 Final line search alpha, max atom move = 1 2.80217e-05 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28483 | 0.28483 | 0.28483 | 0.0 | 81.90 Neigh | 0.021635 | 0.021635 | 0.021635 | 0.0 | 6.22 Comm | 0.010494 | 0.010494 | 0.010494 | 0.0 | 3.02 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.09 Other | | 0.03045 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276624 -384.42995 -384.42995 -105.23081 24.35502 -38.036061 -302.01138 -384.42995 0 276700 -384.43114 -384.43114 7.6454254 7.2447764 14.93303 0.75846997 -384.43114 0 276800 -384.43117 -384.43117 0.28305404 -0.012081433 1.3582681 -0.49702455 -384.43117 0 276900 -384.43117 -384.43117 0.34273354 0.161207 0.81790828 0.049085326 -384.43117 0 277000 -384.43117 -384.43117 -0.034476825 -0.097598563 0.16038766 -0.16621957 -384.43117 0 277100 -384.43117 -384.43117 0.010722229 -0.015586736 0.025505749 0.022247675 -384.43117 0 277200 -384.43117 -384.43117 0.00037325075 0.0011613898 0.0004104136 -0.00045205113 -384.43117 0 277300 -384.43117 -384.43117 3.0542317e-05 3.5753687e-05 2.9610378e-05 2.6262887e-05 -384.43117 0 277398 -384.43117 -384.43117 -6.0571862e-08 5.2301376e-08 -2.7448187e-08 -2.0656878e-07 -384.43117 0 Loop time of 0.916143 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 = -384.429950554 -384.43117083 -384.43117083 Force two-norm initial, final = 0.379015 2.60843e-10 Force max component initial, final = 0.364102 2.49055e-10 Final line search alpha, max atom move = 1 2.49055e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76155 | 0.76155 | 0.76155 | 0.0 | 83.13 Neigh | 0.045644 | 0.045644 | 0.045644 | 0.0 | 4.98 Comm | 0.027092 | 0.027092 | 0.027092 | 0.0 | 2.96 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.10 Other | | 0.08081 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 83 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277398 -384.46675 -384.46675 -126.80554 28.239799 -44.676401 -363.98003 -384.46675 0 277400 -384.46686 -384.46686 -32.711635 -46.102693 -52.390717 0.35850555 -384.46686 0 277500 -384.46854 -384.46854 -2.2281299 -7.8686106 -5.2927988 6.4770198 -384.46854 0 277600 -384.46854 -384.46854 -0.049557708 -0.33316163 0.33422165 -0.14973314 -384.46854 0 277700 -384.46854 -384.46854 0.15982615 -0.10219945 0.32331447 0.25836343 -384.46854 0 277800 -384.46854 -384.46854 0.0032852643 0.022183312 -0.018244243 0.0059167238 -384.46854 0 277900 -384.46854 -384.46854 1.7029981e-06 -8.1921104e-07 -1.5475874e-06 7.4757928e-06 -384.46854 0 277924 -384.46854 -384.46854 -1.7827888e-05 -7.9222162e-06 -2.9011895e-05 -1.6549552e-05 -384.46854 0 Loop time of 0.81908 on 1 procs for 526 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.466745328 -384.468544534 -384.468544534 Force two-norm initial, final = 0.456619 4.20689e-08 Force max component initial, final = 0.438717 3.49614e-08 Final line search alpha, max atom move = 1 3.49614e-08 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68954 | 0.68954 | 0.68954 | 0.0 | 84.18 Neigh | 0.029656 | 0.029656 | 0.029656 | 0.0 | 3.62 Comm | 0.018732 | 0.018732 | 0.018732 | 0.0 | 2.29 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.08 Other | | 0.08042 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277924 -384.50996 -384.50996 -145.18579 30.334367 -49.210938 -416.68081 -384.50996 0 278000 -384.51231 -384.51231 -1.423821 -1.6993696 -1.2572722 -1.3148213 -384.51231 0 278100 -384.51235 -384.51235 -0.38824629 -0.48179184 0.38003376 -1.0629808 -384.51235 0 278200 -384.51236 -384.51236 0.013052528 0.020791544 -0.016431369 0.034797409 -384.51236 0 278224 -384.51236 -384.51236 0.0099276832 -0.011660375 -0.02451593 0.065959355 -384.51236 0 Loop time of 0.388708 on 1 procs for 300 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.509959657 -384.512355236 -384.512355236 Force two-norm initial, final = 0.522452 0.00011209 Force max component initial, final = 0.502114 7.94931e-05 Final line search alpha, max atom move = 1 7.94931e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30007 | 0.30007 | 0.30007 | 0.0 | 77.20 Neigh | 0.042864 | 0.042864 | 0.042864 | 0.0 | 11.03 Comm | 0.01283 | 0.01283 | 0.01283 | 0.0 | 3.30 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.09 Other | | 0.03249 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278224 -384.55826 -384.55826 -157.71872 32.853499 -50.406176 -455.6035 -384.55826 0 278300 -384.56129 -384.56129 25.213303 44.380334 8.7226106 22.536964 -384.56129 0 278400 -384.56135 -384.56135 -0.14345374 -0.30097033 0.0018182731 -0.13120916 -384.56135 0 278500 -384.56135 -384.56135 0.1163956 0.14892512 0.1219407 0.078320997 -384.56135 0 278600 -384.56135 -384.56135 0.035439114 0.04561636 0.045440494 0.015260487 -384.56135 0 278700 -384.56135 -384.56135 -0.00069279804 0.01755 -0.0069843575 -0.012644036 -384.56135 0 278800 -384.56135 -384.56135 -3.0956832e-05 0.00026110198 -0.00041363301 5.9660537e-05 -384.56135 0 278900 -384.56135 -384.56135 -3.2658889e-06 -1.8947988e-06 1.1823035e-06 -9.0851714e-06 -384.56135 0 279000 -384.56135 -384.56135 1.1738878e-09 6.8891866e-09 2.9705194e-09 -6.3380427e-09 -384.56135 0 279053 -384.56135 -384.56135 -1.6025399e-09 -9.4572078e-09 1.2122561e-09 3.4373321e-09 -384.56135 0 Loop time of 0.9715 on 1 procs for 829 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.558264809 -384.56135242 -384.56135242 Force two-norm initial, final = 0.571003 1.56621e-11 Force max component initial, final = 0.548862 1.13874e-11 Final line search alpha, max atom move = 1 1.13874e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82046 | 0.82046 | 0.82046 | 0.0 | 84.45 Neigh | 0.033601 | 0.033601 | 0.033601 | 0.0 | 3.46 Comm | 0.028443 | 0.028443 | 0.028443 | 0.0 | 2.93 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.10 Other | | 0.08786 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279053 -384.61068 -384.61068 -166.17901 27.263568 -48.423061 -477.37755 -384.61068 0 279100 -384.61382 -384.61382 5.4979332 5.2535731 4.8580193 6.3822073 -384.61382 0 279200 -384.61391 -384.61391 -4.635246 -4.9520033 -9.3840607 0.43032605 -384.61391 0 279300 -384.61393 -384.61393 -0.123514 0.10930662 -0.27133256 -0.20851608 -384.61393 0 279400 -384.61393 -384.61393 -0.15733513 -0.067722098 -0.43479606 0.030512781 -384.61393 0 279500 -384.61393 -384.61393 -0.00050938773 -0.0027584826 0.021000182 -0.019769863 -384.61393 0 279600 -384.61393 -384.61393 0.0052336721 0.020790987 0.0099238541 -0.015013825 -384.61393 0 279700 -384.61393 -384.61393 0.0021239039 0.0013803759 0.0028529989 0.002138337 -384.61393 0 279800 -384.61393 -384.61393 9.3902928e-05 9.7627822e-05 9.4157861e-05 8.99231e-05 -384.61393 0 279900 -384.61393 -384.61393 5.1197631e-10 5.9821804e-10 -1.7714038e-09 2.7091147e-09 -384.61393 0 279966 -384.61393 -384.61393 1.6644489e-08 1.6821069e-08 3.7218357e-08 -4.1059583e-09 -384.61393 0 Loop time of 1.12194 on 1 procs for 913 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 = -384.610684186 -384.613931805 -384.613931805 Force two-norm initial, final = 0.597489 4.97174e-11 Force max component initial, final = 0.574921 4.48114e-11 Final line search alpha, max atom move = 1 4.48114e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94541 | 0.94541 | 0.94541 | 0.0 | 84.27 Neigh | 0.034421 | 0.034421 | 0.034421 | 0.0 | 3.07 Comm | 0.031976 | 0.031976 | 0.031976 | 0.0 | 2.85 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.09 Other | | 0.1089 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279966 -384.66427 -384.66427 -166.18328 17.785577 -41.386781 -474.94863 -384.66427 0 280000 -384.6673 -384.6673 -17.450745 -21.149635 -15.52113 -15.681471 -384.6673 0 280100 -384.66753 -384.66753 -8.2859835 -14.159277 -5.9107311 -4.7879426 -384.66753 0 280200 -384.66753 -384.66753 -0.027550621 0.24956286 0.28483775 -0.61705247 -384.66753 0 280300 -384.66753 -384.66753 -0.049133535 -0.037497206 -0.067312129 -0.042591269 -384.66753 0 280400 -384.66753 -384.66753 7.92946e-06 4.6156043e-06 1.1091181e-05 8.0815946e-06 -384.66753 0 280472 -384.66753 -384.66753 8.1769828e-10 9.5349418e-10 6.8345618e-11 1.431255e-09 -384.66753 0 Loop time of 0.729113 on 1 procs for 506 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.664268296 -384.667530679 -384.667530679 Force two-norm initial, final = 0.593519 3.06697e-12 Force max component initial, final = 0.571823 1.72354e-12 Final line search alpha, max atom move = 1 1.72354e-12 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58591 | 0.58591 | 0.58591 | 0.0 | 80.36 Neigh | 0.043147 | 0.043147 | 0.043147 | 0.0 | 5.92 Comm | 0.020319 | 0.020319 | 0.020319 | 0.0 | 2.79 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.09 Other | | 0.07897 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280472 -384.71548 -384.71548 -155.17836 5.0074249 -28.114359 -442.42814 -384.71548 0 280500 -384.71816 -384.71816 68.112172 37.508525 99.831989 66.996001 -384.71816 0 280600 -384.71834 -384.71834 -3.5629863 -4.4808113 -3.1893338 -3.0188138 -384.71834 0 280700 -384.71835 -384.71835 -0.12782822 0.15212406 -0.5990473 0.063438586 -384.71835 0 280800 -384.71835 -384.71835 0.071426043 -0.05600491 0.23716692 0.033116124 -384.71835 0 280863 -384.71835 -384.71835 0.012256318 -0.0043013021 -0.023055593 0.06412585 -384.71835 0 Loop time of 0.642633 on 1 procs for 391 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.715480112 -384.718345976 -384.718345976 Force two-norm initial, final = 0.551979 0.000106176 Force max component initial, final = 0.532515 7.71993e-05 Final line search alpha, max atom move = 1 7.71993e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53606 | 0.53606 | 0.53606 | 0.0 | 83.42 Neigh | 0.036791 | 0.036791 | 0.036791 | 0.0 | 5.73 Comm | 0.01476 | 0.01476 | 0.01476 | 0.0 | 2.30 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.07 Other | | 0.05448 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280863 -384.76033 -384.76033 -133.83473 -14.675559 -8.4899633 -378.33867 -384.76033 0 280900 -384.76232 -384.76232 9.74018 8.094859 10.262189 10.863492 -384.76232 0 281000 -384.76243 -384.76243 -0.021749645 2.5646449 0.28187019 -2.911764 -384.76243 0 281100 -384.76243 -384.76243 0.12295217 -0.50361897 -0.069177614 0.9416531 -384.76243 0 281200 -384.76243 -384.76243 0.00010549202 0.0090722162 0.0049736412 -0.013729381 -384.76243 0 281300 -384.76243 -384.76243 4.8002132e-08 -2.8858209e-07 -5.5513466e-07 9.8772315e-07 -384.76243 0 281400 -384.76243 -384.76243 -6.8049179e-08 -1.4237268e-08 -4.401493e-08 -1.4589534e-07 -384.76243 0 281461 -384.76243 -384.76243 -1.7800125e-09 3.398788e-10 -3.3831373e-09 -2.2967789e-09 -384.76243 0 Loop time of 0.776282 on 1 procs for 598 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.760329005 -384.762433343 -384.762433343 Force two-norm initial, final = 0.471747 5.11368e-12 Force max component initial, final = 0.455258 4.06996e-12 Final line search alpha, max atom move = 1 4.06996e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63677 | 0.63677 | 0.63677 | 0.0 | 82.03 Neigh | 0.032937 | 0.032937 | 0.032937 | 0.0 | 4.24 Comm | 0.021287 | 0.021287 | 0.021287 | 0.0 | 2.74 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.09 Other | | 0.08447 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281461 -384.79407 -384.79407 -99.796416 -36.572516 16.852643 -279.66938 -384.79407 0 281500 -384.79517 -384.79517 -1.7871235 -3.7505062 3.7458472 -5.3567115 -384.79517 0 281600 -384.79523 -384.79523 0.01459359 -1.5040205 2.2999901 -0.75218891 -384.79523 0 281700 -384.79523 -384.79523 -0.31207245 -0.028207208 -0.5120698 -0.39594034 -384.79523 0 281800 -384.79523 -384.79523 -0.33455187 -0.48059208 -0.32546783 -0.19759569 -384.79523 0 281900 -384.79523 -384.79523 0.018128476 0.027300272 0.0021655951 0.02491956 -384.79523 0 282000 -384.79523 -384.79523 2.9510865e-05 9.8009455e-05 -2.4050768e-05 1.457391e-05 -384.79523 0 282100 -384.79523 -384.79523 -1.105883e-07 -1.4135991e-07 -9.5001766e-08 -9.5403208e-08 -384.79523 0 282198 -384.79523 -384.79523 1.4313961e-09 6.9189523e-09 4.3663431e-09 -6.991107e-09 -384.79523 0 Loop time of 0.975851 on 1 procs for 737 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.794070235 -384.795227803 -384.795227803 Force two-norm initial, final = 0.351992 1.94592e-11 Force max component initial, final = 0.336457 8.41194e-12 Final line search alpha, max atom move = 1 8.41194e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84261 | 0.84261 | 0.84261 | 0.0 | 86.35 Neigh | 0.035588 | 0.035588 | 0.035588 | 0.0 | 3.65 Comm | 0.021245 | 0.021245 | 0.021245 | 0.0 | 2.18 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.08 Other | | 0.0755 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282198 -384.81288 -384.81288 -55.610719 -58.712157 45.568848 -153.68885 -384.81288 0 282200 -384.81291 -384.81291 -15.940069 -25.70152 -23.99207 1.873384 -384.81291 0 282300 -384.81325 -384.81325 -3.498737 -8.8106133 2.2809305 -3.9665283 -384.81325 0 282400 -384.81325 -384.81325 -0.10132485 0.2066994 -0.80144494 0.29077098 -384.81325 0 282500 -384.81325 -384.81325 -0.0064256787 -0.0050344333 0.0037345271 -0.01797713 -384.81325 0 282600 -384.81325 -384.81325 2.0157216e-05 2.0369695e-05 2.1789626e-05 1.8312327e-05 -384.81325 0 282700 -384.81325 -384.81325 2.7456377e-08 -1.4466579e-08 2.1571846e-07 -1.1888274e-07 -384.81325 0 282786 -384.81325 -384.81325 8.2549083e-09 1.552684e-08 1.2990402e-08 -3.7525174e-09 -384.81325 0 Loop time of 0.851336 on 1 procs for 588 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.812879966 -384.813248886 -384.813248886 Force two-norm initial, final = 0.21183 2.48323e-11 Force max component initial, final = 0.184868 1.86759e-11 Final line search alpha, max atom move = 1 1.86759e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67737 | 0.67737 | 0.67737 | 0.0 | 79.57 Neigh | 0.043433 | 0.043433 | 0.043433 | 0.0 | 5.10 Comm | 0.030911 | 0.030911 | 0.030911 | 0.0 | 3.63 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.08 Other | | 0.09885 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282786 -384.8161 -384.8161 -10.658222 -83.567294 73.337675 -21.745046 -384.8161 0 282800 -384.81613 -384.81613 0.43709548 -1.176804 2.1511676 0.33692275 -384.81613 0 282900 -384.81614 -384.81614 -1.5815866 -0.90289642 -2.359902 -1.4819615 -384.81614 0 283000 -384.81614 -384.81614 0.0027389277 0.0076946621 -0.014768328 0.015290449 -384.81614 0 283100 -384.81614 -384.81614 0.00048915665 0.00039687977 0.00044231208 0.0006282781 -384.81614 0 283200 -384.81614 -384.81614 -7.5861241e-06 7.2469738e-05 -9.6291135e-05 1.0630248e-06 -384.81614 0 283242 -384.81614 -384.81614 4.4877431e-08 1.2124822e-07 1.1917493e-07 -1.0579086e-07 -384.81614 0 Loop time of 0.504025 on 1 procs for 456 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.816097608 -384.816136717 -384.816136717 Force two-norm initial, final = 0.136969 1.10306e-09 Force max component initial, final = 0.100513 2.0645e-10 Final line search alpha, max atom move = 1 2.0645e-10 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4401 | 0.4401 | 0.4401 | 0.0 | 87.32 Neigh | 0.0034571 | 0.0034571 | 0.0034571 | 0.0 | 0.69 Comm | 0.013932 | 0.013932 | 0.013932 | 0.0 | 2.76 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.10 Other | | 0.04594 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 283242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283242 -384.80455 -384.80455 33.468668 -99.924587 96.420317 103.91028 -384.80455 0 283300 -384.80474 -384.80474 -0.82163404 2.4690012 -13.075265 8.1413616 -384.80474 0 283400 -384.80474 -384.80474 -0.45528112 -0.65774793 -0.25723548 -0.45085994 -384.80474 0 283500 -384.80474 -384.80474 0.00093537171 -0.0052864272 -0.00098293444 0.0090754768 -384.80474 0 283600 -384.80474 -384.80474 -2.8616995e-05 5.4509314e-05 0.000154681 -0.0002950413 -384.80474 0 283700 -384.80474 -384.80474 -3.9104189e-09 -4.3953299e-09 3.139881e-09 -1.0475808e-08 -384.80474 0 283749 -384.80474 -384.80474 -4.7757652e-09 -4.7008138e-09 -9.2749112e-09 -3.5157055e-10 -384.80474 0 Loop time of 0.561681 on 1 procs for 507 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 = -384.80454518 -384.804741563 -384.804741563 Force two-norm initial, final = 0.211784 1.3902e-11 Force max component initial, final = 0.124979 1.11541e-11 Final line search alpha, max atom move = 1 1.11541e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48324 | 0.48324 | 0.48324 | 0.0 | 86.03 Neigh | 0.013682 | 0.013682 | 0.013682 | 0.0 | 2.44 Comm | 0.015437 | 0.015437 | 0.015437 | 0.0 | 2.75 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.10 Other | | 0.04867 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283749 -384.78084 -384.78084 72.442636 -104.55077 112.85295 209.02572 -384.78084 0 283800 -384.78145 -384.78145 -3.2854761 -16.192129 0.72681808 5.6088827 -384.78145 0 283900 -384.78148 -384.78148 -0.12156561 0.1973651 -0.43204342 -0.13001849 -384.78148 0 284000 -384.78148 -384.78148 -0.57696492 0.034345612 -0.63775373 -1.1274867 -384.78148 0 284100 -384.78148 -384.78148 -0.24832018 0.00048209597 -0.5830586 -0.16238403 -384.78148 0 284200 -384.78148 -384.78148 0.020817374 0.030812533 0.010854905 0.020784685 -384.78148 0 284300 -384.78148 -384.78148 -2.5594581e-06 -4.5988796e-05 0.00014345757 -0.00010514715 -384.78148 0 284311 -384.78148 -384.78148 -2.7157097e-06 3.1717654e-05 -1.626423e-05 -2.3600553e-05 -384.78148 0 Loop time of 0.650994 on 1 procs for 562 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 = -384.780842084 -384.781478619 -384.781478619 Force two-norm initial, final = 0.31969 9.59342e-08 Force max component initial, final = 0.251419 3.81649e-08 Final line search alpha, max atom move = 1 3.81649e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55025 | 0.55025 | 0.55025 | 0.0 | 84.52 Neigh | 0.025203 | 0.025203 | 0.025203 | 0.0 | 3.87 Comm | 0.018526 | 0.018526 | 0.018526 | 0.0 | 2.85 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.09 Other | | 0.05627 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284311 -384.75496 -384.75496 83.1409 29.620784 -13.287838 233.08975 -384.75496 0 284317 -384.75536 -384.75536 38.398355 -156.84424 -89.435256 361.47456 -384.75536 0 Loop time of 0.0314181 on 1 procs for 6 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.754960382 -384.755356173 -384.755356173 Force two-norm initial, final = 0.293243 0.486707 Force max component initial, final = 0.280393 0.434972 Final line search alpha, max atom move = 5.03652e-08 2.19074e-08 Iterations, force evaluations = 6 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022497 | 0.022497 | 0.022497 | 0.0 | 71.61 Neigh | 0.0054991 | 0.0054991 | 0.0054991 | 0.0 | 17.50 Comm | 0.0011086 | 0.0011086 | 0.0011086 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.08 Other | | 0.002286 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 12 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 : 284317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284317 -384.71941 -384.71941 149.33144 -254.86836 22.586003 680.27666 -384.71941 0 284400 -384.72189 -384.72189 7.3862021 8.682465 13.766735 -0.2905934 -384.72189 0 284500 -384.722 -384.722 0.29503676 0.46469564 0.28851381 0.13190083 -384.722 0 284600 -384.722 -384.722 0.30940379 0.32704092 -0.00081619943 0.60198664 -384.722 0 284700 -384.722 -384.722 0.096057698 0.21181862 0.23981331 -0.16345884 -384.722 0 284800 -384.722 -384.722 -0.02205305 0.095935019 -0.080678938 -0.08141523 -384.722 0 284900 -384.722 -384.722 -0.032897597 0.26535759 -0.23728982 -0.12676057 -384.722 0 285000 -384.722 -384.722 -0.094598878 -0.11409782 -0.20884856 0.039149743 -384.722 0 285100 -384.722 -384.722 -0.037343067 0.0026430328 -0.029435338 -0.085236896 -384.722 0 285200 -384.722 -384.722 0.00078272808 0.008175591 -0.014010031 0.0081826247 -384.722 0 285300 -384.722 -384.722 0.0039247151 0.0053609144 -0.00014596677 0.0065591977 -384.722 0 285303 -384.722 -384.722 0.0011676621 -0.00090042644 0.00068292715 0.0037204856 -384.722 0 Loop time of 1.10827 on 1 procs for 986 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 = -384.719414331 -384.721999523 -384.721999523 Force two-norm initial, final = 0.882026 4.84449e-06 Force max component initial, final = 0.818386 4.47319e-06 Final line search alpha, max atom move = 1 4.47319e-06 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94192 | 0.94192 | 0.94192 | 0.0 | 84.99 Neigh | 0.039194 | 0.039194 | 0.039194 | 0.0 | 3.54 Comm | 0.031218 | 0.031218 | 0.031218 | 0.0 | 2.82 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.10 Other | | 0.09467 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285303 -384.68542 -384.68542 115.17825 -90.937531 105.77801 330.69427 -384.68542 0 285400 -384.68686 -384.68686 -0.35438452 1.2505925 4.6570511 -6.9707971 -384.68686 0 285500 -384.68688 -384.68688 -2.2288878 -1.9409132 -4.5904415 -0.15530872 -384.68688 0 285600 -384.68688 -384.68688 -0.27043877 -0.2285412 -0.39073638 -0.19203872 -384.68688 0 285700 -384.68688 -384.68688 -0.070825059 -0.07343831 -0.065669235 -0.073367632 -384.68688 0 285800 -384.68688 -384.68688 -0.0034643516 0.0024340128 -0.0096469517 -0.003180116 -384.68688 0 285900 -384.68688 -384.68688 0.0077874899 0.0085494323 0.006799779 0.0080132585 -384.68688 0 286000 -384.68688 -384.68688 0.00015395986 -0.0012825397 0.00066748419 0.001076935 -384.68688 0 286100 -384.68688 -384.68688 -1.6325827e-09 3.6111079e-09 -1.5057351e-08 6.5484954e-09 -384.68688 0 286161 -384.68688 -384.68688 -4.825209e-08 -8.7953151e-08 -4.1399488e-08 -1.5403631e-08 -384.68688 0 Loop time of 0.979179 on 1 procs for 858 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 = -384.685423578 -384.686883 -384.686883 Force two-norm initial, final = 0.444909 1.18605e-10 Force max component initial, final = 0.397917 1.05877e-10 Final line search alpha, max atom move = 1 1.05877e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83583 | 0.83583 | 0.83583 | 0.0 | 85.36 Neigh | 0.033593 | 0.033593 | 0.033593 | 0.0 | 3.43 Comm | 0.026929 | 0.026929 | 0.026929 | 0.0 | 2.75 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.09 Other | | 0.08178 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 67 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286161 -384.65191 -384.65191 112.07331 -80.917791 96.704504 320.43322 -384.65191 0 286200 -384.6532 -384.6532 7.8963925 9.494618 6.2719023 7.9226572 -384.6532 0 286300 -384.65325 -384.65325 1.6400671 2.9756598 0.90029022 1.0442513 -384.65325 0 286400 -384.65326 -384.65326 1.3749715 1.3187411 1.3177707 1.4884025 -384.65326 0 286500 -384.65326 -384.65326 0.3000935 0.30823365 0.28006568 0.31198118 -384.65326 0 286600 -384.65326 -384.65326 0.25744423 0.29725936 -0.0097503096 0.48482363 -384.65326 0 286700 -384.65326 -384.65326 0.1158492 0.025870066 0.17321544 0.14846211 -384.65326 0 286800 -384.65326 -384.65326 0.032864964 -0.0071424271 0.064149542 0.041587778 -384.65326 0 286848 -384.65326 -384.65326 0.018247968 0.040209526 0.011080867 0.0034535102 -384.65326 0 Loop time of 0.790201 on 1 procs for 687 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 = -384.651906797 -384.653258232 -384.653258232 Force two-norm initial, final = 0.426966 6.97122e-05 Force max component initial, final = 0.385639 4.84105e-05 Final line search alpha, max atom move = 1 4.84105e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66507 | 0.66507 | 0.66507 | 0.0 | 84.16 Neigh | 0.032481 | 0.032481 | 0.032481 | 0.0 | 4.11 Comm | 0.022751 | 0.022751 | 0.022751 | 0.0 | 2.88 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.10 Other | | 0.06897 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286848 -384.62243 -384.62243 100.46761 -67.75953 83.02746 286.13489 -384.62243 0 286900 -384.62346 -384.62346 10.634812 33.637659 25.793862 -27.527085 -384.62346 0 287000 -384.6235 -384.6235 1.6453586 -0.080484912 3.4222683 1.5942925 -384.6235 0 287100 -384.6235 -384.6235 -0.038002279 -0.022763071 -0.052035029 -0.039208735 -384.6235 0 287200 -384.6235 -384.6235 -7.8120409e-05 0.00014690526 -0.00035064831 -3.0618179e-05 -384.6235 0 287300 -384.6235 -384.6235 -9.731421e-09 -1.1188287e-08 -1.1034289e-08 -6.9716869e-09 -384.6235 0 287352 -384.6235 -384.6235 -5.8687896e-09 -9.2707089e-09 -3.4455614e-09 -4.8900987e-09 -384.6235 0 Loop time of 0.560294 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 = -384.622427386 -384.623497309 -384.623497309 Force two-norm initial, final = 0.378889 1.35357e-11 Force max component initial, final = 0.344422 1.11629e-11 Final line search alpha, max atom move = 1 1.11629e-11 Iterations, force evaluations = 504 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47624 | 0.47624 | 0.47624 | 0.0 | 85.00 Neigh | 0.017648 | 0.017648 | 0.017648 | 0.0 | 3.15 Comm | 0.01598 | 0.01598 | 0.01598 | 0.0 | 2.85 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.10 Other | | 0.04978 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19483 ave 19483 max 19483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19483 Ave neighs/atom = 167.957 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287352 -384.59849 -384.59849 82.70839 -52.945068 66.322102 234.74814 -384.59849 0 287400 -384.59919 -384.59919 4.7666504 5.4998151 7.4790003 1.3211358 -384.59919 0 287500 -384.59921 -384.59921 -3.8963356 -0.24561101 -4.1257375 -7.3176581 -384.59921 0 287600 -384.59921 -384.59921 -0.0046678653 0.0069434998 0.0048520625 -0.025799158 -384.59921 0 287692 -384.59921 -384.59921 0.00031773362 0.0036328468 -0.0028423125 0.0001626665 -384.59921 0 Loop time of 0.398579 on 1 procs for 340 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 = -384.598491808 -384.59921205 -384.59921205 Force two-norm initial, final = 0.309555 5.58991e-06 Force max component initial, final = 0.282613 4.37472e-06 Final line search alpha, max atom move = 1 4.37472e-06 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33154 | 0.33154 | 0.33154 | 0.0 | 83.18 Neigh | 0.020626 | 0.020626 | 0.020626 | 0.0 | 5.17 Comm | 0.011715 | 0.011715 | 0.011715 | 0.0 | 2.94 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.10 Other | | 0.03425 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287692 -384.5807 -384.5807 62.255086 -35.875784 48.306343 174.3347 -384.5807 0 287700 -384.58099 -384.58099 -6.9626024 -10.414179 -3.6438762 -6.8297522 -384.58099 0 287800 -384.5811 -384.5811 1.2415088 -1.4106673 9.3011151 -4.1659215 -384.5811 0 287900 -384.5811 -384.5811 -0.2587095 -0.29152234 -0.46090788 -0.023698288 -384.5811 0 288000 -384.5811 -384.5811 -0.070679532 -0.10855103 -0.088315493 -0.015172069 -384.5811 0 288026 -384.5811 -384.5811 -0.048879936 -0.054715357 -0.10076894 0.0088444894 -384.5811 0 Loop time of 0.394944 on 1 procs for 334 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 = -384.580702563 -384.581097793 -384.581097793 Force two-norm initial, final = 0.22866 0.000157233 Force max component initial, final = 0.20991 0.000121342 Final line search alpha, max atom move = 1 0.000121342 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32525 | 0.32525 | 0.32525 | 0.0 | 82.35 Neigh | 0.023817 | 0.023817 | 0.023817 | 0.0 | 6.03 Comm | 0.011855 | 0.011855 | 0.011855 | 0.0 | 3.00 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.09 Other | | 0.03356 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 288026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288026 -384.56998 -384.56998 37.847072 -20.254411 28.792162 105.00347 -384.56998 0 288100 -384.57012 -384.57012 -0.9156107 -0.044990974 -1.1971013 -1.5047399 -384.57012 0 288200 -384.57012 -384.57012 0.0019706426 -0.15865139 -0.41669867 0.581262 -384.57012 0 288300 -384.57012 -384.57012 0.0079882812 -0.02343286 -0.044164959 0.091562663 -384.57012 0 288400 -384.57012 -384.57012 -0.23904145 -0.46264777 -0.14881182 -0.10566476 -384.57012 0 288500 -384.57012 -384.57012 -0.013926118 -0.018868208 -0.010329672 -0.012580474 -384.57012 0 288600 -384.57012 -384.57012 0.0030622695 0.0067596031 0.0017632752 0.00066393024 -384.57012 0 288700 -384.57012 -384.57012 -8.5260183e-09 -2.460783e-05 3.0376621e-05 -5.794369e-06 -384.57012 0 288800 -384.57012 -384.57012 -1.2938402e-07 -8.5344037e-08 -1.6185507e-07 -1.4095296e-07 -384.57012 0 288900 -384.57012 -384.57012 -1.990816e-09 2.5175489e-09 -9.3018215e-09 8.1182464e-10 -384.57012 0 288930 -384.57012 -384.57012 7.2638063e-10 -1.1972048e-09 7.1546098e-10 2.6608857e-09 -384.57012 0 Loop time of 1.00133 on 1 procs for 904 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 = -384.569977047 -384.570124377 -384.570124377 Force two-norm initial, final = 0.137394 3.78168e-12 Force max component initial, final = 0.126444 3.20411e-12 Final line search alpha, max atom move = 1 3.20411e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85627 | 0.85627 | 0.85627 | 0.0 | 85.51 Neigh | 0.016901 | 0.016901 | 0.016901 | 0.0 | 1.69 Comm | 0.025818 | 0.025818 | 0.025818 | 0.0 | 2.58 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.09 Other | | 0.1013 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288930 -384.56659 -384.56659 12.357109 -4.0118656 9.9543664 31.128826 -384.56659 0 289000 -384.56661 -384.56661 2.1441738 2.9409519 1.5422269 1.9493428 -384.56661 0 289100 -384.56661 -384.56661 0.47619194 0.70189045 0.38022734 0.34645803 -384.56661 0 289200 -384.56661 -384.56661 -0.0026512073 0.0040530742 -0.00021015038 -0.011796546 -384.56661 0 289300 -384.56661 -384.56661 1.0216988e-05 -6.2156497e-05 4.8207827e-05 4.4599633e-05 -384.56661 0 289400 -384.56661 -384.56661 -5.0838531e-08 -6.0805767e-08 -8.302002e-08 -8.6898044e-09 -384.56661 0 289474 -384.56661 -384.56661 -2.2607959e-08 -3.3825798e-08 -4.2936052e-09 -2.9704475e-08 -384.56661 0 Loop time of 0.599805 on 1 procs for 544 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.566593221 -384.566611727 -384.566611727 Force two-norm initial, final = 0.0413617 5.51393e-11 Force max component initial, final = 0.0374875 4.07367e-11 Final line search alpha, max atom move = 1 4.07367e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52441 | 0.52441 | 0.52441 | 0.0 | 87.43 Neigh | 0.0043983 | 0.0043983 | 0.0043983 | 0.0 | 0.73 Comm | 0.016479 | 0.016479 | 0.016479 | 0.0 | 2.75 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.11 Other | | 0.05379 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289474 -384.57129 -384.57129 -15.963301 6.4151848 -12.362567 -41.94252 -384.57129 0 289500 -384.57132 -384.57132 -2.1034853 1.0768735 -3.9750489 -3.4122804 -384.57132 0 289600 -384.57132 -384.57132 0.095595432 -0.454051 0.61800324 0.12283405 -384.57132 0 289700 -384.57132 -384.57132 -0.048245373 -0.57276039 0.12509604 0.30292823 -384.57132 0 289800 -384.57132 -384.57132 0.63117837 0.29356479 0.861467 0.73850331 -384.57132 0 289900 -384.57132 -384.57132 0.0037560188 0.003996671 0.0037826455 0.0034887399 -384.57132 0 290000 -384.57132 -384.57132 -2.2848342e-06 1.5487752e-06 -3.406746e-07 -8.0626033e-06 -384.57132 0 290100 -384.57132 -384.57132 -2.6929397e-09 -5.80066e-08 9.4360297e-09 4.0491752e-08 -384.57132 0 290188 -384.57132 -384.57132 -1.5694544e-08 -1.6060148e-08 -2.0233265e-08 -1.0790218e-08 -384.57132 0 Loop time of 0.786371 on 1 procs for 714 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 = -384.571291558 -384.571320005 -384.571320005 Force two-norm initial, final = 0.0551205 3.57258e-11 Force max component initial, final = 0.0505111 2.43663e-11 Final line search alpha, max atom move = 1 2.43663e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68395 | 0.68395 | 0.68395 | 0.0 | 86.98 Neigh | 0.0099387 | 0.0099387 | 0.0099387 | 0.0 | 1.26 Comm | 0.02157 | 0.02157 | 0.02157 | 0.0 | 2.74 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.09 Other | | 0.07002 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290188 -384.5829 -384.5829 -39.124177 23.488491 -30.073155 -110.78787 -384.5829 0 290200 -384.58303 -384.58303 -12.601446 -2.8727024 -3.1985673 -31.733068 -384.58303 0 290300 -384.58307 -384.58307 -0.12722274 -0.18896575 0.069773812 -0.26247628 -384.58307 0 290400 -384.58307 -384.58307 -0.32309611 -0.44799327 -0.30441271 -0.21688234 -384.58307 0 290500 -384.58307 -384.58307 -0.2703282 -0.093086768 -0.70526305 -0.012634793 -384.58307 0 290600 -384.58307 -384.58307 0.019853881 0.10052686 0.022665085 -0.063630301 -384.58307 0 290700 -384.58307 -384.58307 -1.5906862e-05 0.00011763989 -2.7402102e-05 -0.00013795837 -384.58307 0 290800 -384.58307 -384.58307 3.4188595e-06 3.7062279e-06 7.1741722e-07 5.8329333e-06 -384.58307 0 290900 -384.58307 -384.58307 -8.2534721e-08 -7.8700811e-08 -8.5919601e-08 -8.2983751e-08 -384.58307 0 290991 -384.58307 -384.58307 -2.0820311e-10 -9.9351422e-10 -1.0849767e-10 4.7740256e-10 -384.58307 0 Loop time of 0.87378 on 1 procs for 803 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 = -384.582901968 -384.583071389 -384.583071389 Force two-norm initial, final = 0.145348 2.74967e-12 Force max component initial, final = 0.133417 1.1963e-12 Final line search alpha, max atom move = 1 1.1963e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75375 | 0.75375 | 0.75375 | 0.0 | 86.26 Neigh | 0.016905 | 0.016905 | 0.016905 | 0.0 | 1.93 Comm | 0.024275 | 0.024275 | 0.024275 | 0.0 | 2.78 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.10 Other | | 0.07781 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 290991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290991 -384.60143 -384.60143 -61.745888 37.909215 -48.1239 -175.02298 -384.60143 0 291000 -384.60173 -384.60173 4.5874276 -16.381195 38.674999 -8.5315217 -384.60173 0 291100 -384.60185 -384.60185 -0.43779013 -0.51297538 -0.41980554 -0.38058949 -384.60185 0 291200 -384.60185 -384.60185 -0.0019448752 -0.24011662 0.10186239 0.13241961 -384.60185 0 291252 -384.60185 -384.60185 -0.0070490221 -0.003020727 -0.014376432 -0.0037499072 -384.60185 0 Loop time of 0.286959 on 1 procs for 261 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 = -384.60142578 -384.601847109 -384.601847109 Force two-norm initial, final = 0.229917 1.94912e-05 Force max component initial, final = 0.210759 1.73104e-05 Final line search alpha, max atom move = 1 1.73104e-05 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23613 | 0.23613 | 0.23613 | 0.0 | 82.29 Neigh | 0.017983 | 0.017983 | 0.017983 | 0.0 | 6.27 Comm | 0.0085232 | 0.0085232 | 0.0085232 | 0.0 | 2.97 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.09 Other | | 0.02399 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291252 -384.62592 -384.62592 -80.069958 53.605679 -64.854178 -228.96137 -384.62592 0 291300 -384.62696 -384.62696 6.0695158 -4.5973131 12.346384 10.459476 -384.62696 0 291400 -384.62699 -384.62699 -1.1472811 -1.8740491 0.50954686 -2.0773409 -384.62699 0 291500 -384.627 -384.627 0.021751797 0.14971056 -0.047946942 -0.036508223 -384.627 0 291600 -384.627 -384.627 -0.00035275828 -0.0088760604 0.012401742 -0.004583956 -384.627 0 291700 -384.627 -384.627 -9.5340195e-08 5.511238e-08 -2.4677876e-07 -9.4354206e-08 -384.627 0 291800 -384.627 -384.627 -5.2220218e-09 -9.9296022e-09 -3.6978325e-09 -2.0386307e-09 -384.627 0 291801 -384.627 -384.627 5.7052078e-09 -1.9428749e-09 7.1643728e-09 1.1894125e-08 -384.627 0 Loop time of 0.795035 on 1 procs for 549 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.625917525 -384.62699521 -384.62699521 Force two-norm initial, final = 0.302478 1.81555e-11 Force max component initial, final = 0.27568 1.43224e-11 Final line search alpha, max atom move = 1 1.43224e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61841 | 0.61841 | 0.61841 | 0.0 | 77.78 Neigh | 0.024004 | 0.024004 | 0.024004 | 0.0 | 3.02 Comm | 0.033525 | 0.033525 | 0.033525 | 0.0 | 4.22 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.07 Other | | 0.1184 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291801 -384.65606 -384.65606 -95.588285 66.15712 -79.48285 -273.43913 -384.65606 0 291900 -384.6571 -384.6571 -1.4639089 -0.31131021 1.3632526 -5.4436692 -384.6571 0 292000 -384.65712 -384.65712 -0.14024837 -0.11563263 -0.22215303 -0.082959458 -384.65712 0 292100 -384.65712 -384.65712 0.0035326658 0.003001547 0.0067907067 0.00080574373 -384.65712 0 292200 -384.65712 -384.65712 0.00019905333 0.0015553714 0.0012508404 -0.0022090518 -384.65712 0 292300 -384.65712 -384.65712 8.6172876e-08 4.2960498e-08 1.1797575e-07 9.7582384e-08 -384.65712 0 292355 -384.65712 -384.65712 -5.8173036e-08 -6.9192761e-08 -6.2086836e-08 -4.323951e-08 -384.65712 0 Loop time of 0.629207 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 = -384.656059316 -384.657120199 -384.657120199 Force two-norm initial, final = 0.362466 1.4443e-10 Force max component initial, final = 0.329187 8.32715e-11 Final line search alpha, max atom move = 1 8.32715e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51873 | 0.51873 | 0.51873 | 0.0 | 82.44 Neigh | 0.037513 | 0.037513 | 0.037513 | 0.0 | 5.96 Comm | 0.018705 | 0.018705 | 0.018705 | 0.0 | 2.97 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.10 Other | | 0.05353 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292355 -384.6899 -384.6899 -106.5799 76.396403 -92.585715 -303.55038 -384.6899 0 292400 -384.69115 -384.69115 -2.8961771 -1.157346 -3.5571606 -3.9740248 -384.69115 0 292500 -384.69122 -384.69122 0.80774852 -0.036547879 2.4812118 -0.021418348 -384.69122 0 292600 -384.69122 -384.69122 0.85794849 1.3322722 0.29597498 0.94559827 -384.69122 0 292700 -384.69122 -384.69122 0.38480611 -0.15982281 1.1477277 0.16651344 -384.69122 0 292800 -384.69122 -384.69122 -0.03064309 -0.21748859 0.21936525 -0.093805926 -384.69122 0 292900 -384.69122 -384.69122 -0.00051396256 0.014152669 -0.014760364 -0.00093419241 -384.69122 0 292929 -384.69122 -384.69122 -1.1533771e-05 -0.0013377282 0.0011689468 0.00013418008 -384.69122 0 Loop time of 0.669613 on 1 procs for 574 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 = -384.689904348 -384.691222417 -384.691222417 Force two-norm initial, final = 0.404555 2.25914e-06 Force max component initial, final = 0.365378 1.60956e-06 Final line search alpha, max atom move = 1 1.60956e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55749 | 0.55749 | 0.55749 | 0.0 | 83.26 Neigh | 0.036134 | 0.036134 | 0.036134 | 0.0 | 5.40 Comm | 0.019425 | 0.019425 | 0.019425 | 0.0 | 2.90 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.09 Other | | 0.05581 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292929 -384.72539 -384.72539 -109.56717 82.901479 -100.25566 -311.34734 -384.72539 0 293000 -384.72677 -384.72677 -7.6610999 -13.433651 2.7497104 -12.299359 -384.72677 0 293100 -384.72679 -384.72679 0.83398812 0.59255363 -0.18262907 2.0920398 -384.72679 0 293200 -384.72679 -384.72679 -0.2297188 -0.31384004 0.42320583 -0.7985222 -384.72679 0 293300 -384.72679 -384.72679 -0.009335404 -0.0074066987 -0.013629237 -0.0069702766 -384.72679 0 293400 -384.72679 -384.72679 -0.034234972 -0.027854638 -0.055287414 -0.019562862 -384.72679 0 293500 -384.72679 -384.72679 -0.035578163 -0.05500602 -0.0095272092 -0.042201259 -384.72679 0 293600 -384.72679 -384.72679 -0.035556158 -0.013223218 -0.052166403 -0.041278854 -384.72679 0 293700 -384.72679 -384.72679 0.00020386501 0.010292218 0.0013256344 -0.011006258 -384.72679 0 293800 -384.72679 -384.72679 1.0506641e-07 1.9001985e-06 -1.2360145e-06 -3.489847e-07 -384.72679 0 293875 -384.72679 -384.72679 -1.3744802e-08 -1.2570593e-08 -1.3417854e-08 -1.5245961e-08 -384.72679 0 Loop time of 1.39295 on 1 procs for 946 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.725394794 -384.726793942 -384.726793942 Force two-norm initial, final = 0.418029 3.25209e-11 Force max component initial, final = 0.374697 1.83507e-11 Final line search alpha, max atom move = 1 1.83507e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2034 | 1.2034 | 1.2034 | 0.0 | 86.39 Neigh | 0.041658 | 0.041658 | 0.041658 | 0.0 | 2.99 Comm | 0.045377 | 0.045377 | 0.045377 | 0.0 | 3.26 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.07 Other | | 0.1014 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293875 -384.75854 -384.75854 -99.706932 88.367984 -101.00335 -286.48543 -384.75854 0 293900 -384.75962 -384.75962 2.7856435 3.3416454 -4.9747744 9.9900596 -384.75962 0 294000 -384.75975 -384.75975 -0.12740297 -0.36084334 -0.058875277 0.037509714 -384.75975 0 294100 -384.75975 -384.75975 0.19481433 0.23069713 0.18161004 0.17213582 -384.75975 0 294200 -384.75975 -384.75975 0.039721685 0.065632837 0.0024535792 0.05107864 -384.75975 0 294300 -384.75975 -384.75975 -0.00046127081 -0.0038305961 0.00012214878 0.0023246349 -384.75975 0 294400 -384.75975 -384.75975 0.0090947435 0.0078375933 0.011792564 0.0076540733 -384.75975 0 294500 -384.75975 -384.75975 -0.00064844298 -0.00040411565 -0.0008731331 -0.0006680802 -384.75975 0 294600 -384.75975 -384.75975 2.1683033e-05 4.7226497e-05 5.4976895e-06 1.2324914e-05 -384.75975 0 294653 -384.75975 -384.75975 4.4973086e-09 2.8991523e-09 7.4759776e-09 3.1167958e-09 -384.75975 0 Loop time of 0.93133 on 1 procs for 778 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.758537795 -384.759751833 -384.759751833 Force two-norm initial, final = 0.391779 4.21416e-11 Force max component initial, final = 0.344715 8.99521e-12 Final line search alpha, max atom move = 0.5 4.4976e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78716 | 0.78716 | 0.78716 | 0.0 | 84.52 Neigh | 0.034308 | 0.034308 | 0.034308 | 0.0 | 3.68 Comm | 0.026659 | 0.026659 | 0.026659 | 0.0 | 2.86 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.10 Other | | 0.08213 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294653 -384.78557 -384.78557 -79.568641 87.949024 -96.051988 -230.60296 -384.78557 0 294700 -384.78634 -384.78634 -10.236526 -2.8579554 -18.644576 -9.2070464 -384.78634 0 294800 -384.78637 -384.78637 2.7326521 0.66337945 4.7901001 2.7444766 -384.78637 0 294900 -384.78637 -384.78637 0.08355632 0.028211749 -0.017507624 0.23996483 -384.78637 0 295000 -384.78637 -384.78637 0.072931653 0.055093476 0.055960854 0.10774063 -384.78637 0 295100 -384.78637 -384.78637 0.12691733 0.14045251 0.12191844 0.11838105 -384.78637 0 295200 -384.78637 -384.78637 -0.000325334 -0.0002872828 0.00093316957 -0.0016218888 -384.78637 0 295300 -384.78637 -384.78637 -4.0419106e-05 -4.0656708e-05 -8.4674013e-05 4.0734036e-06 -384.78637 0 295400 -384.78637 -384.78637 -3.916231e-08 -8.0659055e-08 -7.5463341e-08 3.8635466e-08 -384.78637 0 295500 -384.78637 -384.78637 -1.4362207e-09 -2.084995e-08 1.0324757e-08 6.2165307e-09 -384.78637 0 295555 -384.78637 -384.78637 -9.2137656e-11 1.0385416e-09 -5.8885272e-10 -7.2610182e-10 -384.78637 0 Loop time of 1.09772 on 1 procs for 902 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.785568506 -384.786374742 -384.786374742 Force two-norm initial, final = 0.32745 2.23533e-12 Force max component initial, final = 0.27743 1.24895e-12 Final line search alpha, max atom move = 1 1.24895e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93493 | 0.93493 | 0.93493 | 0.0 | 85.17 Neigh | 0.030935 | 0.030935 | 0.030935 | 0.0 | 2.82 Comm | 0.031264 | 0.031264 | 0.031264 | 0.0 | 2.85 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.10 Other | | 0.09933 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295555 -384.80167 -384.80167 -45.591627 84.44357 -81.754898 -139.46355 -384.80167 0 295600 -384.80198 -384.80198 -1.7206916 -3.6680708 -2.3398163 0.84581221 -384.80198 0 295700 -384.80199 -384.80199 -0.15331422 -0.22332892 -0.39969385 0.1630801 -384.80199 0 295800 -384.80199 -384.80199 -0.20840856 -0.083972498 -0.46324522 -0.078007973 -384.80199 0 295900 -384.80199 -384.80199 -0.053636102 0.01271139 0.013737849 -0.18735754 -384.80199 0 296000 -384.80199 -384.80199 -0.0050503227 -0.0080794102 -0.013063159 0.0059916012 -384.80199 0 296100 -384.80199 -384.80199 -3.2981956e-07 -3.2090701e-06 6.1691655e-06 -3.9495541e-06 -384.80199 0 296200 -384.80199 -384.80199 6.8484865e-08 -3.4122477e-07 4.9894732e-07 4.7732046e-08 -384.80199 0 296209 -384.80199 -384.80199 3.9394588e-09 1.4898893e-08 1.0614316e-08 -1.3694832e-08 -384.80199 0 Loop time of 0.802579 on 1 procs for 654 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.80167414 -384.801991722 -384.801991722 Force two-norm initial, final = 0.224362 5.05604e-11 Force max component initial, final = 0.167763 1.79169e-11 Final line search alpha, max atom move = 1 1.79169e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68381 | 0.68381 | 0.68381 | 0.0 | 85.20 Neigh | 0.02265 | 0.02265 | 0.02265 | 0.0 | 2.82 Comm | 0.022781 | 0.022781 | 0.022781 | 0.0 | 2.84 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.10 Other | | 0.07241 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296209 -384.8047 -384.8047 -7.7283816 63.899429 -64.595028 -22.489545 -384.8047 0 296300 -384.80474 -384.80474 -0.064853481 -0.39639719 -0.065256235 0.26709298 -384.80474 0 296400 -384.80474 -384.80474 0.14981511 -0.16679252 0.24015439 0.37608346 -384.80474 0 296500 -384.80474 -384.80474 0.29297337 0.029229907 0.44750233 0.40218788 -384.80474 0 296600 -384.80474 -384.80474 -0.08668283 -0.17743015 0.054984237 -0.13760258 -384.80474 0 296700 -384.80474 -384.80474 -0.17590044 -0.3924302 -0.062793487 -0.072477625 -384.80474 0 296767 -384.80474 -384.80474 0.012408126 0.017740777 0.00099781466 0.018485785 -384.80474 0 Loop time of 0.650858 on 1 procs for 558 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.804700938 -384.804737235 -384.804737235 Force two-norm initial, final = 0.113473 6.01645e-05 Force max component initial, final = 0.0776973 2.22357e-05 Final line search alpha, max atom move = 1 2.22357e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56713 | 0.56713 | 0.56713 | 0.0 | 87.14 Neigh | 0.0046883 | 0.0046883 | 0.0046883 | 0.0 | 0.72 Comm | 0.018035 | 0.018035 | 0.018035 | 0.0 | 2.77 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.10 Other | | 0.06025 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296767 -384.7912 -384.7912 42.218494 45.679872 -36.381906 117.35752 -384.7912 0 296800 -384.7914 -384.7914 8.1847421 4.2481288 17.544804 2.7612938 -384.7914 0 296900 -384.79142 -384.79142 -0.6014123 -0.50269135 -0.52515559 -0.77638995 -384.79142 0 297000 -384.79142 -384.79142 -0.11037273 -0.19088408 0.014391762 -0.15462587 -384.79142 0 297100 -384.79142 -384.79142 -0.086365281 -0.0075519092 -0.19405707 -0.057486861 -384.79142 0 297200 -384.79142 -384.79142 -0.012318959 -0.018996706 0.02540552 -0.043365691 -384.79142 0 297300 -384.79142 -384.79142 -7.3364822e-05 -0.00091141827 -0.00031295792 0.0010042817 -384.79142 0 297400 -384.79142 -384.79142 6.9562364e-06 4.5897707e-06 1.076427e-05 5.5146681e-06 -384.79142 0 297500 -384.79142 -384.79142 2.4526701e-10 1.1868338e-09 4.436596e-10 -8.9469242e-10 -384.79142 0 297522 -384.79142 -384.79142 2.8261746e-09 2.2568208e-09 1.696239e-09 4.5254641e-09 -384.79142 0 Loop time of 0.90553 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 = -384.791201148 -384.791419066 -384.791419066 Force two-norm initial, final = 0.162862 9.85959e-12 Force max component initial, final = 0.14116 5.443e-12 Final line search alpha, max atom move = 1 5.443e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77632 | 0.77632 | 0.77632 | 0.0 | 85.73 Neigh | 0.020871 | 0.020871 | 0.020871 | 0.0 | 2.30 Comm | 0.02544 | 0.02544 | 0.02544 | 0.0 | 2.81 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.10 Other | | 0.08177 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297522 -384.76214 -384.76214 90.589361 24.20577 -8.5632895 256.1256 -384.76214 0 297600 -384.76302 -384.76302 3.2693217 3.796156 3.0384652 2.973344 -384.76302 0 297700 -384.76304 -384.76304 0.10978252 0.061179768 0.061527535 0.20664026 -384.76304 0 297800 -384.76304 -384.76304 0.14740551 0.18759612 -0.033767353 0.28838775 -384.76304 0 297900 -384.76304 -384.76304 -0.091056164 -0.8384737 0.010311972 0.55499323 -384.76304 0 298000 -384.76304 -384.76304 0.0027657568 -0.029009689 0.061197708 -0.023890749 -384.76304 0 298100 -384.76304 -384.76304 0.00022857992 0.00010502497 0.00026272711 0.00031798769 -384.76304 0 298200 -384.76304 -384.76304 -6.7635416e-06 -5.274569e-06 -7.7032125e-06 -7.3128433e-06 -384.76304 0 298300 -384.76304 -384.76304 9.6341459e-08 2.2785064e-07 -1.3911153e-07 2.0028527e-07 -384.76304 0 298314 -384.76304 -384.76304 -1.6284215e-09 -1.2719821e-09 -4.6645822e-09 1.0512997e-09 -384.76304 0 Loop time of 1.14951 on 1 procs for 792 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.762137837 -384.763043089 -384.763043089 Force two-norm initial, final = 0.320921 1.03677e-11 Force max component initial, final = 0.308092 5.61202e-12 Final line search alpha, max atom move = 1 5.61202e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93879 | 0.93879 | 0.93879 | 0.0 | 81.67 Neigh | 0.078192 | 0.078192 | 0.078192 | 0.0 | 6.80 Comm | 0.047087 | 0.047087 | 0.047087 | 0.0 | 4.10 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.08 Other | | 0.08439 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 77 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298314 -384.72127 -384.72127 129.44936 1.1002089 16.078005 371.16988 -384.72127 0 298400 -384.7231 -384.7231 -1.4497904 -2.1158336 -1.959735 -0.27380268 -384.7231 0 298500 -384.72311 -384.72311 -0.22330366 -2.6329049 2.5682261 -0.60523219 -384.72311 0 298600 -384.72311 -384.72311 -0.15721226 -0.40684114 0.057489957 -0.12228561 -384.72311 0 298700 -384.72311 -384.72311 -0.050751378 -0.1406112 0.028518398 -0.040161338 -384.72311 0 298800 -384.72311 -384.72311 -0.001661363 -0.0018230866 -0.0017720114 -0.0013889911 -384.72311 0 298900 -384.72311 -384.72311 9.3623953e-08 3.3654052e-07 -3.5389179e-07 2.9822314e-07 -384.72311 0 298959 -384.72311 -384.72311 -3.9700599e-09 -3.9632923e-09 -3.903584e-09 -4.0433034e-09 -384.72311 0 Loop time of 1.00083 on 1 procs for 645 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.72126605 -384.723111642 -384.723111642 Force two-norm initial, final = 0.463143 1.25779e-11 Force max component initial, final = 0.446537 4.86343e-12 Final line search alpha, max atom move = 1 4.86343e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83511 | 0.83511 | 0.83511 | 0.0 | 83.44 Neigh | 0.058172 | 0.058172 | 0.058172 | 0.0 | 5.81 Comm | 0.035092 | 0.035092 | 0.035092 | 0.0 | 3.51 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.07 Other | | 0.07163 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 73 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298959 -384.67275 -384.67275 157.9969 -17.790614 36.910668 454.87065 -384.67275 0 299000 -384.67532 -384.67532 92.399988 84.669212 129.15592 63.37483 -384.67532 0 299100 -384.67544 -384.67544 0.26034769 -0.061768482 -0.024127063 0.86693863 -384.67544 0 299200 -384.67544 -384.67544 -0.038249111 0.12158178 -0.033595106 -0.202734 -384.67544 0 299300 -384.67544 -384.67544 0.01841121 0.0016307055 0.14873857 -0.095135649 -384.67544 0 299400 -384.67544 -384.67544 2.0020777e-05 -4.4992688e-06 -3.3007485e-05 9.7569084e-05 -384.67544 0 299447 -384.67544 -384.67544 -2.2823174e-06 6.3300463e-05 -3.9524575e-05 -3.0622841e-05 -384.67544 0 Loop time of 0.503608 on 1 procs for 488 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.672747408 -384.675439786 -384.675439786 Force two-norm initial, final = 0.568888 9.78799e-08 Force max component initial, final = 0.547338 7.62031e-08 Final line search alpha, max atom move = 1 7.62031e-08 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42026 | 0.42026 | 0.42026 | 0.0 | 83.45 Neigh | 0.027228 | 0.027228 | 0.027228 | 0.0 | 5.41 Comm | 0.014673 | 0.014673 | 0.014673 | 0.0 | 2.91 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.09 Other | | 0.04088 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 61 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299447 -384.62118 -384.62118 173.11378 -31.380411 51.007041 499.71472 -384.62118 0 299500 -384.62425 -384.62425 4.6183295 3.5353515 2.2024163 8.1172206 -384.62425 0 299600 -384.62434 -384.62434 -0.59983743 -0.70278792 -4.6534373 3.5567129 -384.62434 0 299700 -384.62436 -384.62436 0.36341694 -0.068410033 2.0117432 -0.85308239 -384.62436 0 299800 -384.62436 -384.62436 0.14179669 1.4577239 -0.45168007 -0.58065372 -384.62436 0 299900 -384.62436 -384.62436 -0.0036829375 0.011771808 -0.010198496 -0.012622125 -384.62436 0 300000 -384.62436 -384.62436 -0.0027427726 0.014587942 -0.043391784 0.020575524 -384.62436 0 300100 -384.62436 -384.62436 -0.0022194897 0.0086858287 -0.0077839735 -0.0075603244 -384.62436 0 300200 -384.62436 -384.62436 5.264502e-05 5.1858915e-05 3.8533493e-05 6.7542653e-05 -384.62436 0 300297 -384.62436 -384.62436 -5.8523164e-07 -5.4315599e-07 -6.0388765e-07 -6.086513e-07 -384.62436 0 Loop time of 0.93642 on 1 procs for 850 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.621184496 -384.624359019 -384.624359019 Force two-norm initial, final = 0.626427 1.29929e-09 Force max component initial, final = 0.601442 7.3241e-10 Final line search alpha, max atom move = 1 7.3241e-10 Iterations, force evaluations = 850 1699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8066 | 0.8066 | 0.8066 | 0.0 | 86.14 Neigh | 0.037235 | 0.037235 | 0.037235 | 0.0 | 3.98 Comm | 0.024004 | 0.024004 | 0.024004 | 0.0 | 2.56 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.08 Other | | 0.06765 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 91 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300297 -384.57074 -384.57074 174.20286 -42.478584 57.841406 507.24576 -384.57074 0 300300 -384.57101 -384.57101 175.18867 151.24749 137.69917 236.61936 -384.57101 0 300327 -384.57376 -384.57376 72.922432 -20.462201 130.23038 108.99911 -384.57376 0 Loop time of 0.090575 on 1 procs for 30 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.570741249 -384.573756661 -384.573756661 Force two-norm initial, final = 0.637173 0.206283 Force max component initial, final = 0.610673 0.156832 Final line search alpha, max atom move = 1.91132e-07 2.99756e-08 Iterations, force evaluations = 30 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051967 | 0.051967 | 0.051967 | 0.0 | 57.37 Neigh | 0.015005 | 0.015005 | 0.015005 | 0.0 | 16.57 Comm | 0.0025077 | 0.0025077 | 0.0025077 | 0.0 | 2.77 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.05 Other | | 0.02103 | | | 23.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 300327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300327 -384.52289 -384.52289 241.02603 -65.297402 190.09321 598.28229 -384.52289 0 300400 -384.52652 -384.52652 8.8792319 13.36411 6.6472834 6.6263025 -384.52652 0 300500 -384.52675 -384.52675 -1.8246022 -1.2305938 -0.45791357 -3.7852992 -384.52675 0 300600 -384.52675 -384.52675 0.79017428 0.75975376 0.87575963 0.73500945 -384.52675 0 300700 -384.52675 -384.52675 0.63229673 -0.05002659 0.47007733 1.4768395 -384.52675 0 300800 -384.52675 -384.52675 -0.018436846 -0.055774944 -0.0053768539 0.0058412586 -384.52675 0 300900 -384.52675 -384.52675 -0.00010678054 -0.00014630877 -0.00016805608 -5.9767596e-06 -384.52675 0 301000 -384.52675 -384.52675 -4.7326252e-05 -1.5883455e-05 -0.00011640208 -9.6932237e-06 -384.52675 0 301100 -384.52675 -384.52675 1.3025081e-08 4.8186114e-08 -1.4786427e-08 5.6755552e-09 -384.52675 0 301200 -384.52675 -384.52675 -8.3424938e-09 -2.0299986e-08 -8.9288943e-09 4.2013988e-09 -384.52675 0 301213 -384.52675 -384.52675 9.5053425e-10 7.0896013e-10 1.1212036e-09 1.021439e-09 -384.52675 0 Loop time of 0.923794 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 = -384.522891766 -384.526751811 -384.526751811 Force two-norm initial, final = 0.776849 2.73408e-12 Force max component initial, final = 0.720404 1.3503e-12 Final line search alpha, max atom move = 1 1.3503e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77438 | 0.77438 | 0.77438 | 0.0 | 83.83 Neigh | 0.045671 | 0.045671 | 0.045671 | 0.0 | 4.94 Comm | 0.026748 | 0.026748 | 0.026748 | 0.0 | 2.90 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.09 Other | | 0.07597 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 110 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301213 -384.48226 -384.48226 150.63835 -42.363575 56.202647 438.07599 -384.48226 0 301265 -384.48452 -384.48452 -140.87844 -165.29328 -131.387 -125.95506 -384.48452 0 Loop time of 0.0897 on 1 procs for 52 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 = -384.48225795 -384.484516124 -384.484516124 Force two-norm initial, final = 0.551383 0.296315 Force max component initial, final = 0.527699 0.199211 Final line search alpha, max atom move = 8.34672e-08 1.66276e-08 Iterations, force evaluations = 52 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060614 | 0.060614 | 0.060614 | 0.0 | 67.57 Neigh | 0.019879 | 0.019879 | 0.019879 | 0.0 | 22.16 Comm | 0.0033402 | 0.0033402 | 0.0033402 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.07 Other | | 0.005804 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 45 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301265 -384.44634 -384.44634 -9.149566 -202.18947 -80.817935 255.55871 -384.44634 0 301300 -384.44819 -384.44819 -55.929779 -55.917623 -41.878556 -69.993158 -384.44819 0 301400 -384.44844 -384.44844 -2.3411316 0.84264293 -10.455041 2.589003 -384.44844 0 301500 -384.44846 -384.44846 -0.093297155 0.15216873 -0.80368319 0.37162299 -384.44846 0 301600 -384.44846 -384.44846 -0.13659164 0.26708197 0.032657507 -0.70951441 -384.44846 0 301700 -384.44846 -384.44846 -0.0061375071 -0.039839418 0.015049298 0.0063775989 -384.44846 0 301800 -384.44846 -384.44846 -0.0078516853 -0.012755051 -0.010807487 7.4816141e-06 -384.44846 0 301898 -384.44846 -384.44846 -0.00014848949 -0.00063838776 -0.00036202978 0.00055494906 -384.44846 0 Loop time of 0.744344 on 1 procs for 633 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.446342237 -384.448456705 -384.448456705 Force two-norm initial, final = 0.42089 1.11953e-06 Force max component initial, final = 0.307979 7.69558e-07 Final line search alpha, max atom move = 1 7.69558e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62166 | 0.62166 | 0.62166 | 0.0 | 83.52 Neigh | 0.044193 | 0.044193 | 0.044193 | 0.0 | 5.94 Comm | 0.020513 | 0.020513 | 0.020513 | 0.0 | 2.76 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.09 Other | | 0.05719 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301898 -384.41805 -384.41805 106.95498 -30.171856 41.922362 309.11444 -384.41805 0 301900 -384.41813 -384.41813 -13.458714 -1.9185743 4.0703793 -42.527947 -384.41813 0 302000 -384.41922 -384.41922 -0.26562289 0.21616831 3.5833716 -4.5964086 -384.41922 0 302100 -384.41922 -384.41922 -0.099987564 -0.10559492 -0.097182174 -0.097185594 -384.41922 0 302200 -384.41922 -384.41922 0.069678444 0.022864204 0.062995656 0.12317547 -384.41922 0 302300 -384.41922 -384.41922 0.0034655273 0.090286629 0.020206238 -0.10009629 -384.41922 0 302400 -384.41922 -384.41922 4.1798546e-05 0.00050796992 -4.3253506e-05 -0.00033932077 -384.41922 0 302500 -384.41922 -384.41922 5.5459519e-08 2.7817506e-06 -9.2754328e-07 -1.6878287e-06 -384.41922 0 302600 -384.41922 -384.41922 -6.9304734e-08 -1.5417486e-07 -2.2851856e-08 -3.0887486e-08 -384.41922 0 302700 -384.41922 -384.41922 -9.9746023e-09 -5.3619662e-09 -1.128508e-08 -1.3276761e-08 -384.41922 0 302701 -384.41922 -384.41922 6.8955006e-10 2.0830104e-09 -1.5913465e-09 1.5769863e-09 -384.41922 0 Loop time of 0.904081 on 1 procs for 803 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 = -384.418047165 -384.419224454 -384.419224454 Force two-norm initial, final = 0.389134 4.58472e-12 Force max component initial, final = 0.372542 2.51118e-12 Final line search alpha, max atom move = 1 2.51118e-12 Iterations, force evaluations = 803 1605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77374 | 0.77374 | 0.77374 | 0.0 | 85.58 Neigh | 0.023173 | 0.023173 | 0.023173 | 0.0 | 2.56 Comm | 0.02554 | 0.02554 | 0.02554 | 0.0 | 2.82 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.10 Other | | 0.08054 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302701 -384.3966 -384.3966 80.747976 -22.700389 32.097071 232.84725 -384.3966 0 302800 -384.39727 -384.39727 -0.13375938 -0.58180111 -0.47607182 0.6565948 -384.39727 0 302900 -384.39728 -384.39728 0.20463736 0.21651387 0.37025922 0.027138976 -384.39728 0 303000 -384.39728 -384.39728 0.11221551 0.22291153 0.0082133099 0.1055217 -384.39728 0 303100 -384.39728 -384.39728 0.19927915 0.77673858 -0.013192562 -0.16570856 -384.39728 0 303200 -384.39728 -384.39728 0.038035676 0.033072935 0.07615969 0.0048744025 -384.39728 0 303287 -384.39728 -384.39728 -0.012194623 -0.014567441 -0.0176222 -0.0043942292 -384.39728 0 Loop time of 0.645517 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 = -384.396603192 -384.397277235 -384.397277235 Force two-norm initial, final = 0.293165 2.89596e-05 Force max component initial, final = 0.280682 2.12453e-05 Final line search alpha, max atom move = 1 2.12453e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54571 | 0.54571 | 0.54571 | 0.0 | 84.54 Neigh | 0.024348 | 0.024348 | 0.024348 | 0.0 | 3.77 Comm | 0.01885 | 0.01885 | 0.01885 | 0.0 | 2.92 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.09 Other | | 0.05589 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303287 -384.38249 -384.38249 53.398571 -15.834955 20.65323 155.37744 -384.38249 0 303300 -384.38274 -384.38274 -7.8585714 -4.4662059 -22.996277 3.8867685 -384.38274 0 303400 -384.38279 -384.38279 -1.9909359 -0.2130861 -2.7024835 -3.0572382 -384.38279 0 303500 -384.38279 -384.38279 0.00065286149 0.019437488 -0.015882168 -0.0015967348 -384.38279 0 303600 -384.38279 -384.38279 -0.0018746685 -0.001782146 -0.0025700666 -0.001271793 -384.38279 0 303692 -384.38279 -384.38279 -1.3081411e-08 -1.3860926e-08 -5.4038665e-08 2.8655358e-08 -384.38279 0 Loop time of 0.472875 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 = linesearch alpha is zero Energy initial, next-to-last, final = -384.382489771 -384.382790697 -384.382790697 Force two-norm initial, final = 0.195488 5.63407e-09 Force max component initial, final = 0.187326 1.25529e-09 Final line search alpha, max atom move = 0.5 6.27647e-10 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3918 | 0.3918 | 0.3918 | 0.0 | 82.85 Neigh | 0.025679 | 0.025679 | 0.025679 | 0.0 | 5.43 Comm | 0.01394 | 0.01394 | 0.01394 | 0.0 | 2.95 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.09 Other | | 0.04091 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303692 -384.3758 -384.3758 25.468319 -7.1274601 10.229692 73.302725 -384.3758 0 303700 -384.37586 -384.37586 -1.1290721 -5.5949111 0.31229669 1.895398 -384.37586 0 303711 -384.37586 -384.37586 3.6822384 12.296982 0.65371731 -1.903984 -384.37586 0 Loop time of 0.045743 on 1 procs for 19 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.375802853 -384.375861933 -384.375861933 Force two-norm initial, final = 0.0925112 0.015647 Force max component initial, final = 0.0883844 0.0148283 Final line search alpha, max atom move = 4.11613e-05 6.10352e-07 Iterations, force evaluations = 19 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032472 | 0.032472 | 0.032472 | 0.0 | 70.99 Neigh | 0.0082591 | 0.0082591 | 0.0082591 | 0.0 | 18.06 Comm | 0.0016971 | 0.0016971 | 0.0016971 | 0.0 | 3.71 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.08 Other | | 0.003264 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 303711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303711 -384.37614 -384.37614 2.8319069 14.508265 0.072916516 -6.0854614 -384.37614 0 303800 -384.37617 -384.37617 0.27092163 2.5234449 -0.69470691 -1.0159731 -384.37617 0 303900 -384.37617 -384.37617 -0.043511628 0.030743909 -0.057892956 -0.10338584 -384.37617 0 304000 -384.37617 -384.37617 -0.13586679 -0.19770444 -0.13928773 -0.070608215 -384.37617 0 304100 -384.37617 -384.37617 -0.0039205825 0.022382435 -0.025375676 -0.0087685067 -384.37617 0 304200 -384.37617 -384.37617 -1.0028239e-06 -6.9973459e-06 -3.169554e-06 7.1584282e-06 -384.37617 0 304300 -384.37617 -384.37617 -2.1030625e-07 -3.4650814e-07 -1.1944375e-07 -1.6496686e-07 -384.37617 0 304323 -384.37617 -384.37617 -1.1008395e-08 1.4468743e-08 3.8703333e-08 -8.619726e-08 -384.37617 0 Loop time of 0.615804 on 1 procs for 612 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.376144745 -384.376169045 -384.376169045 Force two-norm initial, final = 0.0207643 1.16573e-10 Force max component initial, final = 0.017494 1.03939e-10 Final line search alpha, max atom move = 1 1.03939e-10 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53996 | 0.53996 | 0.53996 | 0.0 | 87.68 Neigh | 0.0044508 | 0.0044508 | 0.0044508 | 0.0 | 0.72 Comm | 0.016621 | 0.016621 | 0.016621 | 0.0 | 2.70 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.10 Other | | 0.05403 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 304323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304323 -384.38403 -384.38403 -28.608258 9.6042517 -11.265683 -84.163344 -384.38403 0 304400 -384.38412 -384.38412 1.4824568 4.7815345 4.6923101 -5.0264741 -384.38412 0 304500 -384.38413 -384.38413 0.3185009 0.65656933 0.37357526 -0.074641882 -384.38413 0 304600 -384.38413 -384.38413 -0.014519978 -0.084290382 0.13914854 -0.098418097 -384.38413 0 304700 -384.38413 -384.38413 -0.0073010592 0.0058958515 0.024122229 -0.051921258 -384.38413 0 304800 -384.38413 -384.38413 -0.031975549 -0.043773546 -0.049478851 -0.0026742486 -384.38413 0 304889 -384.38413 -384.38413 0.00022476687 0.00023052646 0.00045176898 -7.994847e-06 -384.38413 0 Loop time of 0.576769 on 1 procs for 566 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.384029119 -384.384125846 -384.384125846 Force two-norm initial, final = 0.106194 2.79492e-06 Force max component initial, final = 0.101484 5.44716e-07 Final line search alpha, max atom move = 1 5.44716e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50086 | 0.50086 | 0.50086 | 0.0 | 86.84 Neigh | 0.0079834 | 0.0079834 | 0.0079834 | 0.0 | 1.38 Comm | 0.016146 | 0.016146 | 0.016146 | 0.0 | 2.80 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.10 Other | | 0.05109 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304889 -384.39894 -384.39894 -53.721442 18.303609 -21.82813 -157.6398 -384.39894 0 304900 -384.39919 -384.39919 9.2565182 51.535634 16.427132 -40.193211 -384.39919 0 305000 -384.39927 -384.39927 -1.1968289 -0.85106232 -4.9728468 2.2334224 -384.39927 0 305100 -384.39928 -384.39928 -0.068905645 0.054051548 0.018324608 -0.27909309 -384.39928 0 305200 -384.39928 -384.39928 0.0027098104 -0.00048231897 0.01039432 -0.0017825698 -384.39928 0 305300 -384.39928 -384.39928 7.6564476e-05 0.00033872789 -0.00021017544 0.00010114098 -384.39928 0 305400 -384.39928 -384.39928 1.0359673e-06 1.4067956e-05 -1.1974614e-05 1.0145597e-06 -384.39928 0 305500 -384.39928 -384.39928 -5.896004e-06 7.1695559e-06 -1.8038877e-05 -6.8186908e-06 -384.39928 0 305600 -384.39928 -384.39928 -4.9054889e-09 1.0710678e-07 1.4218072e-07 -2.6400397e-07 -384.39928 0 305617 -384.39928 -384.39928 9.1949247e-09 5.9220552e-08 4.2817756e-08 -7.4453535e-08 -384.39928 0 Loop time of 0.785422 on 1 procs for 728 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 = -384.398942491 -384.399275263 -384.399275263 Force two-norm initial, final = 0.198936 2.18117e-10 Force max component initial, final = 0.190071 8.97744e-11 Final line search alpha, max atom move = 1 8.97744e-11 Iterations, force evaluations = 728 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67582 | 0.67582 | 0.67582 | 0.0 | 86.05 Neigh | 0.020551 | 0.020551 | 0.020551 | 0.0 | 2.62 Comm | 0.021705 | 0.021705 | 0.021705 | 0.0 | 2.76 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.10 Other | | 0.06642 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305617 -384.42169 -384.42169 -81.040326 22.698354 -33.232013 -232.58732 -384.42169 0 305700 -384.42239 -384.42239 -1.0232058 -0.65503677 -0.68784736 -1.7267333 -384.42239 0 305800 -384.42241 -384.42241 -2.2513465 -2.7316539 -2.2084864 -1.8138993 -384.42241 0 305900 -384.42241 -384.42241 0.037672568 0.02497616 0.047682458 0.040359087 -384.42241 0 306000 -384.42241 -384.42241 0.00070905172 -0.0032533634 0.0033010377 0.0020794808 -384.42241 0 306100 -384.42241 -384.42241 -2.0760745e-07 -6.1441691e-08 -4.1329973e-07 -1.4808093e-07 -384.42241 0 306200 -384.42241 -384.42241 -1.3072351e-08 -1.831256e-08 -9.533659e-09 -1.1370834e-08 -384.42241 0 306245 -384.42241 -384.42241 -6.881966e-10 -9.1215595e-10 -8.0726156e-11 -1.0717077e-09 -384.42241 0 Loop time of 0.673688 on 1 procs for 628 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 = -384.421691466 -384.422411723 -384.422411723 Force two-norm initial, final = 0.292948 1.81774e-12 Force max component initial, final = 0.280408 1.29212e-12 Final line search alpha, max atom move = 1 1.29212e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5689 | 0.5689 | 0.5689 | 0.0 | 84.45 Neigh | 0.027481 | 0.027481 | 0.027481 | 0.0 | 4.08 Comm | 0.019382 | 0.019382 | 0.019382 | 0.0 | 2.88 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.10 Other | | 0.05713 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306245 -384.45197 -384.45197 -105.88773 26.56917 -42.038114 -302.19426 -384.45197 0 306300 -384.45312 -384.45312 6.2099963 8.3263625 7.8180068 2.4856195 -384.45312 0 306400 -384.45318 -384.45318 -0.44785473 -0.35851854 -1.2066727 0.22162705 -384.45318 0 306500 -384.45318 -384.45318 -0.45951869 -1.4206565 -0.29975804 0.34185851 -384.45318 0 306600 -384.45318 -384.45318 0.00019858394 0.0012540086 0.00096946564 -0.0016277224 -384.45318 0 306700 -384.45318 -384.45318 3.5182704e-07 5.3098902e-06 -4.5023076e-06 2.478985e-07 -384.45318 0 306800 -384.45318 -384.45318 -1.823822e-07 -1.6372708e-07 -1.1946524e-07 -2.6395429e-07 -384.45318 0 306803 -384.45318 -384.45318 2.7029451e-08 4.6831806e-08 -3.0662266e-08 6.4918811e-08 -384.45318 0 Loop time of 0.630162 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 = -384.451965186 -384.453182751 -384.453182751 Force two-norm initial, final = 0.380018 1.15206e-10 Force max component initial, final = 0.364267 7.82596e-11 Final line search alpha, max atom move = 1 7.82596e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52474 | 0.52474 | 0.52474 | 0.0 | 83.27 Neigh | 0.029598 | 0.029598 | 0.029598 | 0.0 | 4.70 Comm | 0.018774 | 0.018774 | 0.018774 | 0.0 | 2.98 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.10 Other | | 0.05632 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306803 -384.4887 -384.4887 -125.30977 31.942774 -48.191087 -359.68101 -384.4887 0 306900 -384.49044 -384.49044 -4.1031338 2.5798763 -5.8096025 -9.0796752 -384.49044 0 307000 -384.49046 -384.49046 -2.240825 -2.8434875 -0.56679616 -3.3121913 -384.49046 0 307100 -384.49046 -384.49046 -0.19536536 -1.0750321 0.13203505 0.35690101 -384.49046 0 307200 -384.49046 -384.49046 0.040181996 0.024093996 0.048038112 0.048413879 -384.49046 0 307300 -384.49046 -384.49046 -0.00099783794 -0.0023926043 -0.0016917979 0.0010908884 -384.49046 0 307400 -384.49046 -384.49046 -0.00023006323 -0.00058941453 -0.00039295056 0.00029217539 -384.49046 0 307500 -384.49046 -384.49046 -7.8085685e-05 -7.6323391e-05 -9.6485887e-05 -6.1447777e-05 -384.49046 0 307600 -384.49046 -384.49046 3.1819087e-08 4.3563758e-08 3.9004489e-08 1.2889015e-08 -384.49046 0 307692 -384.49046 -384.49046 3.7314753e-09 5.47416e-09 7.807072e-09 -2.0868061e-09 -384.49046 0 Loop time of 0.993326 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.488696222 -384.490459233 -384.490459233 Force two-norm initial, final = 0.452293 1.19497e-11 Force max component initial, final = 0.433471 9.40674e-12 Final line search alpha, max atom move = 1 9.40674e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82657 | 0.82657 | 0.82657 | 0.0 | 83.21 Neigh | 0.049577 | 0.049577 | 0.049577 | 0.0 | 4.99 Comm | 0.029381 | 0.029381 | 0.029381 | 0.0 | 2.96 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.10 Other | | 0.08663 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307692 -384.53151 -384.53151 -142.46106 34.720682 -53.157895 -408.94596 -384.53151 0 307700 -384.53306 -384.53306 1.267918 44.421401 -34.909563 -5.7080844 -384.53306 0 307800 -384.5338 -384.5338 -5.8563027 -22.346234 5.1505643 -0.37323818 -384.5338 0 307900 -384.53382 -384.53382 -0.68376774 -0.30505426 -0.89412344 -0.85212551 -384.53382 0 308000 -384.53382 -384.53382 -0.79355833 -0.51613904 -1.6241242 -0.24041171 -384.53382 0 308100 -384.53382 -384.53382 -0.05719023 -0.041794429 -0.085176631 -0.044599629 -384.53382 0 308200 -384.53382 -384.53382 8.5182659e-05 -0.0024080358 0.0086827261 -0.0060191423 -384.53382 0 308300 -384.53382 -384.53382 1.6512616e-06 4.2141822e-06 2.1986281e-06 -1.4590253e-06 -384.53382 0 308400 -384.53382 -384.53382 1.8291076e-07 2.8823422e-07 9.690943e-08 1.6358863e-07 -384.53382 0 308500 -384.53382 -384.53382 -7.7818974e-09 -6.0969991e-08 3.8975951e-09 3.3726703e-08 -384.53382 0 308510 -384.53382 -384.53382 5.510067e-09 -4.5927543e-08 2.1336462e-08 4.1121282e-08 -384.53382 0 Loop time of 0.878288 on 1 procs for 818 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.531507981 -384.533823474 -384.533823474 Force two-norm initial, final = 0.513997 7.89933e-11 Force max component initial, final = 0.492723 5.53118e-11 Final line search alpha, max atom move = 1 5.53118e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73047 | 0.73047 | 0.73047 | 0.0 | 83.17 Neigh | 0.044816 | 0.044816 | 0.044816 | 0.0 | 5.10 Comm | 0.026379 | 0.026379 | 0.026379 | 0.0 | 3.00 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.10 Other | | 0.07559 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308510 -384.57904 -384.57904 -153.92994 36.456897 -54.863726 -443.38299 -384.57904 0 308600 -384.58177 -384.58177 -5.8115347 -9.5448796 -3.1745207 -4.7152038 -384.58177 0 308700 -384.58181 -384.58181 -1.3417422 -3.9987618 -1.2363739 1.2099091 -384.58181 0 308800 -384.58181 -384.58181 0.0060687178 0.048901137 0.091840152 -0.12253514 -384.58181 0 308900 -384.58181 -384.58181 0.079306307 0.16011807 0.089483875 -0.011683028 -384.58181 0 309000 -384.58181 -384.58181 -0.010179651 -0.0081595234 -0.0037510224 -0.018628407 -384.58181 0 309100 -384.58181 -384.58181 -3.2654857e-05 -4.4334197e-05 -2.1353875e-05 -3.2276498e-05 -384.58181 0 309200 -384.58181 -384.58181 1.1111672e-07 1.0780081e-07 1.1815941e-07 1.0738995e-07 -384.58181 0 309300 -384.58181 -384.58181 -1.9859272e-10 1.1237776e-11 1.2973211e-09 -1.9043371e-09 -384.58181 0 309308 -384.58181 -384.58181 3.8681082e-09 4.7458392e-09 3.3202001e-09 3.5382854e-09 -384.58181 0 Loop time of 0.863225 on 1 procs for 798 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.57904492 -384.581811 -384.581811 Force two-norm initial, final = 0.556974 8.40121e-12 Force max component initial, final = 0.534069 5.71372e-12 Final line search alpha, max atom move = 1 5.71372e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72125 | 0.72125 | 0.72125 | 0.0 | 83.55 Neigh | 0.04022 | 0.04022 | 0.04022 | 0.0 | 4.66 Comm | 0.025655 | 0.025655 | 0.025655 | 0.0 | 2.97 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.09 Other | | 0.07515 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309308 -384.62957 -384.62957 -159.3589 32.959889 -52.767439 -458.26916 -384.62957 0 309400 -384.63255 -384.63255 -13.579788 -13.805102 6.1149946 -33.049256 -384.63255 0 309500 -384.63257 -384.63257 0.47973097 0.53864734 0.66291695 0.23762863 -384.63257 0 309600 -384.63257 -384.63257 1.2683574 0.99143285 2.5249703 0.28866916 -384.63257 0 309700 -384.63257 -384.63257 0.061640312 0.086619918 0.0014665424 0.096834475 -384.63257 0 309800 -384.63257 -384.63257 0.0003232496 0.0005322694 0.00036896003 6.8519384e-05 -384.63257 0 309900 -384.63257 -384.63257 -0.00020958757 -0.00020118952 -0.00021605329 -0.00021151991 -384.63257 0 310000 -384.63257 -384.63257 6.5464959e-08 -1.4185201e-07 3.4460349e-08 3.0378654e-07 -384.63257 0 310100 -384.63257 -384.63257 -3.6349619e-09 -1.8464096e-08 2.2314209e-08 -1.4754999e-08 -384.63257 0 310104 -384.63257 -384.63257 4.7257758e-08 5.0605299e-08 4.7460781e-08 4.3707192e-08 -384.63257 0 Loop time of 0.87465 on 1 procs for 796 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.629569059 -384.632570727 -384.632570727 Force two-norm initial, final = 0.574982 1.01699e-10 Force max component initial, final = 0.551843 6.09071e-11 Final line search alpha, max atom move = 1 6.09071e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73505 | 0.73505 | 0.73505 | 0.0 | 84.04 Neigh | 0.0368 | 0.0368 | 0.0368 | 0.0 | 4.21 Comm | 0.025664 | 0.025664 | 0.025664 | 0.0 | 2.93 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.10 Other | | 0.0761 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310104 -384.68036 -384.68036 -156.41748 23.928317 -45.646785 -447.53398 -384.68036 0 310200 -384.68324 -384.68324 -1.6284118 -1.4945708 -2.6272758 -0.76338876 -384.68324 0 310300 -384.68327 -384.68327 -2.0869915 -0.0091374338 -2.7000245 -3.5518126 -384.68327 0 310400 -384.68327 -384.68327 0.066375178 -0.27873375 0.10745639 0.37040289 -384.68327 0 310500 -384.68327 -384.68327 -0.0013701648 0.0083596195 0.0036797588 -0.016149873 -384.68327 0 310600 -384.68327 -384.68327 -2.6368333e-05 -0.00012926814 3.9119686e-05 1.1043459e-05 -384.68327 0 310700 -384.68327 -384.68327 -4.4139801e-07 -5.1524457e-06 7.9748711e-06 -4.1466195e-06 -384.68327 0 310798 -384.68327 -384.68327 -1.2769899e-08 -5.8075933e-09 1.3836771e-08 -4.6338876e-08 -384.68327 0 Loop time of 0.735125 on 1 procs for 694 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.680363346 -384.683266361 -384.683266361 Force two-norm initial, final = 0.560483 2.1084e-10 Force max component initial, final = 0.538762 5.57959e-11 Final line search alpha, max atom move = 1 5.57959e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6189 | 0.6189 | 0.6189 | 0.0 | 84.19 Neigh | 0.031255 | 0.031255 | 0.031255 | 0.0 | 4.25 Comm | 0.021486 | 0.021486 | 0.021486 | 0.0 | 2.92 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.09 Other | | 0.06269 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 69 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310798 -384.72745 -384.72745 -141.90694 11.637028 -32.146519 -405.21133 -384.72745 0 310800 -384.72759 -384.72759 -38.738799 -57.303372 -62.877867 3.9648422 -384.72759 0 310900 -384.72982 -384.72982 -1.214126 -1.9956383 -0.86665743 -0.78008223 -384.72982 0 311000 -384.72986 -384.72986 -0.035622806 -0.47464964 -0.014520892 0.38230212 -384.72986 0 311100 -384.72986 -384.72986 -0.22553179 0.23063061 -1.0230091 0.1157831 -384.72986 0 311200 -384.72986 -384.72986 0.80039811 0.68486193 0.60611628 1.1102161 -384.72986 0 311300 -384.72986 -384.72986 -0.019928826 -0.069810854 0.067613938 -0.057589562 -384.72986 0 311400 -384.72986 -384.72986 0.0052295677 0.0065139563 0.0042849445 0.0048898022 -384.72986 0 311500 -384.72986 -384.72986 -8.5650967e-06 -2.4903454e-06 -7.3185619e-07 -2.2473089e-05 -384.72986 0 311598 -384.72986 -384.72986 -2.006105e-09 -2.5278993e-09 -2.2727493e-09 -1.2176664e-09 -384.72986 0 Loop time of 0.975468 on 1 procs for 800 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.727449636 -384.72985638 -384.72985638 Force two-norm initial, final = 0.506349 5.63739e-12 Force max component initial, final = 0.487681 3.04103e-12 Final line search alpha, max atom move = 1 3.04103e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83156 | 0.83156 | 0.83156 | 0.0 | 85.25 Neigh | 0.035687 | 0.035687 | 0.035687 | 0.0 | 3.66 Comm | 0.028986 | 0.028986 | 0.028986 | 0.0 | 2.97 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.09 Other | | 0.07822 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311598 -384.76674 -384.76674 -116.94975 -7.6099256 -12.264755 -330.97458 -384.76674 0 311600 -384.76683 -384.76683 -32.63206 -49.1293 -52.527268 3.7603888 -384.76683 0 311700 -384.76833 -384.76833 -4.5697536 -5.9701062 -4.4618936 -3.2772612 -384.76833 0 311800 -384.76835 -384.76835 -0.38797969 -0.40266262 -0.33815074 -0.42312571 -384.76835 0 311900 -384.76835 -384.76835 0.04062641 0.082756044 0.059706296 -0.020583109 -384.76835 0 312000 -384.76835 -384.76835 -0.0050083358 -0.05364886 0.030536631 0.0080872215 -384.76835 0 312100 -384.76835 -384.76835 -0.0027355152 -0.0051425039 -0.0010099565 -0.0020540851 -384.76835 0 312200 -384.76835 -384.76835 3.4320191e-07 -1.8957108e-06 2.1958541e-06 7.2946246e-07 -384.76835 0 312300 -384.76835 -384.76835 1.7147791e-07 1.7075016e-07 1.6901508e-07 1.7466848e-07 -384.76835 0 312400 -384.76835 -384.76835 -3.5254785e-09 1.9106666e-09 -1.8295889e-08 5.8087872e-09 -384.76835 0 312406 -384.76835 -384.76835 -4.0783946e-09 -5.8315273e-09 -1.8817604e-09 -4.5218963e-09 -384.76835 0 Loop time of 1.20441 on 1 procs for 808 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.766740137 -384.768347851 -384.768347851 Force two-norm initial, final = 0.412742 1.27294e-11 Force max component initial, final = 0.398242 7.01438e-12 Final line search alpha, max atom move = 1 7.01438e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98866 | 0.98866 | 0.98866 | 0.0 | 82.09 Neigh | 0.065524 | 0.065524 | 0.065524 | 0.0 | 5.44 Comm | 0.023632 | 0.023632 | 0.023632 | 0.0 | 1.96 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.015977 | 0.015977 | 0.015977 | 0.0 | 1.33 Other | | 0.1104 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312406 -384.79367 -384.79367 -79.737156 -28.986819 13.031192 -223.25584 -384.79367 0 312500 -384.7944 -384.7944 -0.63849778 1.4755667 0.25132804 -3.6423881 -384.7944 0 312600 -384.79441 -384.79441 -0.47920966 -0.21672083 -0.12762522 -1.0932829 -384.79441 0 312700 -384.79441 -384.79441 -0.14057347 -0.15730564 -0.16127485 -0.10313994 -384.79441 0 312800 -384.79441 -384.79441 -0.025568396 0.04847052 -0.029694877 -0.09548083 -384.79441 0 312900 -384.79441 -384.79441 0.16012196 0.23827532 0.14326299 0.09882758 -384.79441 0 313000 -384.79441 -384.79441 -0.00098321218 -0.014327832 0.052682592 -0.041304396 -384.79441 0 313100 -384.79441 -384.79441 -0.01469795 -0.0091793261 0.011740248 -0.046654773 -384.79441 0 313200 -384.79441 -384.79441 -0.0070326318 -0.0011368873 -0.010314358 -0.00964665 -384.79441 0 313300 -384.79441 -384.79441 -0.0013321822 -0.0014359959 -0.0013374307 -0.00122312 -384.79441 0 313400 -384.79441 -384.79441 -6.8307499e-05 -0.00011500718 -7.1395272e-05 -1.8520045e-05 -384.79441 0 313500 -384.79441 -384.79441 -7.5651868e-09 1.0287762e-06 2.286599e-06 -3.3380707e-06 -384.79441 0 313593 -384.79441 -384.79441 -1.6540614e-08 -2.3686934e-08 -1.4334426e-08 -1.1600481e-08 -384.79441 0 Loop time of 1.25454 on 1 procs for 1187 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.793668976 -384.794409208 -384.794409208 Force two-norm initial, final = 0.281033 3.64231e-11 Force max component initial, final = 0.268582 2.84908e-11 Final line search alpha, max atom move = 1 2.84908e-11 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0974 | 1.0974 | 1.0974 | 0.0 | 87.48 Neigh | 0.024687 | 0.024687 | 0.024687 | 0.0 | 1.97 Comm | 0.032309 | 0.032309 | 0.032309 | 0.0 | 2.58 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.0011654 | 0.0011654 | 0.0011654 | 0.0 | 0.09 Other | | 0.09872 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313593 -384.80497 -384.80497 -33.623203 -50.320297 41.191845 -91.741158 -384.80497 0 313600 -384.80507 -384.80507 -10.968549 -36.678307 -0.86973558 4.6423961 -384.80507 0 313700 -384.80511 -384.80511 -1.438395 -0.81921839 -0.69217842 -2.8037882 -384.80511 0 313800 -384.80511 -384.80511 -0.082003373 -0.284624 -0.063853133 0.10246701 -384.80511 0 313900 -384.80511 -384.80511 -0.37086704 -0.25858373 -0.44660581 -0.40741159 -384.80511 0 314000 -384.80511 -384.80511 0.31230046 0.42300222 0.54714889 -0.033249718 -384.80511 0 314100 -384.80511 -384.80511 -0.050755236 -0.04342094 -0.030517696 -0.078327074 -384.80511 0 314183 -384.80511 -384.80511 -0.0028552639 -0.0041553204 -0.0018001 -0.0026103712 -384.80511 0 Loop time of 0.565827 on 1 procs for 590 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 = -384.804965816 -384.80511242 -384.80511242 Force two-norm initial, final = 0.139164 6.32093e-06 Force max component initial, final = 0.110353 4.99835e-06 Final line search alpha, max atom move = 1 4.99835e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48685 | 0.48685 | 0.48685 | 0.0 | 86.04 Neigh | 0.015699 | 0.015699 | 0.015699 | 0.0 | 2.77 Comm | 0.01561 | 0.01561 | 0.01561 | 0.0 | 2.76 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.09 Other | | 0.04703 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314183 -384.80062 -384.80062 12.090217 -72.294091 67.724928 40.839816 -384.80062 0 314184 -384.80062 -384.80062 12.090217 -72.294091 67.724928 40.839816 -384.80062 0 Loop time of 0.015172 on 1 procs for 1 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.800615715 -384.800615715 -384.800615715 Force two-norm initial, final = 0.130189 0.130189 Force max component initial, final = 0.0869567 0.0869567 Final line search alpha, max atom move = 4.38689e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013575 | 0.013575 | 0.013575 | 0.0 | 89.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 2.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.11 Other | | 0.00119 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314184 -384.78248 -384.78248 65.529545 -164.70434 157.57878 203.7142 -384.78248 0 314190 -384.78277 -384.78277 -41.463723 -183.225 -125.32667 184.1605 -384.78277 0 Loop time of 0.0259061 on 1 procs for 6 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.78247718 -384.782765898 -384.782765898 Force two-norm initial, final = 0.374664 0.350138 Force max component initial, final = 0.245031 0.221563 Final line search alpha, max atom move = 5.18872e-08 1.14963e-08 Iterations, force evaluations = 6 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019955 | 0.019955 | 0.019955 | 0.0 | 77.03 Neigh | 0.0032761 | 0.0032761 | 0.0032761 | 0.0 | 12.65 Comm | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.08 Other | | 0.001797 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314190 -384.75242 -384.75242 50.505594 -281.59326 -17.045988 450.15603 -384.75242 0 314197 -384.75408 -384.75408 58.429621 303.96393 -198.89268 70.217607 -384.75408 0 Loop time of 0.025347 on 1 procs for 7 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.752415264 -384.754083182 -384.754083182 Force two-norm initial, final = 0.652843 0.447584 Force max component initial, final = 0.541532 0.366047 Final line search alpha, max atom move = 5.21067e-08 1.90735e-08 Iterations, force evaluations = 7 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021973 | 0.021973 | 0.021973 | 0.0 | 86.69 Neigh | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 2.96 Comm | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.12 Other | | 0.001874 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314197 -384.72608 -384.72608 146.52977 335.94121 -213.42685 317.07496 -384.72608 0 314200 -384.72634 -384.72634 56.398166 60.999163 58.718914 49.476421 -384.72634 0 314300 -384.7285 -384.7285 10.721284 15.177552 13.850922 3.1353774 -384.7285 0 314400 -384.72853 -384.72853 0.60341835 1.0957625 -0.93402113 1.6485137 -384.72853 0 314500 -384.72853 -384.72853 -0.45686331 -0.028535611 -1.104599 -0.2374553 -384.72853 0 314600 -384.72853 -384.72853 0.48907918 0.21995633 0.78732733 0.45995386 -384.72853 0 314700 -384.72853 -384.72853 0.01350175 0.0055495936 -0.016714772 0.051670427 -384.72853 0 314800 -384.72853 -384.72853 0.081419844 0.1099021 0.096493018 0.037864415 -384.72853 0 314900 -384.72853 -384.72853 0.00018439339 -0.066630719 0.050090487 0.017093412 -384.72853 0 315000 -384.72853 -384.72853 -6.502792e-05 0.0027235633 0.0018438522 -0.0047624993 -384.72853 0 315100 -384.72853 -384.72853 -1.6671758e-06 2.0421451e-05 6.4324262e-06 -3.1855405e-05 -384.72853 0 315200 -384.72853 -384.72853 -3.2433082e-07 -2.4478666e-07 -3.9837063e-07 -3.2983518e-07 -384.72853 0 315228 -384.72853 -384.72853 7.5261121e-08 6.8671184e-08 6.5419291e-08 9.1692889e-08 -384.72853 0 Loop time of 1.30999 on 1 procs for 1031 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.726080294 -384.72852845 -384.72852845 Force two-norm initial, final = 0.61851 1.6363e-10 Force max component initial, final = 0.404136 1.10299e-10 Final line search alpha, max atom move = 1 1.10299e-10 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0883 | 1.0883 | 1.0883 | 0.0 | 83.08 Neigh | 0.038801 | 0.038801 | 0.038801 | 0.0 | 2.96 Comm | 0.038692 | 0.038692 | 0.038692 | 0.0 | 2.95 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.02 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.08 Other | | 0.1429 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315228 -384.69017 -384.69017 119.84867 -86.036918 99.201478 346.38145 -384.69017 0 315300 -384.69175 -384.69175 2.7486049 6.3006609 1.0127226 0.93243135 -384.69175 0 315400 -384.69177 -384.69177 -0.004089414 -0.69412737 3.3749474 -2.6930883 -384.69177 0 315500 -384.69177 -384.69177 0.28640696 0.012998417 0.37126567 0.47495679 -384.69177 0 315600 -384.69177 -384.69177 -0.17254176 -0.1643076 -0.089914728 -0.26340295 -384.69177 0 315686 -384.69177 -384.69177 -0.020488161 -0.020403853 -0.022385049 -0.018675582 -384.69177 0 Loop time of 0.462038 on 1 procs for 458 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 = -384.690170502 -384.69177338 -384.69177338 Force two-norm initial, final = 0.459636 4.28451e-05 Force max component initial, final = 0.416781 2.69368e-05 Final line search alpha, max atom move = 1 2.69368e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38246 | 0.38246 | 0.38246 | 0.0 | 82.78 Neigh | 0.02832 | 0.02832 | 0.02832 | 0.0 | 6.13 Comm | 0.013563 | 0.013563 | 0.013563 | 0.0 | 2.94 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.09 Other | | 0.0372 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315686 -384.65279 -384.65279 123.96507 -81.50908 96.438004 356.96629 -384.65279 0 315700 -384.6542 -384.6542 16.626337 31.282082 18.450542 0.14638661 -384.6542 0 315800 -384.65445 -384.65445 -1.0061267 1.0381648 -2.1818508 -1.8746941 -384.65445 0 315900 -384.65446 -384.65446 -0.28154905 -0.31091349 0.51899764 -1.0527313 -384.65446 0 316000 -384.65446 -384.65446 -0.051411308 -0.023551072 -0.090707468 -0.039975384 -384.65446 0 316100 -384.65446 -384.65446 0.0042387111 -0.016624896 -0.0039952386 0.033336268 -384.65446 0 316200 -384.65446 -384.65446 0.0008468324 0.00066826068 0.00098407163 0.00088816489 -384.65446 0 316300 -384.65446 -384.65446 1.4438339e-06 -7.758394e-06 1.1468807e-05 6.2108914e-07 -384.65446 0 316400 -384.65446 -384.65446 -4.5230647e-06 -3.9919224e-06 -3.3841196e-06 -6.193152e-06 -384.65446 0 316496 -384.65446 -384.65446 1.4461735e-09 -6.2152599e-10 5.4872619e-09 -5.2721537e-10 -384.65446 0 Loop time of 0.86653 on 1 procs for 810 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.6527866 -384.654457916 -384.654457916 Force two-norm initial, final = 0.469866 8.97529e-12 Force max component initial, final = 0.429596 6.60444e-12 Final line search alpha, max atom move = 1 6.60444e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74711 | 0.74711 | 0.74711 | 0.0 | 86.22 Neigh | 0.027453 | 0.027453 | 0.027453 | 0.0 | 3.17 Comm | 0.023039 | 0.023039 | 0.023039 | 0.0 | 2.66 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.09 Other | | 0.06797 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316496 -384.61805 -384.61805 117.87586 -72.572066 87.921592 338.27804 -384.61805 0 316500 -384.61823 -384.61823 -87.090365 -157.45635 -202.70039 98.885652 -384.61823 0 316600 -384.61952 -384.61952 -2.586049 -1.7215503 -3.2152282 -2.8213685 -384.61952 0 316700 -384.61953 -384.61953 0.027859331 -0.17613201 0.14687943 0.11283057 -384.61953 0 316800 -384.61953 -384.61953 -0.12793772 0.33702961 -0.3286298 -0.39221297 -384.61953 0 316900 -384.61953 -384.61953 -0.0013600702 -0.0013970224 -0.0013905787 -0.0012926093 -384.61953 0 317000 -384.61953 -384.61953 -1.0579913e-06 -6.1192094e-07 -1.1226721e-06 -1.439381e-06 -384.61953 0 317100 -384.61953 -384.61953 -2.8233783e-10 -3.602651e-09 7.2544334e-09 -4.4987959e-09 -384.61953 0 317125 -384.61953 -384.61953 5.0629852e-09 6.1476664e-09 5.0054129e-09 4.0358762e-09 -384.61953 0 Loop time of 0.608797 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.618046341 -384.619530207 -384.619530207 Force two-norm initial, final = 0.442959 1.30467e-11 Force max component initial, final = 0.407184 7.40278e-12 Final line search alpha, max atom move = 1 7.40278e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50893 | 0.50893 | 0.50893 | 0.0 | 83.60 Neigh | 0.032578 | 0.032578 | 0.032578 | 0.0 | 5.35 Comm | 0.017675 | 0.017675 | 0.017675 | 0.0 | 2.90 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.10 Other | | 0.04887 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317125 -384.58795 -384.58795 103.99018 -60.803948 75.282111 297.49237 -384.58795 0 317200 -384.58907 -384.58907 -1.4337307 0.025185491 -13.154834 8.8284564 -384.58907 0 317300 -384.58909 -384.58909 -0.23002501 -0.30021277 -0.36846811 -0.021394164 -384.58909 0 317400 -384.58909 -384.58909 -0.31765741 -0.090858882 -0.5072807 -0.35483266 -384.58909 0 317500 -384.58909 -384.58909 0.12198051 -0.49486476 0.71939453 0.14141177 -384.58909 0 317600 -384.58909 -384.58909 0.028240273 0.036385383 0.021641335 0.0266941 -384.58909 0 317700 -384.58909 -384.58909 0.026699825 0.03163663 0.0253508 0.023112045 -384.58909 0 317800 -384.58909 -384.58909 -0.0029148717 -0.0020508662 -0.0035435645 -0.0031501843 -384.58909 0 317900 -384.58909 -384.58909 1.237809e-06 3.3317307e-06 -1.2696897e-06 1.6513862e-06 -384.58909 0 317940 -384.58909 -384.58909 3.8265773e-08 4.9911617e-08 3.309804e-08 3.1787661e-08 -384.58909 0 Loop time of 0.876671 on 1 procs for 815 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.587947142 -384.589089064 -384.589089064 Force two-norm initial, final = 0.388163 8.18773e-11 Force max component initial, final = 0.358159 6.01095e-11 Final line search alpha, max atom move = 1 6.01095e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75887 | 0.75887 | 0.75887 | 0.0 | 86.56 Neigh | 0.022289 | 0.022289 | 0.022289 | 0.0 | 2.54 Comm | 0.023433 | 0.023433 | 0.023433 | 0.0 | 2.67 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.09 Other | | 0.07109 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317940 -384.56377 -384.56377 84.645579 -47.42644 59.989557 241.37362 -384.56377 0 318000 -384.5645 -384.5645 -0.44656113 0.053888086 -1.722149 0.32857756 -384.5645 0 318100 -384.56452 -384.56452 -0.39032285 -0.62643877 -0.45427238 -0.090257392 -384.56452 0 318200 -384.56452 -384.56452 -0.0033976043 -0.0033539774 0.044808434 -0.051647269 -384.56452 0 318300 -384.56452 -384.56452 -6.4172016e-06 7.0318152e-05 -0.00011678737 2.7217608e-05 -384.56452 0 318302 -384.56452 -384.56452 -0.0015183542 -0.002224607 -0.0009349659 -0.0013954898 -384.56452 0 Loop time of 0.406925 on 1 procs for 362 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.563769909 -384.56452257 -384.56452257 Force two-norm initial, final = 0.314152 4.19579e-06 Force max component initial, final = 0.290646 2.67942e-06 Final line search alpha, max atom move = 1 2.67942e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34893 | 0.34893 | 0.34893 | 0.0 | 85.75 Neigh | 0.018079 | 0.018079 | 0.018079 | 0.0 | 4.44 Comm | 0.010443 | 0.010443 | 0.010443 | 0.0 | 2.57 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.08 Other | | 0.02904 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318302 -384.54595 -384.54595 63.116129 -31.867868 43.574292 177.64196 -384.54595 0 318400 -384.54636 -384.54636 -6.9383027 -5.2187105 -10.36553 -5.2306676 -384.54636 0 318500 -384.54636 -384.54636 0.10067962 -0.0098539985 0.14085538 0.17103747 -384.54636 0 318600 -384.54636 -384.54636 0.16064724 -0.13350443 0.063880038 0.55156612 -384.54636 0 318700 -384.54636 -384.54636 0.33444281 0.42106227 0.2271478 0.35511836 -384.54636 0 318800 -384.54636 -384.54636 0.0027364776 0.0058994784 0.0054364968 -0.0031265424 -384.54636 0 318900 -384.54636 -384.54636 2.0018548e-07 4.2882018e-05 4.1487654e-05 -8.3769115e-05 -384.54636 0 318995 -384.54636 -384.54636 2.220317e-06 6.6602105e-06 -6.2730902e-06 6.2738306e-06 -384.54636 0 Loop time of 0.685473 on 1 procs for 693 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 = -384.545951943 -384.546358057 -384.546358057 Force two-norm initial, final = 0.230287 1.36558e-08 Force max component initial, final = 0.213935 8.02243e-09 Final line search alpha, max atom move = 1 8.02243e-09 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58978 | 0.58978 | 0.58978 | 0.0 | 86.04 Neigh | 0.018192 | 0.018192 | 0.018192 | 0.0 | 2.65 Comm | 0.018671 | 0.018671 | 0.018671 | 0.0 | 2.72 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.10 Other | | 0.05802 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318995 -384.53531 -384.53531 38.02921 -17.713132 25.895873 105.90489 -384.53531 0 319000 -384.53538 -384.53538 11.38039 -28.049456 -95.736013 157.92664 -384.53538 0 319100 -384.53546 -384.53546 -0.92869598 -0.32749805 -1.685741 -0.77284892 -384.53546 0 319200 -384.53546 -384.53546 0.019307116 -0.19494418 -0.034079569 0.2869451 -384.53546 0 319300 -384.53546 -384.53546 -0.028975809 -0.024135898 -0.0083103701 -0.054481158 -384.53546 0 319400 -384.53546 -384.53546 0.018221035 0.026715158 0.020086456 0.0078614926 -384.53546 0 319500 -384.53546 -384.53546 -6.5083479e-05 0.00049609468 -0.00024739067 -0.00044395445 -384.53546 0 319566 -384.53546 -384.53546 8.957315e-05 5.8256862e-05 0.00011008281 0.00010037978 -384.53546 0 Loop time of 0.544267 on 1 procs for 571 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.535311525 -384.535460583 -384.535460583 Force two-norm initial, final = 0.137086 1.92884e-07 Force max component initial, final = 0.127556 1.32595e-07 Final line search alpha, max atom move = 1 1.32595e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47507 | 0.47507 | 0.47507 | 0.0 | 87.29 Neigh | 0.0074069 | 0.0074069 | 0.0074069 | 0.0 | 1.36 Comm | 0.015019 | 0.015019 | 0.015019 | 0.0 | 2.76 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.10 Other | | 0.04613 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319566 -384.53241 -384.53241 10.603484 -5.2946505 7.4696587 29.635442 -384.53241 0 319600 -384.53243 -384.53243 -2.4502137 -2.6006375 -2.8606303 -1.8893734 -384.53243 0 319700 -384.53243 -384.53243 0.50852651 1.1451866 0.96138614 -0.58099319 -384.53243 0 319800 -384.53243 -384.53243 0.24953691 0.39412781 0.096053076 0.25842983 -384.53243 0 319900 -384.53243 -384.53243 0.28241748 0.41976605 0.25614922 0.17133717 -384.53243 0 320000 -384.53243 -384.53243 -0.0048556538 -0.032285958 -0.17127555 0.18899455 -384.53243 0 320100 -384.53243 -384.53243 -0.014028151 -0.11725296 0.021319194 0.053849311 -384.53243 0 320200 -384.53243 -384.53243 -0.003307215 -0.0042961164 0.024609443 -0.030234972 -384.53243 0 320300 -384.53243 -384.53243 0.00035187211 1.83605e-05 0.00065229622 0.00038495962 -384.53243 0 320400 -384.53243 -384.53243 3.5173656e-07 3.5110726e-07 3.5624891e-07 3.4785352e-07 -384.53243 0 320461 -384.53243 -384.53243 2.0580269e-09 1.89423e-09 1.9270996e-09 2.3527512e-09 -384.53243 0 Loop time of 0.903931 on 1 procs for 895 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 = -384.532410774 -384.532428114 -384.532428114 Force two-norm initial, final = 0.0390402 5.22649e-12 Force max component initial, final = 0.0356964 2.83391e-12 Final line search alpha, max atom move = 1 2.83391e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78966 | 0.78966 | 0.78966 | 0.0 | 87.36 Neigh | 0.0031695 | 0.0031695 | 0.0031695 | 0.0 | 0.35 Comm | 0.035603 | 0.035603 | 0.035603 | 0.0 | 3.94 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.09 Other | | 0.07446 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 320461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320461 -384.53697 -384.53697 -15.463577 8.0750225 -10.52978 -43.935975 -384.53697 0 320500 -384.537 -384.537 2.3016799 -1.173549 2.3520426 5.7265462 -384.537 0 320600 -384.537 -384.537 0.91956581 -0.33309806 0.96858342 2.1232121 -384.537 0 320700 -384.537 -384.537 0.0027613881 0.0043772536 0.015926497 -0.012019586 -384.537 0 320800 -384.537 -384.537 -0.0024967206 -0.001016455 -0.041942537 0.03546883 -384.537 0 320900 -384.537 -384.537 0.00042375434 0.0053104667 -0.0029981489 -0.0010410548 -384.537 0 321000 -384.537 -384.537 2.3142675e-06 -4.5132781e-05 -4.2586493e-05 9.4662076e-05 -384.537 0 321056 -384.537 -384.537 2.6673061e-07 1.689805e-06 -3.086163e-06 2.1965498e-06 -384.537 0 Loop time of 0.766514 on 1 procs for 595 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.536967346 -384.536998039 -384.536998039 Force two-norm initial, final = 0.0572355 7.04055e-09 Force max component initial, final = 0.0529227 3.71733e-09 Final line search alpha, max atom move = 1 3.71733e-09 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67919 | 0.67919 | 0.67919 | 0.0 | 88.61 Neigh | 0.0046403 | 0.0046403 | 0.0046403 | 0.0 | 0.61 Comm | 0.03177 | 0.03177 | 0.03177 | 0.0 | 4.14 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.08 Other | | 0.05018 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321056 -384.54882 -384.54882 -40.421344 21.440694 -27.775362 -114.92936 -384.54882 0 321100 -384.54899 -384.54899 -1.1193185 -4.1909875 2.225784 -1.392752 -384.54899 0 321200 -384.549 -384.549 0.16088568 0.26962347 -0.024383695 0.23741725 -384.549 0 321300 -384.549 -384.549 0.085214005 0.063288754 0.015868428 0.17648483 -384.549 0 321400 -384.549 -384.549 -0.025119199 -0.025074928 0.028667812 -0.078950482 -384.549 0 321500 -384.549 -384.549 0.00056393967 -0.0002836436 0.00028403449 0.0016914281 -384.549 0 321600 -384.549 -384.549 -3.9139147e-06 -6.6877175e-05 -3.5021747e-05 9.0157178e-05 -384.549 0 321700 -384.549 -384.549 7.0615458e-08 7.5265211e-07 4.7298957e-07 -1.0137953e-06 -384.549 0 321800 -384.549 -384.549 -9.5649116e-10 1.6127642e-09 6.1824853e-10 -5.1004862e-09 -384.549 0 321808 -384.549 -384.549 6.1972884e-09 6.4964341e-09 4.9373504e-09 7.1580809e-09 -384.549 0 Loop time of 0.736719 on 1 procs for 752 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.548824181 -384.549004998 -384.549004998 Force two-norm initial, final = 0.149118 1.59562e-11 Force max component initial, final = 0.138433 8.62228e-12 Final line search alpha, max atom move = 1 8.62228e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64441 | 0.64441 | 0.64441 | 0.0 | 87.47 Neigh | 0.0093462 | 0.0093462 | 0.0093462 | 0.0 | 1.27 Comm | 0.019824 | 0.019824 | 0.019824 | 0.0 | 2.69 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.10 Other | | 0.06225 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321808 -384.56771 -384.56771 -63.642208 34.37294 -44.158832 -181.14073 -384.56771 0 321900 -384.56815 -384.56815 4.7285712 2.113774 5.4190582 6.6528814 -384.56815 0 322000 -384.56815 -384.56815 -0.04314535 -0.069435463 0.19614225 -0.25614283 -384.56815 0 322100 -384.56815 -384.56815 -0.040578052 0.093000329 -0.22909802 0.014363538 -384.56815 0 322200 -384.56815 -384.56815 7.5208839e-06 8.0419662e-05 0.00081183172 -0.00086968873 -384.56815 0 322300 -384.56815 -384.56815 1.187629e-08 1.108356e-07 -7.6518228e-08 1.3115044e-09 -384.56815 0 322400 -384.56815 -384.56815 3.2029402e-09 1.7854199e-09 -6.7279346e-10 8.4961942e-09 -384.56815 0 322403 -384.56815 -384.56815 3.4441269e-08 3.5209995e-08 2.1396416e-08 4.6717396e-08 -384.56815 0 Loop time of 0.599015 on 1 procs for 595 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 = -384.567706801 -384.568154532 -384.568154532 Force two-norm initial, final = 0.23517 7.631e-11 Force max component initial, final = 0.21817 5.62708e-11 Final line search alpha, max atom move = 1 5.62708e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50846 | 0.50846 | 0.50846 | 0.0 | 84.88 Neigh | 0.026089 | 0.026089 | 0.026089 | 0.0 | 4.36 Comm | 0.016614 | 0.016614 | 0.016614 | 0.0 | 2.77 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.09 Other | | 0.0472 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322403 -384.59278 -384.59278 -82.875828 48.486548 -59.310893 -237.80314 -384.59278 0 322500 -384.59355 -384.59355 -0.73440862 3.7749601 -3.2298156 -2.7483704 -384.59355 0 322600 -384.59357 -384.59357 -0.1274876 -0.44223207 0.41048699 -0.35071773 -384.59357 0 322700 -384.59357 -384.59357 -0.0021419066 -0.010858072 -0.0018852565 0.0063176092 -384.59357 0 322800 -384.59357 -384.59357 0.0037041666 0.017218631 -0.023764215 0.017658084 -384.59357 0 322900 -384.59357 -384.59357 2.4985434e-08 1.2749118e-05 -4.2990815e-06 -8.3750799e-06 -384.59357 0 323000 -384.59357 -384.59357 -1.6977315e-08 1.2238966e-07 1.5154479e-07 -3.2486639e-07 -384.59357 0 323012 -384.59357 -384.59357 1.2388447e-07 -5.3723756e-09 2.915178e-07 8.5507983e-08 -384.59357 0 Loop time of 0.639671 on 1 procs for 609 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.592781659 -384.593567417 -384.593567417 Force two-norm initial, final = 0.309962 3.70502e-10 Force max component initial, final = 0.286382 3.51032e-10 Final line search alpha, max atom move = 1 3.51032e-10 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5448 | 0.5448 | 0.5448 | 0.0 | 85.17 Neigh | 0.021665 | 0.021665 | 0.021665 | 0.0 | 3.39 Comm | 0.018253 | 0.018253 | 0.018253 | 0.0 | 2.85 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.10 Other | | 0.05418 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323012 -384.62385 -384.62385 -101.00181 58.861748 -73.831794 -288.03537 -384.62385 0 323100 -384.625 -384.625 0.55647644 13.223454 -2.1842828 -9.3697424 -384.625 0 323200 -384.62501 -384.62501 -1.2037146 1.2579296 -2.0413227 -2.8277507 -384.62501 0 323300 -384.62501 -384.62501 0.064339068 0.19938676 -0.2100277 0.20365815 -384.62501 0 323400 -384.62501 -384.62501 0.11369158 0.074574172 -0.034717532 0.30121809 -384.62501 0 323500 -384.62501 -384.62501 0.014308321 0.012000246 0.027997961 0.0029267567 -384.62501 0 323600 -384.62501 -384.62501 0.01409163 0.026059073 -0.0021737456 0.018389564 -384.62501 0 323700 -384.62501 -384.62501 0.0007078519 -0.0033728803 0.00067895141 0.0048174846 -384.62501 0 323800 -384.62501 -384.62501 1.3445673e-07 -1.0186537e-06 1.3606202e-06 6.1403732e-08 -384.62501 0 323900 -384.62501 -384.62501 -8.9889261e-10 -6.2197687e-09 -8.0660674e-09 1.1589158e-08 -384.62501 0 323954 -384.62501 -384.62501 -1.261582e-08 -2.3965292e-08 -1.6676942e-09 -1.2214475e-08 -384.62501 0 Loop time of 1.06288 on 1 procs for 942 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.623851947 -384.625011856 -384.625011856 Force two-norm initial, final = 0.375953 3.33024e-11 Force max component initial, final = 0.346825 2.88469e-11 Final line search alpha, max atom move = 1 2.88469e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87657 | 0.87657 | 0.87657 | 0.0 | 82.47 Neigh | 0.027555 | 0.027555 | 0.027555 | 0.0 | 2.59 Comm | 0.026378 | 0.026378 | 0.026378 | 0.0 | 2.48 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.08 Other | | 0.1313 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323954 -384.65955 -384.65955 -113.77668 66.376637 -84.501224 -323.20544 -384.65955 0 324000 -384.66093 -384.66093 -38.255967 -51.85189 -41.757618 -21.158394 -384.66093 0 324100 -384.66102 -384.66102 0.25613086 2.2638216 -2.4417106 0.94628156 -384.66102 0 324200 -384.66102 -384.66102 -0.59123886 -0.60314401 -0.43422952 -0.73634305 -384.66102 0 324300 -384.66102 -384.66102 -0.12297502 -0.17073077 -0.1140224 -0.084171897 -384.66102 0 324400 -384.66102 -384.66102 -0.00094848628 -0.00058360133 -0.00056369697 -0.0016981605 -384.66102 0 324500 -384.66102 -384.66102 5.2359321e-05 5.5617174e-05 4.3835496e-05 5.7625294e-05 -384.66102 0 324583 -384.66102 -384.66102 -4.2862996e-07 -7.465714e-07 -5.6835774e-07 2.9039244e-08 -384.66102 0 Loop time of 0.642862 on 1 procs for 629 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.659546407 -384.661016871 -384.661016871 Force two-norm initial, final = 0.422382 1.15269e-09 Force max component initial, final = 0.389104 8.98433e-10 Final line search alpha, max atom move = 1 8.98433e-10 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53517 | 0.53517 | 0.53517 | 0.0 | 83.25 Neigh | 0.036569 | 0.036569 | 0.036569 | 0.0 | 5.69 Comm | 0.018965 | 0.018965 | 0.018965 | 0.0 | 2.95 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.09 Other | | 0.05145 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324583 -384.697 -384.697 -116.32198 74.304823 -90.161329 -333.10944 -384.697 0 324600 -384.69827 -384.69827 41.606891 48.557425 43.825153 32.438095 -384.69827 0 324700 -384.69859 -384.69859 -20.133401 -4.1876562 -31.128249 -25.084298 -384.69859 0 324800 -384.6986 -384.6986 0.028562379 -0.10825367 0.13544341 0.058497406 -384.6986 0 324900 -384.6986 -384.6986 0.0029401821 -0.068378301 0.063027717 0.01417113 -384.6986 0 325000 -384.6986 -384.6986 5.7086569e-06 -0.0002228084 0.00023709697 2.8374028e-06 -384.6986 0 325100 -384.6986 -384.6986 1.5983594e-07 -3.5083043e-07 9.0263268e-07 -7.2294418e-08 -384.6986 0 325159 -384.6986 -384.6986 1.0269107e-09 2.0667572e-09 1.1710812e-09 -1.5710643e-10 -384.6986 0 Loop time of 0.596446 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 = -384.696999975 -384.698596948 -384.698596948 Force two-norm initial, final = 0.437892 7.24586e-12 Force max component initial, final = 0.40095 2.48659e-12 Final line search alpha, max atom move = 1 2.48659e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50071 | 0.50071 | 0.50071 | 0.0 | 83.95 Neigh | 0.028798 | 0.028798 | 0.028798 | 0.0 | 4.83 Comm | 0.017185 | 0.017185 | 0.017185 | 0.0 | 2.88 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.09 Other | | 0.04911 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325159 -384.73347 -384.73347 -110.7295 77.976555 -91.840345 -318.32473 -384.73347 0 325200 -384.73487 -384.73487 8.8259892 25.692007 -13.37893 14.16489 -384.73487 0 325300 -384.73495 -384.73495 -2.5343986 -0.81918266 -1.214996 -5.5690171 -384.73495 0 325400 -384.73495 -384.73495 0.040096007 0.16770891 -0.20729936 0.15987847 -384.73495 0 325500 -384.73495 -384.73495 -0.17797306 -0.19516178 -0.29637501 -0.042382382 -384.73495 0 325600 -384.73495 -384.73495 4.6088379e-06 -0.00018706513 0.00010944051 9.1451136e-05 -384.73495 0 325700 -384.73495 -384.73495 -2.8581645e-07 -2.8272314e-07 -3.1146263e-07 -2.6326359e-07 -384.73495 0 325754 -384.73495 -384.73495 -4.32272e-09 -8.0058309e-09 -1.7569218e-08 1.2606889e-08 -384.73495 0 Loop time of 0.662815 on 1 procs for 595 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.733470196 -384.734952413 -384.734952413 Force two-norm initial, final = 0.422166 2.78429e-11 Force max component initial, final = 0.38308 2.11416e-11 Final line search alpha, max atom move = 1 2.11416e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51433 | 0.51433 | 0.51433 | 0.0 | 77.60 Neigh | 0.079654 | 0.079654 | 0.079654 | 0.0 | 12.02 Comm | 0.018805 | 0.018805 | 0.018805 | 0.0 | 2.84 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.08 Other | | 0.04937 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325754 -384.76492 -384.76492 -93.259806 78.408672 -86.892599 -271.29549 -384.76492 0 325800 -384.76596 -384.76596 -1.4324154 3.5374412 0.98401446 -8.818702 -384.76596 0 325900 -384.76601 -384.76601 0.4914313 0.22415039 2.0147393 -0.76459581 -384.76601 0 326000 -384.76601 -384.76601 0.14119772 0.029908074 0.31762797 0.076057111 -384.76601 0 326100 -384.76601 -384.76601 0.3150725 0.21833113 0.29713465 0.42975171 -384.76601 0 326200 -384.76601 -384.76601 -0.0017245516 -0.0031724782 -0.0017484161 -0.00025276059 -384.76601 0 326300 -384.76601 -384.76601 -1.5397724e-06 2.1493719e-05 -2.2106637e-05 -4.0063987e-06 -384.76601 0 326400 -384.76601 -384.76601 1.2235881e-08 6.509956e-08 5.4801501e-08 -8.3193419e-08 -384.76601 0 326500 -384.76601 -384.76601 -3.0083193e-08 -2.6445689e-08 -2.9820513e-08 -3.3983378e-08 -384.76601 0 326600 -384.76601 -384.76601 -1.6652536e-10 -1.6011157e-09 2.1260829e-09 -1.0245433e-09 -384.76601 0 326603 -384.76601 -384.76601 -1.2147241e-09 -1.9307267e-09 -2.3823755e-09 6.6892998e-10 -384.76601 0 Loop time of 1.07695 on 1 procs for 849 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.764915718 -384.766011857 -384.766011857 Force two-norm initial, final = 0.366274 4.04203e-12 Force max component initial, final = 0.326425 2.86641e-12 Final line search alpha, max atom move = 1 2.86641e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93965 | 0.93965 | 0.93965 | 0.0 | 87.25 Neigh | 0.025336 | 0.025336 | 0.025336 | 0.0 | 2.35 Comm | 0.024629 | 0.024629 | 0.024629 | 0.0 | 2.29 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.08 Other | | 0.08633 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326603 -384.78699 -384.78699 -63.884196 71.507334 -73.50071 -189.65921 -384.78699 0 326700 -384.78771 -384.78771 0.69685067 1.0964899 1.4399184 -0.4458563 -384.78771 0 326800 -384.78772 -384.78772 -0.0009424261 -0.29110419 0.17340615 0.11487076 -384.78772 0 326900 -384.78772 -384.78772 -0.030430272 -0.044406885 -0.017782598 -0.029101334 -384.78772 0 326904 -384.78772 -384.78772 3.5689195e-05 0.011914452 -0.0098230343 -0.0019843502 -384.78772 0 Loop time of 0.357005 on 1 procs for 301 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.786992117 -384.787716701 -384.787716701 Force two-norm initial, final = 0.26686 2.13365e-05 Force max component initial, final = 0.228166 1.43289e-05 Final line search alpha, max atom move = 1 1.43289e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28697 | 0.28697 | 0.28697 | 0.0 | 80.38 Neigh | 0.035226 | 0.035226 | 0.035226 | 0.0 | 9.87 Comm | 0.0095942 | 0.0095942 | 0.0095942 | 0.0 | 2.69 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.08 Other | | 0.02487 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326904 -384.79674 -384.79674 -27.196606 53.289968 -55.521015 -79.358769 -384.79674 0 327000 -384.79685 -384.79685 -0.35524154 -1.301705 -0.41926001 0.65524038 -384.79685 0 327100 -384.79685 -384.79685 -0.4508722 -0.50534435 -0.43458243 -0.41268983 -384.79685 0 327200 -384.79685 -384.79685 -0.0224522 0.00020926293 0.030931179 -0.098497042 -384.79685 0 327300 -384.79685 -384.79685 0.0061921326 -0.063758466 0.086567891 -0.0042330265 -384.79685 0 327400 -384.79685 -384.79685 0.0082936403 0.0093147333 0.0087469538 0.0068192336 -384.79685 0 327500 -384.79685 -384.79685 0.00014333798 5.0954643e-05 0.00022937314 0.00014968614 -384.79685 0 327600 -384.79685 -384.79685 0.00015853642 0.00018730931 0.00027861529 9.6846577e-06 -384.79685 0 327700 -384.79685 -384.79685 -1.4864614e-07 -1.1668719e-07 -1.0483116e-07 -2.2442008e-07 -384.79685 0 327715 -384.79685 -384.79685 -7.9989088e-09 -1.1955467e-08 -1.2912769e-10 -1.1912132e-08 -384.79685 0 Loop time of 0.979133 on 1 procs for 811 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.796736159 -384.796851839 -384.796851839 Force two-norm initial, final = 0.135938 3.2713e-11 Force max component initial, final = 0.0954619 1.43788e-11 Final line search alpha, max atom move = 1 1.43788e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85685 | 0.85685 | 0.85685 | 0.0 | 87.51 Neigh | 0.013448 | 0.013448 | 0.013448 | 0.0 | 1.37 Comm | 0.037493 | 0.037493 | 0.037493 | 0.0 | 3.83 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.08 Other | | 0.0704 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 327715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327715 -384.79028 -384.79028 20.767808 35.11184 -29.671647 56.86323 -384.79028 0 327800 -384.79035 -384.79035 -0.18221122 0.037125774 -0.56297063 -0.020788786 -384.79035 0 327900 -384.79035 -384.79035 -0.16889908 -0.29252111 -0.13853386 -0.075642271 -384.79035 0 328000 -384.79035 -384.79035 -0.16882786 -0.15648306 -0.12340605 -0.22659448 -384.79035 0 328100 -384.79035 -384.79035 0.072348711 0.066172978 0.095215836 0.055657318 -384.79035 0 328200 -384.79035 -384.79035 0.013978693 -0.059003787 0.072183616 0.02875625 -384.79035 0 328300 -384.79035 -384.79035 8.1693502e-05 9.7928203e-06 6.9623609e-05 0.00016566408 -384.79035 0 328400 -384.79035 -384.79035 0.00011882667 0.00015257994 5.4698823e-05 0.00014920126 -384.79035 0 328500 -384.79035 -384.79035 2.7283837e-08 4.1353424e-08 5.2448707e-08 -1.1950621e-08 -384.79035 0 328568 -384.79035 -384.79035 1.3946953e-08 4.5787247e-08 1.48411e-08 -1.8787488e-08 -384.79035 0 Loop time of 1.19583 on 1 procs for 853 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790280541 -384.790351361 -384.790351361 Force two-norm initial, final = 0.0908769 6.31511e-11 Force max component initial, final = 0.0683989 5.50755e-11 Final line search alpha, max atom move = 1 5.50755e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0808 | 1.0808 | 1.0808 | 0.0 | 90.38 Neigh | 0.0058107 | 0.0058107 | 0.0058107 | 0.0 | 0.49 Comm | 0.025089 | 0.025089 | 0.025089 | 0.0 | 2.10 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.08 Other | | 0.08303 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328568 -384.76782 -384.76782 69.680403 14.35798 -2.3808692 197.0641 -384.76782 0 328600 -384.76833 -384.76833 1.3419778 3.4724375 -1.5349736 2.0884696 -384.76833 0 328700 -384.76837 -384.76837 0.090939006 0.77930557 -0.31052248 -0.19596607 -384.76837 0 328800 -384.76837 -384.76837 -0.90458551 -0.96832686 -0.9758027 -0.76962698 -384.76837 0 328900 -384.76837 -384.76837 -0.42201054 -0.716114 -0.33434278 -0.21557483 -384.76837 0 329000 -384.76837 -384.76837 0.0062773265 -0.18131999 0.35529521 -0.15514324 -384.76837 0 329100 -384.76837 -384.76837 -0.10891258 -0.075234375 -0.13923231 -0.11227107 -384.76837 0 329200 -384.76837 -384.76837 -0.00020582833 -0.0030269911 0.0039607377 -0.0015512316 -384.76837 0 329300 -384.76837 -384.76837 0.00073392331 -0.00068182173 -0.0011816237 0.0040652154 -384.76837 0 329400 -384.76837 -384.76837 5.5638632e-07 8.7602781e-07 4.839372e-07 3.0919394e-07 -384.76837 0 329431 -384.76837 -384.76837 -1.6640438e-08 3.8166819e-08 9.9999127e-09 -9.8088045e-08 -384.76837 0 Loop time of 0.969955 on 1 procs for 863 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 = -384.76782363 -384.76837053 -384.76837053 Force two-norm initial, final = 0.246486 1.27642e-10 Force max component initial, final = 0.237049 1.17978e-10 Final line search alpha, max atom move = 1 1.17978e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82592 | 0.82592 | 0.82592 | 0.0 | 85.15 Neigh | 0.02313 | 0.02313 | 0.02313 | 0.0 | 2.38 Comm | 0.030423 | 0.030423 | 0.030423 | 0.0 | 3.14 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.10 Other | | 0.08938 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329431 -384.73253 -384.73253 110.63511 -8.0589434 22.026824 317.93744 -384.73253 0 329500 -384.73388 -384.73388 3.0029014 23.393786 -17.759154 3.3740721 -384.73388 0 329600 -384.7339 -384.7339 0.50572164 1.6277412 -0.49812551 0.38754919 -384.7339 0 329700 -384.7339 -384.7339 -0.040852466 -0.13831508 -0.1571326 0.17289028 -384.7339 0 329800 -384.7339 -384.7339 -0.040711066 -0.12782591 0.11170218 -0.10600947 -384.7339 0 329900 -384.7339 -384.7339 -0.0032600898 -0.0058278436 -0.0025146475 -0.0014377783 -384.7339 0 330000 -384.7339 -384.7339 -8.5278267e-05 -0.00069558536 0.00097791902 -0.00053816846 -384.7339 0 330100 -384.7339 -384.7339 -9.9539385e-07 5.5052355e-06 1.1029503e-05 -1.952092e-05 -384.7339 0 330200 -384.7339 -384.7339 -5.0893295e-09 -9.0905749e-09 -1.1952042e-08 5.7746288e-09 -384.7339 0 330220 -384.7339 -384.7339 4.4396114e-09 4.5567414e-09 6.1399964e-09 2.6220963e-09 -384.7339 0 Loop time of 1.03721 on 1 procs for 789 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.732529646 -384.7339034 -384.7339034 Force two-norm initial, final = 0.397452 1.57321e-11 Force max component initial, final = 0.382486 7.38774e-12 Final line search alpha, max atom move = 1 7.38774e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85851 | 0.85851 | 0.85851 | 0.0 | 82.77 Neigh | 0.030424 | 0.030424 | 0.030424 | 0.0 | 2.93 Comm | 0.03716 | 0.03716 | 0.03716 | 0.0 | 3.58 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.08 Other | | 0.1101 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 59 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330220 -384.68827 -384.68827 142.39218 -26.180862 42.879142 410.47827 -384.68827 0 330300 -384.69048 -384.69048 -11.68803 -6.5779446 -7.7713717 -20.714773 -384.69048 0 330400 -384.69049 -384.69049 0.077542281 -0.14103901 0.21285958 0.16080627 -384.69049 0 330500 -384.69049 -384.69049 0.36717347 1.0233323 0.51122717 -0.43303906 -384.69049 0 330600 -384.69049 -384.69049 -0.044102226 0.32682708 -0.082997893 -0.37613587 -384.69049 0 330700 -384.69049 -384.69049 0.0017859773 0.0039560745 -0.0037442887 0.0051461463 -384.69049 0 330800 -384.69049 -384.69049 -2.8633672e-05 5.3543467e-05 -4.1711292e-05 -9.7733191e-05 -384.69049 0 330900 -384.69049 -384.69049 4.6573265e-08 8.8423373e-08 -1.5638725e-07 2.0768367e-07 -384.69049 0 331000 -384.69049 -384.69049 -1.9269646e-08 -9.8512145e-09 3.6740648e-08 -8.4698372e-08 -384.69049 0 331022 -384.69049 -384.69049 -6.4959736e-10 -1.6570019e-09 -3.6186807e-10 7.0077923e-11 -384.69049 0 Loop time of 1.03637 on 1 procs for 802 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.688268358 -384.690488095 -384.690488095 Force two-norm initial, final = 0.51508 3.29952e-12 Force max component initial, final = 0.493895 1.9946e-12 Final line search alpha, max atom move = 1 1.9946e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89261 | 0.89261 | 0.89261 | 0.0 | 86.13 Neigh | 0.028341 | 0.028341 | 0.028341 | 0.0 | 2.73 Comm | 0.025275 | 0.025275 | 0.025275 | 0.0 | 2.44 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.09 Other | | 0.08907 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 53 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331022 -384.6397 -384.6397 160.98078 -38.991457 56.979088 464.95472 -384.6397 0 331100 -384.64243 -384.64243 17.556722 48.3976 -10.505168 14.777735 -384.64243 0 331200 -384.64248 -384.64248 -0.72163196 -1.3811075 -0.29190131 -0.49188708 -384.64248 0 331300 -384.64248 -384.64248 0.17822443 0.15264446 0.14998557 0.23204327 -384.64248 0 331400 -384.64248 -384.64248 -0.15740941 -0.11090785 -0.64052656 0.27920617 -384.64248 0 331500 -384.64248 -384.64248 0.00045223355 0.00028212699 -0.0043836411 0.0054582147 -384.64248 0 331600 -384.64248 -384.64248 -0.031859916 -0.025311679 -0.032282376 -0.037985694 -384.64248 0 331700 -384.64248 -384.64248 0.002410118 0.0091955667 0.0076683474 -0.00963356 -384.64248 0 331800 -384.64248 -384.64248 3.1054618e-06 2.6875669e-06 2.502197e-06 4.1266213e-06 -384.64248 0 331900 -384.64248 -384.64248 -2.5149819e-06 -2.651444e-06 -1.9364761e-06 -2.9570255e-06 -384.64248 0 332000 -384.64248 -384.64248 -8.4027307e-08 -1.256945e-07 -1.3104884e-07 4.6614188e-09 -384.64248 0 332100 -384.64248 -384.64248 -1.0901643e-09 -4.3322781e-09 -1.9290066e-09 2.9907918e-09 -384.64248 0 332146 -384.64248 -384.64248 -5.6702188e-09 -3.9257546e-09 -6.718885e-09 -6.3660167e-09 -384.64248 0 Loop time of 1.46159 on 1 procs for 1124 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.639698597 -384.642477464 -384.642477464 Force two-norm initial, final = 0.585015 1.30311e-11 Force max component initial, final = 0.559563 8.0877e-12 Final line search alpha, max atom move = 1 8.0877e-12 Iterations, force evaluations = 1124 2249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2468 | 1.2468 | 1.2468 | 0.0 | 85.30 Neigh | 0.046651 | 0.046651 | 0.046651 | 0.0 | 3.19 Comm | 0.03413 | 0.03413 | 0.03413 | 0.0 | 2.34 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.0012023 | 0.0012023 | 0.0012023 | 0.0 | 0.08 Other | | 0.1326 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 89 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332146 -384.5916 -384.5916 163.72691 -51.02452 63.181476 479.02377 -384.5916 0 332200 -384.59443 -384.59443 -10.001515 -0.55889256 -8.7310429 -20.714609 -384.59443 0 332300 -384.59451 -384.59451 0.18676676 0.28547593 0.3570354 -0.082211045 -384.59451 0 332400 -384.59451 -384.59451 0.064300065 0.46345487 0.21602287 -0.48657755 -384.59451 0 332500 -384.59451 -384.59451 -0.23548216 -0.21651772 -0.24828461 -0.24164414 -384.59451 0 332600 -384.59451 -384.59451 0.0082851518 0.0089110789 0.024676775 -0.0087323987 -384.59451 0 332700 -384.59451 -384.59451 2.7993391e-05 5.8727836e-05 5.8624298e-05 -3.337196e-05 -384.59451 0 332800 -384.59451 -384.59451 1.4746749e-06 5.592701e-06 3.3278023e-06 -4.4964787e-06 -384.59451 0 332820 -384.59451 -384.59451 1.7141647e-06 1.6174216e-06 1.3723087e-06 2.152764e-06 -384.59451 0 Loop time of 0.863084 on 1 procs for 674 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.59160041 -384.594508588 -384.594508588 Force two-norm initial, final = 0.604367 3.66294e-09 Force max component initial, final = 0.576639 2.59098e-09 Final line search alpha, max atom move = 1 2.59098e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72641 | 0.72641 | 0.72641 | 0.0 | 84.16 Neigh | 0.036922 | 0.036922 | 0.036922 | 0.0 | 4.28 Comm | 0.019396 | 0.019396 | 0.019396 | 0.0 | 2.25 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.07 Other | | 0.07959 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 83 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332820 -384.54593 -384.54593 159.74158 -49.891762 64.664356 464.45214 -384.54593 0 332900 -384.54829 -384.54829 0.17847367 2.1152542 0.18950414 -1.7693373 -384.54829 0 333000 -384.5483 -384.5483 -0.40149378 -0.31924977 -0.51662059 -0.36861097 -384.5483 0 333100 -384.5483 -384.5483 0.036870013 -0.065605152 0.14032347 0.035891726 -384.5483 0 333200 -384.5483 -384.5483 -0.0052031762 -0.0039970417 -0.025200243 0.013587756 -384.5483 0 333300 -384.5483 -384.5483 0.022616778 0.025205375 0.0086531291 0.03399183 -384.5483 0 333329 -384.5483 -384.5483 -0.018636764 -0.023270276 -0.014030432 -0.018609585 -384.5483 0 Loop time of 0.696421 on 1 procs for 509 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.545931298 -384.548300863 -384.548300863 Force two-norm initial, final = 0.586302 3.99993e-05 Force max component initial, final = 0.559247 2.8033e-05 Final line search alpha, max atom move = 1 2.8033e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57612 | 0.57612 | 0.57612 | 0.0 | 82.73 Neigh | 0.027014 | 0.027014 | 0.027014 | 0.0 | 3.88 Comm | 0.015715 | 0.015715 | 0.015715 | 0.0 | 2.26 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.07 Other | | 0.07696 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333329 -384.50475 -384.50475 146.08442 -47.515803 60.989133 424.77993 -384.50475 0 333400 -384.50696 -384.50696 2.5945 3.9274513 1.5183687 2.3376801 -384.50696 0 333500 -384.507 -384.507 -2.2849129 -2.2331469 -3.1818797 -1.4397122 -384.507 0 333600 -384.507 -384.507 -0.14872486 -0.2281894 -0.29466183 0.076676666 -384.507 0 333700 -384.507 -384.507 -0.020282577 -0.021709684 -0.020201118 -0.018936929 -384.507 0 333800 -384.507 -384.507 1.040126e-06 -1.1922664e-05 0.0001643037 -0.00014926066 -384.507 0 333900 -384.507 -384.507 -3.1160567e-09 -2.2444222e-08 -5.9649184e-09 1.9060971e-08 -384.507 0 333981 -384.507 -384.507 2.3507931e-09 -1.0266174e-09 4.8437141e-09 3.2352826e-09 -384.507 0 Loop time of 0.661038 on 1 procs for 652 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 = -384.504753842 -384.506998446 -384.506998446 Force two-norm initial, final = 0.536555 7.48378e-12 Force max component initial, final = 0.511616 5.83513e-12 Final line search alpha, max atom move = 1 5.83513e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55659 | 0.55659 | 0.55659 | 0.0 | 84.20 Neigh | 0.033241 | 0.033241 | 0.033241 | 0.0 | 5.03 Comm | 0.018528 | 0.018528 | 0.018528 | 0.0 | 2.80 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.09 Other | | 0.05195 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 77 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333981 -384.4696 -384.4696 128.08239 -40.6439 54.429515 370.46157 -384.4696 0 334000 -384.47108 -384.47108 19.102788 26.065244 5.4227385 25.820381 -384.47108 0 334100 -384.47128 -384.47128 0.17025009 -0.84450053 0.39138251 0.9638683 -384.47128 0 334200 -384.47129 -384.47129 -3.5310318 -4.3783085 -2.0289984 -4.1857885 -384.47129 0 334300 -384.47129 -384.47129 -0.0037771165 -0.0094448627 0.0061269098 -0.0080133966 -384.47129 0 334388 -384.47129 -384.47129 2.7822483e-07 5.3977789e-06 -4.2042708e-06 -3.5883362e-07 -384.47129 0 Loop time of 0.497037 on 1 procs for 407 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.469597902 -384.471293947 -384.471293947 Force two-norm initial, final = 0.467788 3.888e-08 Force max component initial, final = 0.446307 7.68693e-09 Final line search alpha, max atom move = 1 7.68693e-09 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42473 | 0.42473 | 0.42473 | 0.0 | 85.45 Neigh | 0.025646 | 0.025646 | 0.025646 | 0.0 | 5.16 Comm | 0.0123 | 0.0123 | 0.0123 | 0.0 | 2.47 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.07 Other | | 0.03391 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334388 -384.4412 -384.4412 104.83671 -33.328767 45.141358 302.69753 -384.4412 0 334400 -384.44213 -384.44213 -19.632275 -29.415092 -56.10464 26.622906 -384.44213 0 334500 -384.44234 -384.44234 1.2171857 1.0748158 1.6476205 0.92912089 -384.44234 0 334600 -384.44234 -384.44234 0.057958119 -0.30011883 0.27929728 0.19469591 -384.44234 0 334700 -384.44234 -384.44234 -0.37005513 0.074488458 -0.44297186 -0.74168199 -384.44234 0 334800 -384.44234 -384.44234 0.25573003 0.31386777 0.39895045 0.054371885 -384.44234 0 334833 -384.44234 -384.44234 -0.0007536415 -0.003867224 -0.0036671814 0.0052734809 -384.44234 0 Loop time of 0.459559 on 1 procs for 445 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.441201615 -384.442337413 -384.442337413 Force two-norm initial, final = 0.382253 3.31947e-05 Force max component initial, final = 0.364753 8.17982e-06 Final line search alpha, max atom move = 1 8.17982e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38212 | 0.38212 | 0.38212 | 0.0 | 83.15 Neigh | 0.026535 | 0.026535 | 0.026535 | 0.0 | 5.77 Comm | 0.013477 | 0.013477 | 0.013477 | 0.0 | 2.93 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.09 Other | | 0.03692 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334833 -384.41992 -384.41992 79.245561 -24.958927 34.425887 228.26972 -384.41992 0 334900 -384.42056 -384.42056 -8.5701636 -13.48222 -7.6354435 -4.5928277 -384.42056 0 335000 -384.42057 -384.42057 0.002002087 0.020698395 -0.01731302 0.0026208855 -384.42057 0 335100 -384.42057 -384.42057 -0.019976131 -0.024510017 -0.014723333 -0.020695042 -384.42057 0 335200 -384.42057 -384.42057 -5.8625797e-05 -0.00033065121 0.00018879337 -3.4019557e-05 -384.42057 0 335300 -384.42057 -384.42057 -3.391321e-08 1.6397556e-06 -1.7552598e-06 1.3764582e-08 -384.42057 0 335400 -384.42057 -384.42057 -4.2426126e-09 2.602145e-10 -1.6832533e-09 -1.1304799e-08 -384.42057 0 335420 -384.42057 -384.42057 -7.64424e-10 -7.058617e-10 6.5837195e-10 -2.2457822e-09 -384.42057 0 Loop time of 0.672132 on 1 procs for 587 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 = -384.419920824 -384.42057234 -384.42057234 Force two-norm initial, final = 0.288275 5.02187e-12 Force max component initial, final = 0.27512 2.70656e-12 Final line search alpha, max atom move = 1 2.70656e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56369 | 0.56369 | 0.56369 | 0.0 | 83.87 Neigh | 0.023999 | 0.023999 | 0.023999 | 0.0 | 3.57 Comm | 0.018155 | 0.018155 | 0.018155 | 0.0 | 2.70 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.09 Other | | 0.06556 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335420 -384.40577 -384.40577 53.008478 -15.907446 22.658495 152.27439 -384.40577 0 335500 -384.40606 -384.40606 -15.319497 -18.366707 -10.742688 -16.849096 -384.40606 0 335600 -384.40606 -384.40606 -0.080380162 0.40099999 -0.27848316 -0.36365732 -384.40606 0 335700 -384.40606 -384.40606 -0.1655005 -0.27475424 -0.049333336 -0.17241392 -384.40606 0 335800 -384.40607 -384.40607 -0.069588566 -0.062993446 -0.053937788 -0.091834463 -384.40607 0 335900 -384.40607 -384.40607 -0.0049906667 -0.0052348189 -0.0080218748 -0.0017153065 -384.40607 0 336000 -384.40607 -384.40607 -0.0007215728 -0.00078885777 -0.00056672139 -0.00080913924 -384.40607 0 336100 -384.40607 -384.40607 -8.3969936e-06 -7.7770484e-06 -8.290853e-06 -9.1230796e-06 -384.40607 0 336200 -384.40607 -384.40607 -5.9580555e-08 -5.914373e-08 -5.1093534e-08 -6.85044e-08 -384.40607 0 336247 -384.40607 -384.40607 -9.9780681e-08 -1.1814531e-07 -1.2776637e-07 -5.3430362e-08 -384.40607 0 Loop time of 0.937992 on 1 procs for 827 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.40577412 -384.406065056 -384.406065056 Force two-norm initial, final = 0.19207 2.19939e-10 Force max component initial, final = 0.183555 1.54026e-10 Final line search alpha, max atom move = 1 1.54026e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82499 | 0.82499 | 0.82499 | 0.0 | 87.95 Neigh | 0.019652 | 0.019652 | 0.019652 | 0.0 | 2.10 Comm | 0.022742 | 0.022742 | 0.022742 | 0.0 | 2.42 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.09 Other | | 0.06955 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 43 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336247 -384.39907 -384.39907 25.324511 -7.3476652 10.575968 72.74523 -384.39907 0 336300 -384.39914 -384.39914 -0.1189407 -0.52722664 -0.1882978 0.35870236 -384.39914 0 336400 -384.39914 -384.39914 0.12539696 0.60752154 -0.18393515 -0.047395515 -384.39914 0 336500 -384.39914 -384.39914 -0.0043039073 0.013654699 -0.037236727 0.010670306 -384.39914 0 336521 -384.39914 -384.39914 0.0002932966 0.00097787173 0.00032781749 -0.00042579941 -384.39914 0 Loop time of 0.300141 on 1 procs for 274 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.399069382 -384.399141091 -384.399141091 Force two-norm initial, final = 0.0918248 4.79123e-06 Force max component initial, final = 0.0876976 1.17895e-06 Final line search alpha, max atom move = 1 1.17895e-06 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25698 | 0.25698 | 0.25698 | 0.0 | 85.62 Neigh | 0.010637 | 0.010637 | 0.010637 | 0.0 | 3.54 Comm | 0.008199 | 0.008199 | 0.008199 | 0.0 | 2.73 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.09 Other | | 0.02401 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 336521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336521 -384.39995 -384.39995 -2.8686872 0.99419062 -1.2315885 -8.3686637 -384.39995 0 336600 -384.39996 -384.39996 0.6694358 1.2642344 1.5910318 -0.84695881 -384.39996 0 336700 -384.39996 -384.39996 -0.63326308 -0.93618089 -1.1499078 0.1862995 -384.39996 0 336800 -384.39996 -384.39996 0.0095347212 0.38928861 -0.11787088 -0.24281357 -384.39996 0 336900 -384.39996 -384.39996 0.0040669298 0.011047255 0.017127847 -0.015974312 -384.39996 0 337000 -384.39996 -384.39996 0.00090492305 -0.00054271906 0.0012838068 0.0019736814 -384.39996 0 337043 -384.39996 -384.39996 -0.00070854294 0.0018259624 -0.00046678781 -0.0034848034 -384.39996 0 Loop time of 0.575803 on 1 procs for 522 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.399952912 -384.399959949 -384.399959949 Force two-norm initial, final = 0.0124304 5.02509e-06 Force max component initial, final = 0.0100893 4.2013e-06 Final line search alpha, max atom move = 1 4.2013e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51522 | 0.51522 | 0.51522 | 0.0 | 89.48 Neigh | 0.002687 | 0.002687 | 0.002687 | 0.0 | 0.47 Comm | 0.013681 | 0.013681 | 0.013681 | 0.0 | 2.38 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.08 Other | | 0.04363 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 337043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337043 -384.40804 -384.40804 -29.080967 10.619108 -12.473755 -85.388253 -384.40804 0 337100 -384.40813 -384.40813 0.72404419 1.04116 -1.4723815 2.603354 -384.40813 0 337200 -384.40814 -384.40814 0.045545465 -0.13878372 0.23412873 0.041291384 -384.40814 0 337300 -384.40814 -384.40814 0.50934784 0.90362533 -0.052220003 0.67663818 -384.40814 0 337400 -384.40814 -384.40814 0.020849046 0.013429203 0.018839864 0.03027807 -384.40814 0 337500 -384.40814 -384.40814 -1.9049188e-07 -1.0313634e-06 5.330992e-06 -4.8711042e-06 -384.40814 0 337600 -384.40814 -384.40814 -2.3733686e-06 -2.245242e-06 -2.380718e-06 -2.4941459e-06 -384.40814 0 337627 -384.40814 -384.40814 -6.1362778e-08 3.8581498e-07 -4.0058549e-07 -1.6931783e-07 -384.40814 0 Loop time of 0.645903 on 1 procs for 584 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.408039307 -384.408138952 -384.408138952 Force two-norm initial, final = 0.108038 7.54566e-10 Force max component initial, final = 0.102944 4.8292e-10 Final line search alpha, max atom move = 1 4.8292e-10 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56339 | 0.56339 | 0.56339 | 0.0 | 87.23 Neigh | 0.011747 | 0.011747 | 0.011747 | 0.0 | 1.82 Comm | 0.016943 | 0.016943 | 0.016943 | 0.0 | 2.62 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.09 Other | | 0.05314 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 337627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337627 -384.42316 -384.42316 -53.867076 20.19663 -23.862132 -157.93573 -384.42316 0 337700 -384.4235 -384.4235 0.66402717 -0.7211854 2.6850647 0.028202189 -384.4235 0 337800 -384.4235 -384.4235 0.50607968 0.65461905 1.4238362 -0.56021619 -384.4235 0 337900 -384.4235 -384.4235 0.12389579 -0.23655562 0.27917317 0.32906983 -384.4235 0 338000 -384.4235 -384.4235 0.00050627321 0.018590803 0.15177105 -0.16884303 -384.4235 0 338100 -384.4235 -384.4235 0.00011695537 -0.00206501 0.0010150699 0.0014008063 -384.4235 0 338200 -384.4235 -384.4235 8.6913396e-06 9.9905612e-05 2.7610022e-05 -0.00010144162 -384.4235 0 338300 -384.4235 -384.4235 4.7972624e-07 2.2909785e-07 7.6594316e-07 4.441377e-07 -384.4235 0 338389 -384.4235 -384.4235 2.1658546e-10 8.9876917e-09 -4.2018567e-09 -4.1360786e-09 -384.4235 0 Loop time of 0.946357 on 1 procs for 762 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.423163917 -384.42349922 -384.42349922 Force two-norm initial, final = 0.199937 2.62206e-11 Force max component initial, final = 0.190396 1.08331e-11 Final line search alpha, max atom move = 1 1.08331e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81352 | 0.81352 | 0.81352 | 0.0 | 85.96 Neigh | 0.015681 | 0.015681 | 0.015681 | 0.0 | 1.66 Comm | 0.020874 | 0.020874 | 0.020874 | 0.0 | 2.21 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.08 Other | | 0.09541 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338389 -384.44606 -384.44606 -80.679822 25.494386 -36.017537 -231.51631 -384.44606 0 338400 -384.44659 -384.44659 -100.9026 -65.698365 -87.528484 -149.48094 -384.44659 0 338500 -384.44677 -384.44677 5.7028498 -10.11644 6.0263711 21.198619 -384.44677 0 338600 -384.44678 -384.44678 0.7690467 1.6892005 -0.09707549 0.71501506 -384.44678 0 338700 -384.44678 -384.44678 0.033625021 -0.040311808 -0.064764304 0.20595118 -384.44678 0 338765 -384.44678 -384.44678 0.0015088555 0.0061921752 -0.00016640328 -0.0014992053 -384.44678 0 Loop time of 0.386264 on 1 procs for 376 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 = -384.446061382 -384.446778186 -384.446778186 Force two-norm initial, final = 0.292511 1.64541e-05 Force max component initial, final = 0.279069 7.46223e-06 Final line search alpha, max atom move = 1 7.46223e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30963 | 0.30963 | 0.30963 | 0.0 | 80.16 Neigh | 0.033798 | 0.033798 | 0.033798 | 0.0 | 8.75 Comm | 0.011954 | 0.011954 | 0.011954 | 0.0 | 3.09 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.09 Other | | 0.03045 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338765 -384.47638 -384.47638 -104.92427 30.093803 -45.527383 -299.33924 -384.47638 0 338800 -384.47747 -384.47747 14.273157 13.758009 28.664752 0.39670925 -384.47747 0 338900 -384.47758 -384.47758 0.90862989 1.1830986 2.7253758 -1.1825847 -384.47758 0 339000 -384.47758 -384.47758 0.5797107 0.86243441 0.097204849 0.77949285 -384.47758 0 339100 -384.47758 -384.47758 1.2212427 2.5500789 1.2838223 -0.17017296 -384.47758 0 339200 -384.47758 -384.47758 -0.00094711957 -0.021411302 -0.0043334524 0.022903395 -384.47758 0 339300 -384.47758 -384.47758 -0.009388153 -0.011387061 -0.012859259 -0.0039181387 -384.47758 0 339400 -384.47758 -384.47758 0.00032173589 0.00054402054 0.00040725164 1.3935477e-05 -384.47758 0 339463 -384.47758 -384.47758 -2.5021293e-05 -3.6047606e-05 -2.9696998e-05 -9.3192747e-06 -384.47758 0 Loop time of 0.863109 on 1 procs for 698 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.476381328 -384.477580985 -384.477580985 Force two-norm initial, final = 0.377564 6.38621e-08 Force max component initial, final = 0.360765 4.34311e-08 Final line search alpha, max atom move = 1 4.34311e-08 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74162 | 0.74162 | 0.74162 | 0.0 | 85.92 Neigh | 0.035885 | 0.035885 | 0.035885 | 0.0 | 4.16 Comm | 0.021698 | 0.021698 | 0.021698 | 0.0 | 2.51 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.08 Other | | 0.06309 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339463 -384.51294 -384.51294 -123.41947 36.229355 -52.315308 -354.17246 -384.51294 0 339500 -384.51449 -384.51449 -5.3850464 35.911217 -2.5851822 -49.481174 -384.51449 0 339600 -384.51465 -384.51465 -1.8689342 0.41536346 -9.532626 3.51046 -384.51465 0 339700 -384.51466 -384.51466 -0.026424396 -0.049683852 -0.32737807 0.29778873 -384.51466 0 339800 -384.51466 -384.51466 0.032804885 0.053496166 0.037743267 0.0071752225 -384.51466 0 339900 -384.51466 -384.51466 0.01160729 0.008842936 0.014381283 0.01159765 -384.51466 0 340000 -384.51466 -384.51466 1.1245638e-05 5.6848839e-06 1.1634161e-05 1.641787e-05 -384.51466 0 340086 -384.51466 -384.51466 4.402626e-07 9.991623e-08 6.162754e-07 6.0459618e-07 -384.51466 0 Loop time of 0.662713 on 1 procs for 623 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 = -384.512942522 -384.514658874 -384.514658874 Force two-norm initial, final = 0.446768 1.05518e-09 Force max component initial, final = 0.426764 7.42438e-10 Final line search alpha, max atom move = 1 7.42438e-10 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55032 | 0.55032 | 0.55032 | 0.0 | 83.04 Neigh | 0.041072 | 0.041072 | 0.041072 | 0.0 | 6.20 Comm | 0.019534 | 0.019534 | 0.019534 | 0.0 | 2.95 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.09 Other | | 0.05103 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340086 -384.55519 -384.55519 -139.15092 39.792301 -57.780223 -399.46484 -384.55519 0 340100 -384.55692 -384.55692 -96.928044 -141.67977 -97.551511 -51.552851 -384.55692 0 340200 -384.5574 -384.5574 -3.4772252 8.1169427 -3.7500073 -14.798611 -384.5574 0 340300 -384.55741 -384.55741 0.040265548 0.0024403679 0.068776862 0.049579413 -384.55741 0 340400 -384.55741 -384.55741 4.2600336e-05 0.041774486 -0.015775949 -0.025870736 -384.55741 0 340500 -384.55741 -384.55741 0.006553598 -0.0089878404 0.029935935 -0.0012873006 -384.55741 0 340600 -384.55741 -384.55741 0.0026304902 -0.0057209229 0.011877831 0.0017345629 -384.55741 0 340700 -384.55741 -384.55741 0.00026730647 0.00036154627 0.00017043077 0.00026994237 -384.55741 0 340800 -384.55741 -384.55741 4.488298e-07 5.9847792e-06 -5.429086e-06 7.9079622e-07 -384.55741 0 340900 -384.55741 -384.55741 -2.5791918e-09 -1.5054718e-08 9.8177846e-11 7.2189647e-09 -384.55741 0 340920 -384.55741 -384.55741 -2.5294062e-08 -4.0247295e-08 -9.3447847e-09 -2.6290105e-08 -384.55741 0 Loop time of 0.849356 on 1 procs for 834 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.555189873 -384.557408233 -384.557408233 Force two-norm initial, final = 0.503736 5.92737e-11 Force max component initial, final = 0.481225 4.84637e-11 Final line search alpha, max atom move = 1 4.84637e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72599 | 0.72599 | 0.72599 | 0.0 | 85.48 Neigh | 0.027812 | 0.027812 | 0.027812 | 0.0 | 3.27 Comm | 0.024528 | 0.024528 | 0.024528 | 0.0 | 2.89 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.09 Other | | 0.07005 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340920 -384.6017 -384.6017 -149.29628 40.78012 -60.02912 -428.63984 -384.6017 0 340923 -384.60186 -384.60186 19.137569 39.621627 13.861868 3.9292124 -384.60186 0 Loop time of 0.0207179 on 1 procs for 3 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 = -384.601704956 -384.601858685 -384.601858685 Force two-norm initial, final = 0.540204 0.141312 Force max component initial, final = 0.516237 0.0476987 Final line search alpha, max atom move = 3.99874e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017727 | 0.017727 | 0.017727 | 0.0 | 85.56 Neigh | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 3.67 Comm | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.12 Other | | 0.001619 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340923 -384.64282 -384.64282 -119.53385 74.864985 -39.320508 -394.14602 -384.64282 0 341000 -384.6525 -384.6525 17.819375 40.667624 42.96717 -30.176668 -384.6525 0 341100 -384.65269 -384.65269 14.921975 31.080343 0.6838175 13.001764 -384.65269 0 341200 -384.65269 -384.65269 2.0150368 1.7938958 2.6775218 1.5736927 -384.65269 0 341300 -384.65269 -384.65269 -0.66033923 -0.74678754 -0.31794149 -0.91628867 -384.65269 0 341400 -384.65269 -384.65269 -0.0079478714 -0.050205823 0.050175253 -0.023813044 -384.65269 0 341500 -384.65269 -384.65269 0.0095605479 -0.014052295 0.01022989 0.032504048 -384.65269 0 341600 -384.65269 -384.65269 -0.0054278968 -0.005040122 -0.0054071571 -0.0058364114 -384.65269 0 341700 -384.65269 -384.65269 -9.6582485e-05 -4.4340383e-05 -2.4980608e-05 -0.00022042646 -384.65269 0 341800 -384.65269 -384.65269 2.5588705e-08 1.3089556e-07 2.6591645e-08 -8.0721093e-08 -384.65269 0 341900 -384.65269 -384.65269 -9.1075048e-09 -1.0056075e-08 -7.8420344e-09 -9.4244053e-09 -384.65269 0 341911 -384.65269 -384.65269 -1.7386611e-09 -1.1495773e-09 -3.2395124e-10 -3.7424548e-09 -384.65269 0 Loop time of 1.47398 on 1 procs for 988 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.642822757 -384.652693924 -384.652693924 Force two-norm initial, final = 0.548414 5.08034e-12 Force max component initial, final = 0.474589 4.50672e-12 Final line search alpha, max atom move = 1 4.50672e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2302 | 1.2302 | 1.2302 | 0.0 | 83.46 Neigh | 0.048996 | 0.048996 | 0.048996 | 0.0 | 3.32 Comm | 0.04624 | 0.04624 | 0.04624 | 0.0 | 3.14 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.07 Other | | 0.1473 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 116 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341911 -384.69748 -384.69748 -145.2142 30.939583 -50.562867 -416.0193 -384.69748 0 342000 -384.69995 -384.69995 -0.48056204 12.341855 -13.393478 -0.3900634 -384.69995 0 342100 -384.7 -384.7 1.8349844 1.5526137 1.6757588 2.2765809 -384.7 0 342200 -384.7 -384.7 0.24862596 0.19194034 0.19205805 0.36187949 -384.7 0 342300 -384.7 -384.7 0.00065809747 8.6109622e-05 0.0011945459 0.00069363691 -384.7 0 342400 -384.7 -384.7 6.3410372e-07 4.9177819e-07 1.1322344e-06 2.7829859e-07 -384.7 0 342500 -384.7 -384.7 -1.7256634e-09 -5.9722259e-09 -2.7419554e-09 3.537191e-09 -384.7 0 342504 -384.7 -384.7 -9.8959047e-09 -3.2608468e-09 -1.7821674e-08 -8.6051931e-09 -384.7 0 Loop time of 0.722166 on 1 procs for 593 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.697482107 -384.69999756 -384.69999756 Force two-norm initial, final = 0.522828 2.62236e-11 Force max component initial, final = 0.500768 2.14479e-11 Final line search alpha, max atom move = 1 2.14479e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57077 | 0.57077 | 0.57077 | 0.0 | 79.04 Neigh | 0.081092 | 0.081092 | 0.081092 | 0.0 | 11.23 Comm | 0.018533 | 0.018533 | 0.018533 | 0.0 | 2.57 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.08 Other | | 0.05108 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342504 -384.73985 -384.73985 -126.94434 19.123403 -36.757477 -363.19895 -384.73985 0 342600 -384.74178 -384.74178 -3.3048476 -4.6994267 1.3134743 -6.5285905 -384.74178 0 342700 -384.74179 -384.74179 -0.62325331 -0.31347104 -1.2016653 -0.35462361 -384.74179 0 342800 -384.74179 -384.74179 -0.50120019 0.21042894 -1.1239171 -0.59011243 -384.74179 0 342900 -384.74179 -384.74179 -0.019869083 0.051932747 -0.083162202 -0.028377795 -384.74179 0 343000 -384.74179 -384.74179 -0.010662017 -0.0069478359 -0.021435262 -0.0036029525 -384.74179 0 343100 -384.74179 -384.74179 -0.0094769957 0.0015394364 -0.013885958 -0.016084465 -384.74179 0 343200 -384.74179 -384.74179 -0.0011405246 -0.0029990205 -0.00062170177 0.00019914842 -384.74179 0 343300 -384.74179 -384.74179 -6.2352431e-05 0.0008334131 -0.0010483094 2.7839037e-05 -384.74179 0 343400 -384.74179 -384.74179 1.4866435e-06 2.2828588e-06 2.5614648e-06 -3.8439301e-07 -384.74179 0 343500 -384.74179 -384.74179 8.4695408e-08 6.0913706e-08 1.3367729e-07 5.9495229e-08 -384.74179 0 343600 -384.74179 -384.74179 -3.1852915e-10 3.2133707e-09 -4.864193e-10 -3.6825389e-09 -384.74179 0 343616 -384.74179 -384.74179 -5.5689704e-09 -1.2107961e-08 -1.5417926e-08 1.0818976e-08 -384.74179 0 Loop time of 1.09039 on 1 procs for 1112 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 = -384.739850244 -384.741787557 -384.741787557 Force two-norm initial, final = 0.455204 2.90225e-11 Force max component initial, final = 0.437081 1.85509e-11 Final line search alpha, max atom move = 1 1.85509e-11 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94302 | 0.94302 | 0.94302 | 0.0 | 86.48 Neigh | 0.022076 | 0.022076 | 0.022076 | 0.0 | 2.02 Comm | 0.030406 | 0.030406 | 0.030406 | 0.0 | 2.79 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.09 Other | | 0.09362 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343616 -384.77296 -384.77296 -98.267001 0.24703955 -16.556568 -278.49147 -384.77296 0 343700 -384.77409 -384.77409 -0.39844419 -0.7005807 -0.96229074 0.46753888 -384.77409 0 343800 -384.7741 -384.7741 -0.18542966 -0.28435812 -0.53068758 0.2587567 -384.7741 0 343900 -384.7741 -384.7741 0.3040093 0.35578746 0.31579663 0.24044383 -384.7741 0 344000 -384.7741 -384.7741 -0.034679678 -0.064488614 -0.029811001 -0.0097394203 -384.7741 0 344100 -384.7741 -384.7741 0.0067220377 0.035118361 0.01528437 -0.030236617 -384.7741 0 344200 -384.7741 -384.7741 0.012436948 0.02170946 0.012729051 0.0028723343 -384.7741 0 344300 -384.7741 -384.7741 0.0039171166 0.0049282164 0.003973109 0.0028500245 -384.7741 0 344400 -384.7741 -384.7741 -4.1264374e-05 -2.7266153e-05 -0.00011154828 1.5021316e-05 -384.7741 0 344462 -384.7741 -384.7741 -1.3795542e-08 2.3679375e-08 -3.967921e-08 -2.5386792e-08 -384.7741 0 Loop time of 0.820385 on 1 procs for 846 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 = -384.77296143 -384.77410075 -384.77410075 Force two-norm initial, final = 0.347647 8.79315e-11 Force max component initial, final = 0.335073 4.77334e-11 Final line search alpha, max atom move = 1 4.77334e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70538 | 0.70538 | 0.70538 | 0.0 | 85.98 Neigh | 0.021077 | 0.021077 | 0.021077 | 0.0 | 2.57 Comm | 0.023379 | 0.023379 | 0.023379 | 0.0 | 2.85 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.10 Other | | 0.06957 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344462 -384.79239 -384.79239 -57.384882 -18.910027 8.7732244 -162.01784 -384.79239 0 344500 -384.79276 -384.79276 4.0717881 4.2611821 5.6832717 2.2709104 -384.79276 0 344600 -384.79278 -384.79278 0.79782776 0.38521464 1.2147242 0.7935445 -384.79278 0 344700 -384.79278 -384.79278 0.076283603 -0.0096041604 0.2542195 -0.015764525 -384.79278 0 344800 -384.79278 -384.79278 0.052227187 0.10038811 0.03562946 0.020663993 -384.79278 0 344900 -384.79278 -384.79278 1.809649e-05 1.9371962e-05 1.6301739e-05 1.8615771e-05 -384.79278 0 344946 -384.79278 -384.79278 6.9864267e-09 6.003501e-08 -3.7107062e-08 -1.968668e-09 -384.79278 0 Loop time of 0.483015 on 1 procs for 484 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.792386827 -384.792783393 -384.792783393 Force two-norm initial, final = 0.203767 2.29593e-10 Force max component initial, final = 0.194906 7.2212e-11 Final line search alpha, max atom move = 1 7.2212e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41123 | 0.41123 | 0.41123 | 0.0 | 85.14 Neigh | 0.016026 | 0.016026 | 0.016026 | 0.0 | 3.32 Comm | 0.014273 | 0.014273 | 0.014273 | 0.0 | 2.95 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.09 Other | | 0.04095 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 344946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344946 -384.79604 -384.79604 -11.158571 -43.23575 36.46337 -26.703334 -384.79604 0 345000 -384.79607 -384.79607 -0.31649134 -0.026849258 -0.016356289 -0.90626847 -384.79607 0 345100 -384.79607 -384.79607 -0.77295381 -0.87972799 -1.3980731 -0.041060321 -384.79607 0 345200 -384.79607 -384.79607 -0.035077191 0.042375618 -0.05245873 -0.09514846 -384.79607 0 345293 -384.79607 -384.79607 0.017543409 0.016501966 0.040344942 -0.0042166804 -384.79607 0 Loop time of 0.357116 on 1 procs for 347 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.796037572 -384.796073 -384.796073 Force two-norm initial, final = 0.0768361 5.33883e-05 Force max component initial, final = 0.0520078 4.85259e-05 Final line search alpha, max atom move = 1 4.85259e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31286 | 0.31286 | 0.31286 | 0.0 | 87.61 Neigh | 0.0055964 | 0.0055964 | 0.0055964 | 0.0 | 1.57 Comm | 0.0094023 | 0.0094023 | 0.0094023 | 0.0 | 2.63 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.09 Other | | 0.02887 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 345293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345293 -384.78432 -384.78432 34.548674 -62.600516 61.523786 104.72275 -384.78432 0 345300 -384.78445 -384.78445 -10.171013 -13.840197 -8.5565643 -8.116278 -384.78445 0 345400 -384.7845 -384.7845 0.10635795 -0.095324365 0.25870403 0.15569417 -384.7845 0 345500 -384.7845 -384.7845 0.20777484 -0.39994446 0.42025226 0.60301673 -384.7845 0 345600 -384.7845 -384.7845 0.073373162 0.21667427 0.080922226 -0.077477014 -384.7845 0 345700 -384.7845 -384.7845 -0.11917479 0.049038387 -0.13145924 -0.27510351 -384.7845 0 345800 -384.7845 -384.7845 0.0021769431 0.013238833 0.0038614975 -0.010569502 -384.7845 0 345900 -384.7845 -384.7845 -1.3689117e-05 3.1667536e-06 -8.6310865e-05 4.2076761e-05 -384.7845 0 346000 -384.7845 -384.7845 5.9321306e-08 1.4118088e-06 -3.7220868e-07 -8.6163623e-07 -384.7845 0 346100 -384.7845 -384.7845 -2.0288476e-09 7.084178e-09 -3.7648613e-10 -1.2794235e-08 -384.7845 0 346145 -384.7845 -384.7845 -6.3032476e-09 -4.4080614e-09 -4.5131877e-10 -1.4050363e-08 -384.7845 0 Loop time of 0.843887 on 1 procs for 852 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 = -384.784315574 -384.784499574 -384.784499574 Force two-norm initial, final = 0.168417 2.03343e-11 Force max component initial, final = 0.125968 1.68997e-11 Final line search alpha, max atom move = 1 1.68997e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73578 | 0.73578 | 0.73578 | 0.0 | 87.19 Neigh | 0.013119 | 0.013119 | 0.013119 | 0.0 | 1.55 Comm | 0.02327 | 0.02327 | 0.02327 | 0.0 | 2.76 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.10 Other | | 0.07069 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 346145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346145 -384.75957 -384.75957 75.531008 -78.639538 82.984709 222.24785 -384.75957 0 346200 -384.76024 -384.76024 0.75524224 -11.568283 1.2448388 12.58917 -384.76024 0 346300 -384.76027 -384.76027 -0.63764354 -0.74391544 -0.61406307 -0.55495212 -384.76027 0 346400 -384.76027 -384.76027 -0.22428829 -0.091098353 -0.34862934 -0.23313718 -384.76027 0 346500 -384.76027 -384.76027 0.012660408 0.02571808 0.013543268 -0.0012801252 -384.76027 0 346600 -384.76027 -384.76027 0.00014938337 9.1288405e-05 -0.00055378938 0.00091065109 -384.76027 0 346700 -384.76027 -384.76027 1.4418395e-05 0.00012968925 0.00011536744 -0.00020180151 -384.76027 0 346800 -384.76027 -384.76027 -6.0846756e-07 -2.0684363e-06 -1.7875631e-06 2.0305966e-06 -384.76027 0 346818 -384.76027 -384.76027 -8.7494904e-06 -9.745375e-06 -7.9468079e-06 -8.5562884e-06 -384.76027 0 Loop time of 0.711383 on 1 procs for 673 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 = -384.759565246 -384.760266697 -384.760266697 Force two-norm initial, final = 0.309381 2.13992e-08 Force max component initial, final = 0.267348 1.17271e-08 Final line search alpha, max atom move = 1 1.17271e-08 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60922 | 0.60922 | 0.60922 | 0.0 | 85.64 Neigh | 0.023149 | 0.023149 | 0.023149 | 0.0 | 3.25 Comm | 0.019612 | 0.019612 | 0.019612 | 0.0 | 2.76 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.09 Other | | 0.0586 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 47 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 : 346818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346818 -384.72642 -384.72642 104.05229 -85.540678 95.535535 302.16201 -384.72642 0 346900 -384.72766 -384.72766 2.5477094 3.5373856 -1.9517329 6.0574755 -384.72766 0 347000 -384.72767 -384.72767 0.88355757 1.0305412 0.8382914 0.78184007 -384.72767 0 347100 -384.72767 -384.72767 -0.30562638 -0.87016008 -0.16617143 0.11945236 -384.72767 0 347200 -384.72767 -384.72767 0.38562532 0.43291533 0.31327703 0.4106836 -384.72767 0 347300 -384.72767 -384.72767 0.00012870321 0.0011228937 0.00056853655 -0.0013053206 -384.72767 0 347386 -384.72767 -384.72767 0.0006025365 0.00050181027 0.00074456091 0.00056123833 -384.72767 0 Loop time of 0.566389 on 1 procs for 568 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.726422017 -384.72767478 -384.72767478 Force two-norm initial, final = 0.407075 1.27497e-06 Force max component initial, final = 0.36352 8.95788e-07 Final line search alpha, max atom move = 1 8.95788e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47632 | 0.47632 | 0.47632 | 0.0 | 84.10 Neigh | 0.026761 | 0.026761 | 0.026761 | 0.0 | 4.72 Comm | 0.016178 | 0.016178 | 0.016178 | 0.0 | 2.86 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.09 Other | | 0.04653 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347386 -384.70091 -384.70091 85.175077 30.870707 -16.056177 240.7107 -384.70091 0 347400 -384.70156 -384.70156 14.701703 14.159396 14.65265 15.293064 -384.70156 0 347500 -384.70169 -384.70169 0.97001498 0.99378521 1.7885757 0.12768403 -384.70169 0 347600 -384.70169 -384.70169 0.11722553 0.79989532 0.064037321 -0.51225604 -384.70169 0 347700 -384.70169 -384.70169 0.012691613 0.029185716 0.0098687637 -0.00097964205 -384.70169 0 347733 -384.70169 -384.70169 0.021519606 0.024040781 0.0096163585 0.030901678 -384.70169 0 Loop time of 0.373619 on 1 procs for 347 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.70091118 -384.70168827 -384.70168827 Force two-norm initial, final = 0.302855 4.89922e-05 Force max component initial, final = 0.289635 3.71784e-05 Final line search alpha, max atom move = 1 3.71784e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30487 | 0.30487 | 0.30487 | 0.0 | 81.60 Neigh | 0.026198 | 0.026198 | 0.026198 | 0.0 | 7.01 Comm | 0.011356 | 0.011356 | 0.011356 | 0.0 | 3.04 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.11 Other | | 0.03071 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347733 -384.66001 -384.66001 131.54804 -76.372817 90.484805 380.53212 -384.66001 0 347800 -384.66187 -384.66187 -1.9006413 -4.5864373 -2.9849029 1.8694162 -384.66187 0 347900 -384.66191 -384.66191 0.20657174 -0.090829105 0.6283636 0.082180712 -384.66191 0 348000 -384.66191 -384.66191 -0.17440316 -0.44415858 -0.11065448 0.031603578 -384.66191 0 348100 -384.66191 -384.66191 -0.086847137 -0.07691957 -0.088538342 -0.095083498 -384.66191 0 348200 -384.66191 -384.66191 -0.019294002 -0.026186875 -0.0077735138 -0.023921617 -384.66191 0 348300 -384.66191 -384.66191 -0.007241379 -0.00843068 -0.006601162 -0.0066922951 -384.66191 0 348400 -384.66191 -384.66191 -0.00022689427 -0.00024791401 -0.0003319231 -0.0001008457 -384.66191 0 348500 -384.66191 -384.66191 -3.502256e-09 -2.2499008e-08 -2.0300543e-08 3.2292783e-08 -384.66191 0 348518 -384.66191 -384.66191 9.6591782e-10 1.1752339e-09 8.830994e-09 -7.1084745e-09 -384.66191 0 Loop time of 0.773675 on 1 procs for 785 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 = -384.660006819 -384.661906139 -384.661906139 Force two-norm initial, final = 0.494975 1.73507e-11 Force max component initial, final = 0.457934 1.06285e-11 Final line search alpha, max atom move = 1 1.06285e-11 Iterations, force evaluations = 785 1569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6587 | 0.6587 | 0.6587 | 0.0 | 85.14 Neigh | 0.02793 | 0.02793 | 0.02793 | 0.0 | 3.61 Comm | 0.022069 | 0.022069 | 0.022069 | 0.0 | 2.85 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.10 Other | | 0.06406 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348518 -384.62081 -384.62081 132.063 -72.641807 87.768149 381.06265 -384.62081 0 348600 -384.62267 -384.62267 29.151059 1.5151097 21.817268 64.120798 -384.62267 0 348700 -384.62268 -384.62268 -0.17478486 -1.0576597 0.24697414 0.28633096 -384.62268 0 348800 -384.62268 -384.62268 -0.40325482 -0.29500785 -0.64572591 -0.26903071 -384.62268 0 348900 -384.62268 -384.62268 0.025174549 -0.11964994 0.12529607 0.069877515 -384.62268 0 349000 -384.62268 -384.62268 3.9636212e-07 0.00041063505 0.00038910838 -0.00079855434 -384.62268 0 349100 -384.62268 -384.62268 -7.1766797e-05 -3.1775236e-05 -0.00011301591 -7.0509248e-05 -384.62268 0 349200 -384.62268 -384.62268 -1.5517305e-07 1.7843371e-06 -8.4822538e-07 -1.4016309e-06 -384.62268 0 349276 -384.62268 -384.62268 1.742927e-08 2.5332225e-08 2.5140602e-08 1.8149831e-09 -384.62268 0 Loop time of 0.841802 on 1 procs for 758 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.620808643 -384.622684119 -384.622684119 Force two-norm initial, final = 0.49389 4.6417e-11 Force max component initial, final = 0.458666 3.05043e-11 Final line search alpha, max atom move = 1 3.05043e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69407 | 0.69407 | 0.69407 | 0.0 | 82.45 Neigh | 0.02791 | 0.02791 | 0.02791 | 0.0 | 3.32 Comm | 0.048572 | 0.048572 | 0.048572 | 0.0 | 5.77 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.08 Other | | 0.0704 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349276 -384.58507 -384.58507 123.09145 -64.823636 79.824668 354.2733 -384.58507 0 349300 -384.58656 -384.58656 16.826611 16.530875 20.943074 13.005883 -384.58656 0 349400 -384.58667 -384.58667 -0.22839961 -4.6312378 1.0965539 2.8494851 -384.58667 0 349500 -384.58668 -384.58668 0.34672802 -0.014208405 -0.059071653 1.1134641 -384.58668 0 349600 -384.58668 -384.58668 -0.15552526 -0.14503611 -0.086015109 -0.23552455 -384.58668 0 349700 -384.58668 -384.58668 -0.089505511 0.26352588 -0.11419904 -0.41784337 -384.58668 0 349748 -384.58668 -384.58668 -0.000587709 0.0059044958 -0.001321813 -0.0063458098 -384.58668 0 Loop time of 0.48898 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 = -384.585069779 -384.586675892 -384.586675892 Force two-norm initial, final = 0.457986 1.35615e-05 Force max component initial, final = 0.426512 7.63879e-06 Final line search alpha, max atom move = 1 7.63879e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40981 | 0.40981 | 0.40981 | 0.0 | 83.81 Neigh | 0.02301 | 0.02301 | 0.02301 | 0.0 | 4.71 Comm | 0.014271 | 0.014271 | 0.014271 | 0.0 | 2.92 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.10 Other | | 0.04123 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349748 -384.55451 -384.55451 107.09533 -54.342172 68.212459 307.41571 -384.55451 0 349800 -384.55567 -384.55567 -0.88077265 3.9911449 -5.079132 -1.5543308 -384.55567 0 349900 -384.55571 -384.55571 -0.14871328 -0.84172011 -0.18155711 0.57713737 -384.55571 0 350000 -384.55571 -384.55571 -0.94885385 -1.0124709 -0.41215582 -1.4219349 -384.55571 0 350100 -384.55571 -384.55571 0.051018227 0.060859212 0.062888711 0.029306759 -384.55571 0 350200 -384.55571 -384.55571 -0.0017726483 -0.016103495 -0.012428833 0.023214383 -384.55571 0 350300 -384.55571 -384.55571 -0.00086618226 0.0069954658 -0.001138334 -0.0084556786 -384.55571 0 350368 -384.55571 -384.55571 -0.00012097721 0.0012108948 -0.00020398912 -0.0013698373 -384.55571 0 Loop time of 0.715821 on 1 procs for 620 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.554507287 -384.555712751 -384.555712751 Force two-norm initial, final = 0.396647 2.89701e-06 Force max component initial, final = 0.370175 1.64932e-06 Final line search alpha, max atom move = 1 1.64932e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60668 | 0.60668 | 0.60668 | 0.0 | 84.75 Neigh | 0.023788 | 0.023788 | 0.023788 | 0.0 | 3.32 Comm | 0.017682 | 0.017682 | 0.017682 | 0.0 | 2.47 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.08 Other | | 0.06693 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350368 -384.53019 -384.53019 86.280568 -42.356875 54.240596 246.95798 -384.53019 0 350400 -384.53092 -384.53092 9.6619214 14.663761 6.474068 7.8479355 -384.53092 0 350500 -384.53097 -384.53097 3.1416483 5.5358955 5.8381136 -1.9490643 -384.53097 0 350600 -384.53097 -384.53097 -0.033710208 -0.008954352 -0.16305046 0.070874186 -384.53097 0 350700 -384.53097 -384.53097 -0.00037066468 0.00024632374 -0.0075616436 0.0062033258 -384.53097 0 350800 -384.53097 -384.53097 -5.0598054e-08 1.9965287e-08 -8.6033108e-08 -8.5726343e-08 -384.53097 0 350889 -384.53097 -384.53097 -7.3541284e-09 1.7021107e-09 -5.953881e-09 -1.7810615e-08 -384.53097 0 Loop time of 0.57296 on 1 procs for 521 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.530191553 -384.530971354 -384.530971354 Force two-norm initial, final = 0.318188 2.48044e-11 Force max component initial, final = 0.297429 2.14489e-11 Final line search alpha, max atom move = 1 2.14489e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48361 | 0.48361 | 0.48361 | 0.0 | 84.41 Neigh | 0.028481 | 0.028481 | 0.028481 | 0.0 | 4.97 Comm | 0.015759 | 0.015759 | 0.015759 | 0.0 | 2.75 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.09 Other | | 0.04449 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350889 -384.51241 -384.51241 63.782483 -28.194564 39.29899 180.24302 -384.51241 0 350900 -384.51274 -384.51274 43.19898 29.966171 126.22575 -26.59498 -384.51274 0 351000 -384.51282 -384.51282 -0.56570331 -3.19003 -3.9550594 5.4479795 -384.51282 0 351100 -384.51282 -384.51282 1.1311134 2.0365314 0.58792256 0.76888622 -384.51282 0 351183 -384.51282 -384.51282 0.018399615 0.02631731 0.011920285 0.016961252 -384.51282 0 Loop time of 0.304653 on 1 procs for 294 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 = -384.512409487 -384.512823714 -384.512823714 Force two-norm initial, final = 0.231534 4.31591e-05 Force max component initial, final = 0.217112 3.17064e-05 Final line search alpha, max atom move = 1 3.17064e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25021 | 0.25021 | 0.25021 | 0.0 | 82.13 Neigh | 0.020296 | 0.020296 | 0.020296 | 0.0 | 6.66 Comm | 0.009172 | 0.009172 | 0.009172 | 0.0 | 3.01 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.09 Other | | 0.02462 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351183 -384.50223 -384.50223 36.676301 -16.907144 22.798151 104.1379 -384.50223 0 351200 -384.50236 -384.50236 33.129265 28.674136 40.385227 30.328432 -384.50236 0 351224 -384.50237 -384.50237 12.229986 11.583072 14.239321 10.867564 -384.50237 0 Loop time of 0.0685439 on 1 procs for 41 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.502234545 -384.502370431 -384.502370431 Force two-norm initial, final = 0.134081 0.0258047 Force max component initial, final = 0.125454 0.0171547 Final line search alpha, max atom move = 1.77896e-05 3.05176e-07 Iterations, force evaluations = 41 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053285 | 0.053285 | 0.053285 | 0.0 | 77.74 Neigh | 0.0079181 | 0.0079181 | 0.0079181 | 0.0 | 11.55 Comm | 0.0022156 | 0.0022156 | 0.0022156 | 0.0 | 3.23 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.03 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.08 Other | | 0.00505 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351224 -384.49931 -384.49931 23.074072 7.3896423 20.450433 41.382139 -384.49931 0 351300 -384.49934 -384.49934 -0.96346843 -1.986343 -0.98178307 0.077720776 -384.49934 0 351400 -384.49934 -384.49934 -1.2696886 0.34009301 -1.6869565 -2.4622024 -384.49934 0 351500 -384.49934 -384.49934 -0.27787536 -0.061520115 -0.2859538 -0.48615215 -384.49934 0 351600 -384.49934 -384.49934 -0.099813967 0.076748898 -0.42391883 0.047728036 -384.49934 0 351700 -384.49934 -384.49934 -0.0040369728 -0.0090980904 -0.010650078 0.00763725 -384.49934 0 351800 -384.49934 -384.49934 0.024400764 0.029538484 0.029606787 0.014057021 -384.49934 0 351900 -384.49934 -384.49934 0.00075330505 0.0012120106 -0.00073707119 0.0017849757 -384.49934 0 352000 -384.49934 -384.49934 9.3354884e-07 2.1302366e-06 1.8220504e-06 -1.1516404e-06 -384.49934 0 352100 -384.49934 -384.49934 -3.5343629e-08 -3.8011312e-08 -3.3079888e-08 -3.4939686e-08 -384.49934 0 352165 -384.49934 -384.49934 1.044138e-08 1.0502255e-08 1.0627694e-08 1.0194192e-08 -384.49934 0 Loop time of 1.01259 on 1 procs for 941 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.499306123 -384.499342342 -384.499342342 Force two-norm initial, final = 0.0573766 2.23652e-11 Force max component initial, final = 0.049855 1.2804e-11 Final line search alpha, max atom move = 1 1.2804e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87846 | 0.87846 | 0.87846 | 0.0 | 86.75 Neigh | 0.0099478 | 0.0099478 | 0.0099478 | 0.0 | 0.98 Comm | 0.044961 | 0.044961 | 0.044961 | 0.0 | 4.44 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.09 Other | | 0.07813 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 352165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352165 -384.5039 -384.5039 -15.616736 8.699001 -9.3794096 -46.169801 -384.5039 0 352200 -384.50393 -384.50393 -1.1871256 -1.0733595 -0.68444975 -1.8035675 -384.50393 0 352300 -384.50393 -384.50393 0.32139253 0.14289809 0.21188597 0.60939352 -384.50393 0 352400 -384.50393 -384.50393 0.21471343 0.42426617 0.067475158 0.15239895 -384.50393 0 352500 -384.50393 -384.50393 0.092002683 0.11051763 0.091058214 0.074432208 -384.50393 0 352600 -384.50393 -384.50393 -0.074366986 -0.08477682 -0.1332576 -0.0050665346 -384.50393 0 352700 -384.50393 -384.50393 0.00032642004 0.00093480705 0.0039510858 -0.0039066327 -384.50393 0 352800 -384.50393 -384.50393 -7.5282363e-05 -0.0013395499 0.00034704467 0.0007666581 -384.50393 0 352900 -384.50393 -384.50393 1.3078536e-07 2.2199865e-06 2.0096048e-06 -3.8372352e-06 -384.50393 0 352942 -384.50393 -384.50393 1.4911539e-08 1.3500265e-08 1.6724508e-08 1.4509845e-08 -384.50393 0 Loop time of 0.73172 on 1 procs for 777 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 = -384.503895679 -384.503929172 -384.503929172 Force two-norm initial, final = 0.059743 3.79537e-11 Force max component initial, final = 0.0556249 2.0149e-11 Final line search alpha, max atom move = 1 2.0149e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64281 | 0.64281 | 0.64281 | 0.0 | 87.85 Neigh | 0.0069733 | 0.0069733 | 0.0069733 | 0.0 | 0.95 Comm | 0.019685 | 0.019685 | 0.019685 | 0.0 | 2.69 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.10 Other | | 0.06139 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352942 -384.51597 -384.51597 -41.671763 19.522308 -25.671898 -118.8657 -384.51597 0 353000 -384.51615 -384.51615 -6.8482993 -3.5311371 -5.4591144 -11.554646 -384.51615 0 353100 -384.51617 -384.51617 -0.003274443 -0.33112992 0.21781105 0.10349554 -384.51617 0 353200 -384.51617 -384.51617 -0.20037386 -0.032545077 -0.058649951 -0.50992654 -384.51617 0 353300 -384.51617 -384.51617 -0.030482786 -0.043830374 -0.023433084 -0.024184902 -384.51617 0 353400 -384.51617 -384.51617 0.00062120952 -5.9971963e-07 0.00093302077 0.00093120751 -384.51617 0 353500 -384.51617 -384.51617 4.5147113e-07 8.5467769e-06 -6.2563173e-06 -9.360462e-07 -384.51617 0 353566 -384.51617 -384.51617 -2.9983985e-07 -3.9020439e-07 -4.70158e-07 -3.9157171e-08 -384.51617 0 Loop time of 0.607434 on 1 procs for 624 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 = -384.515974537 -384.516166532 -384.516166532 Force two-norm initial, final = 0.152878 7.88101e-10 Force max component initial, final = 0.143204 5.66389e-10 Final line search alpha, max atom move = 1 5.66389e-10 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5215 | 0.5215 | 0.5215 | 0.0 | 85.85 Neigh | 0.020949 | 0.020949 | 0.020949 | 0.0 | 3.45 Comm | 0.016632 | 0.016632 | 0.016632 | 0.0 | 2.74 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.09 Other | | 0.04769 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353566 -384.53517 -384.53517 -65.43421 31.082348 -40.544023 -186.84096 -384.53517 0 353600 -384.5356 -384.5356 -4.3996416 12.019696 -26.342785 1.1241647 -384.5356 0 353700 -384.53564 -384.53564 0.21586292 0.27742303 0.25378025 0.11638549 -384.53564 0 353800 -384.53564 -384.53564 0.42014994 0.37514937 0.81585864 0.069441804 -384.53564 0 353900 -384.53564 -384.53564 0.037507666 0.086175096 -0.01295309 0.039300992 -384.53564 0 354000 -384.53564 -384.53564 0.098960555 0.095543249 0.020657183 0.18068123 -384.53564 0 354100 -384.53564 -384.53564 0.00028004741 -2.1707054e-05 0.0007700982 9.1751081e-05 -384.53564 0 354200 -384.53564 -384.53564 1.0502908e-05 -5.2368492e-05 4.5112624e-05 3.8764591e-05 -384.53564 0 354300 -384.53564 -384.53564 5.2732109e-08 3.7911086e-08 1.2794341e-07 -7.6581717e-09 -384.53564 0 354360 -384.53564 -384.53564 2.688631e-08 8.5265232e-08 9.3676633e-09 -1.3973966e-08 -384.53564 0 Loop time of 1.15276 on 1 procs for 794 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.53516795 -384.535640997 -384.535640997 Force two-norm initial, final = 0.240343 1.05244e-10 Force max component initial, final = 0.22508 1.02695e-10 Final line search alpha, max atom move = 1 1.02695e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0192 | 1.0192 | 1.0192 | 0.0 | 88.41 Neigh | 0.01755 | 0.01755 | 0.01755 | 0.0 | 1.52 Comm | 0.022306 | 0.022306 | 0.022306 | 0.0 | 1.94 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.07 Other | | 0.09272 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354360 -384.56075 -384.56075 -85.511946 43.724973 -54.270208 -245.9906 -384.56075 0 354400 -384.56152 -384.56152 2.9270621 0.45063246 1.9214908 6.4090629 -384.56152 0 354500 -384.56158 -384.56158 -0.039052215 0.46620187 -0.28641359 -0.29694492 -384.56158 0 354600 -384.56158 -384.56158 0.3384576 0.72089293 -0.06349473 0.35797461 -384.56158 0 354700 -384.56158 -384.56158 0.38450397 0.682756 0.20817683 0.26257909 -384.56158 0 354800 -384.56158 -384.56158 -0.01109539 -0.010710016 -0.017254334 -0.0053218201 -384.56158 0 354900 -384.56158 -384.56158 -1.4779771e-05 -2.6585583e-05 1.2662977e-05 -3.0416706e-05 -384.56158 0 354953 -384.56158 -384.56158 -3.7358313e-06 -1.474802e-05 -8.7584101e-05 9.1124627e-05 -384.56158 0 Loop time of 0.662192 on 1 procs for 593 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.560747736 -384.561582126 -384.561582126 Force two-norm initial, final = 0.31731 1.56155e-07 Force max component initial, final = 0.2963 1.0977e-07 Final line search alpha, max atom move = 1 1.0977e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55686 | 0.55686 | 0.55686 | 0.0 | 84.09 Neigh | 0.028614 | 0.028614 | 0.028614 | 0.0 | 4.32 Comm | 0.019003 | 0.019003 | 0.019003 | 0.0 | 2.87 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.10 Other | | 0.05693 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354953 -384.59266 -384.59266 -104.8516 52.687274 -67.539519 -299.70256 -384.59266 0 355000 -384.59383 -384.59383 11.374296 13.316667 12.520405 8.2858166 -384.59383 0 355100 -384.5939 -384.5939 0.29926702 1.6648204 -1.0715512 0.30453192 -384.5939 0 355200 -384.5939 -384.5939 0.010007497 0.0021670804 0.019067345 0.0087880667 -384.5939 0 355300 -384.5939 -384.5939 0.042855985 0.065520573 0.035420582 0.027626801 -384.5939 0 355400 -384.5939 -384.5939 -0.00012741851 -0.00046052021 0.00027052376 -0.00019225908 -384.5939 0 355500 -384.5939 -384.5939 3.4818248e-07 -7.517632e-06 6.5093509e-06 2.0528286e-06 -384.5939 0 355600 -384.5939 -384.5939 -2.5567435e-09 -1.9602002e-08 -3.046909e-08 4.2400862e-08 -384.5939 0 355656 -384.5939 -384.5939 -9.9574802e-11 3.8049127e-09 2.9873023e-10 -4.4023673e-09 -384.5939 0 Loop time of 0.839609 on 1 procs for 703 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 = -384.592655917 -384.593902012 -384.593902012 Force two-norm initial, final = 0.386758 7.81882e-12 Force max component initial, final = 0.360941 5.30247e-12 Final line search alpha, max atom move = 1 5.30247e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70767 | 0.70767 | 0.70767 | 0.0 | 84.29 Neigh | 0.036753 | 0.036753 | 0.036753 | 0.0 | 4.38 Comm | 0.02338 | 0.02338 | 0.02338 | 0.0 | 2.78 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.09 Other | | 0.07086 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355656 -384.62968 -384.62968 -119.21953 58.933757 -77.155506 -339.43684 -384.62968 0 355700 -384.63121 -384.63121 -26.996021 -19.801857 -18.997193 -42.189015 -384.63121 0 355800 -384.63129 -384.63129 1.0381442 2.2677597 0.82030106 0.026371721 -384.63129 0 355900 -384.63129 -384.63129 1.0146149 1.0969753 1.6005499 0.34631957 -384.63129 0 356000 -384.63129 -384.63129 0.28334548 0.30173725 0.019056089 0.52924312 -384.63129 0 356100 -384.63129 -384.63129 0.028690312 0.064801852 0.07621362 -0.054944536 -384.63129 0 356200 -384.63129 -384.63129 0.21057542 0.33430058 0.2938646 0.0035610665 -384.63129 0 356300 -384.63129 -384.63129 0.014035873 0.013383859 -0.042618282 0.071342042 -384.63129 0 356400 -384.63129 -384.63129 -0.00014354634 0.0031553703 -0.0037540145 0.00016800519 -384.63129 0 356500 -384.63129 -384.63129 7.0288627e-08 2.6685961e-07 -8.8557641e-08 3.2563912e-08 -384.63129 0 356511 -384.63129 -384.63129 -5.3250084e-08 1.1393721e-06 -9.1052655e-07 -3.8859583e-07 -384.63129 0 Loop time of 1.01749 on 1 procs for 855 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.629684195 -384.631294363 -384.631294363 Force two-norm initial, final = 0.438042 1.87923e-09 Force max component initial, final = 0.408717 1.37137e-09 Final line search alpha, max atom move = 1 1.37137e-09 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87951 | 0.87951 | 0.87951 | 0.0 | 86.44 Neigh | 0.023069 | 0.023069 | 0.023069 | 0.0 | 2.27 Comm | 0.027636 | 0.027636 | 0.027636 | 0.0 | 2.72 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.09 Other | | 0.08615 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356511 -384.66921 -384.66921 -123.94197 65.613495 -82.022367 -355.41703 -384.66921 0 356600 -384.67097 -384.67097 -3.9598839 2.5011568 -5.5164864 -8.8643221 -384.67097 0 356700 -384.67101 -384.67101 0.53901338 0.94960674 -0.89632757 1.563761 -384.67101 0 356800 -384.67101 -384.67101 1.1326804 1.4393829 -0.25917085 2.2178293 -384.67101 0 356900 -384.67101 -384.67101 -0.050883374 -0.041964352 -0.045456577 -0.065229193 -384.67101 0 357000 -384.67101 -384.67101 -0.021269393 0.01595665 -0.047355929 -0.0324089 -384.67101 0 357100 -384.67101 -384.67101 -0.0019634207 -0.0020190982 -0.0025459422 -0.0013252217 -384.67101 0 357200 -384.67101 -384.67101 -0.00052494213 -0.00083894459 -0.00027691573 -0.00045896607 -384.67101 0 357300 -384.67101 -384.67101 3.6589864e-08 7.7352702e-08 -4.51186e-08 7.7535491e-08 -384.67101 0 357384 -384.67101 -384.67101 4.1829361e-09 3.6603995e-09 6.3466821e-09 2.5417266e-09 -384.67101 0 Loop time of 1.23535 on 1 procs for 873 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.669207099 -384.671011466 -384.671011466 Force two-norm initial, final = 0.460054 9.93512e-12 Force max component initial, final = 0.427869 7.63941e-12 Final line search alpha, max atom move = 1 7.63941e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0385 | 1.0385 | 1.0385 | 0.0 | 84.07 Neigh | 0.047804 | 0.047804 | 0.047804 | 0.0 | 3.87 Comm | 0.040606 | 0.040606 | 0.040606 | 0.0 | 3.29 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.08 Other | | 0.1073 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357384 -384.70876 -384.70876 -121.19067 68.180341 -83.312913 -348.43944 -384.70876 0 357400 -384.71013 -384.71013 -11.598401 25.229897 -83.179486 23.154386 -384.71013 0 357500 -384.71051 -384.71051 2.6821866 6.770163 -0.18145945 1.4578562 -384.71051 0 357600 -384.71052 -384.71052 1.5498764 3.3863745 0.44137386 0.82188076 -384.71052 0 357700 -384.71052 -384.71052 0.76781863 -0.13128882 1.1141541 1.3205906 -384.71052 0 357800 -384.71052 -384.71052 -0.045433308 -0.053600499 0.19553939 -0.27823882 -384.71052 0 357900 -384.71052 -384.71052 -0.0041556852 -0.017174199 0.013481366 -0.0087742232 -384.71052 0 358000 -384.71052 -384.71052 -0.0010588777 -0.0056324245 0.0019748128 0.00048097854 -384.71052 0 358100 -384.71052 -384.71052 -2.2128614e-05 -0.001255537 0.00036521588 0.00082393527 -384.71052 0 358200 -384.71052 -384.71052 -5.1333907e-09 -8.64574e-08 -4.4429012e-08 1.1548624e-07 -384.71052 0 358211 -384.71052 -384.71052 -7.1868425e-09 -3.2688034e-09 -8.9468988e-09 -9.3448254e-09 -384.71052 0 Loop time of 1.00865 on 1 procs for 827 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.708759411 -384.710520554 -384.710520554 Force two-norm initial, final = 0.452797 2.10912e-11 Force max component initial, final = 0.41938 1.12492e-11 Final line search alpha, max atom move = 1 1.12492e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86166 | 0.86166 | 0.86166 | 0.0 | 85.43 Neigh | 0.039558 | 0.039558 | 0.039558 | 0.0 | 3.92 Comm | 0.026081 | 0.026081 | 0.026081 | 0.0 | 2.59 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.09 Other | | 0.08027 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358211 -384.74453 -384.74453 -107.07996 67.702193 -78.413979 -310.52808 -384.74453 0 358300 -384.74593 -384.74593 2.9197434 0.43672439 4.966689 3.3558168 -384.74593 0 358400 -384.74595 -384.74595 -0.10477588 0.91404985 -0.2955806 -0.93279689 -384.74595 0 358500 -384.74595 -384.74595 0.49913044 0.29075512 -0.24171049 1.4483467 -384.74595 0 358600 -384.74595 -384.74595 -0.0033583698 -0.0027573963 -0.0017747704 -0.0055429428 -384.74595 0 358700 -384.74595 -384.74595 1.6272972e-05 -2.2683704e-05 0.00022474422 -0.0001532416 -384.74595 0 358800 -384.74595 -384.74595 9.847236e-07 1.0975781e-06 1.1533623e-06 7.0323038e-07 -384.74595 0 358900 -384.74595 -384.74595 -1.5734435e-09 6.1904371e-09 -1.3521795e-08 2.6110277e-09 -384.74595 0 358951 -384.74595 -384.74595 9.4884293e-10 -4.5295598e-09 -2.2920498e-09 9.6681384e-09 -384.74595 0 Loop time of 0.92496 on 1 procs for 740 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 = -384.744531294 -384.745951079 -384.745951079 Force two-norm initial, final = 0.406466 1.92113e-11 Force max component initial, final = 0.373675 1.16361e-11 Final line search alpha, max atom move = 1 1.16361e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76015 | 0.76015 | 0.76015 | 0.0 | 82.18 Neigh | 0.047574 | 0.047574 | 0.047574 | 0.0 | 5.14 Comm | 0.025523 | 0.025523 | 0.025523 | 0.0 | 2.76 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.09 Other | | 0.09074 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358951 -384.7724 -384.7724 -81.829021 59.809444 -66.720623 -238.57588 -384.7724 0 359000 -384.77321 -384.77321 -1.3225156 -0.43920704 -1.1441732 -2.3841665 -384.77321 0 359100 -384.77325 -384.77325 0.70894527 -0.53633904 2.1579663 0.5052085 -384.77325 0 359200 -384.77326 -384.77326 -0.05959137 -0.06339086 -0.16603435 0.0506511 -384.77326 0 359300 -384.77326 -384.77326 0.003889603 -0.035379033 0.044394095 0.0026537471 -384.77326 0 359400 -384.77326 -384.77326 2.5003043e-05 3.2226489e-06 5.221624e-05 1.9570239e-05 -384.77326 0 359500 -384.77326 -384.77326 1.2482737e-05 3.3431992e-05 -9.116235e-06 1.3132454e-05 -384.77326 0 359600 -384.77326 -384.77326 -2.357297e-07 -3.4297061e-07 -1.436012e-07 -2.2061731e-07 -384.77326 0 359661 -384.77326 -384.77326 -9.814551e-11 -7.2733727e-10 -2.6392898e-09 3.0721906e-09 -384.77326 0 Loop time of 0.957127 on 1 procs for 710 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.772402096 -384.773255205 -384.773255205 Force two-norm initial, final = 0.316405 8.64363e-12 Force max component initial, final = 0.287042 3.69679e-12 Final line search alpha, max atom move = 1 3.69679e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82247 | 0.82247 | 0.82247 | 0.0 | 85.93 Neigh | 0.02502 | 0.02502 | 0.02502 | 0.0 | 2.61 Comm | 0.038004 | 0.038004 | 0.038004 | 0.0 | 3.97 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.09 Other | | 0.07067 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359661 -384.78862 -384.78862 -47.164025 42.53475 -48.037635 -135.98919 -384.78862 0 359700 -384.78888 -384.78888 1.1666825 6.415505 -9.5246565 6.6091991 -384.78888 0 359800 -384.7889 -384.7889 -0.75094051 2.7749846 -7.2142498 2.1864436 -384.7889 0 359900 -384.78891 -384.78891 0.75806917 0.71667762 0.92175902 0.63577088 -384.78891 0 360000 -384.78891 -384.78891 0.30186104 0.11962204 0.41329071 0.37267037 -384.78891 0 360100 -384.78891 -384.78891 0.013985825 0.0095874863 0.0075829403 0.024787047 -384.78891 0 360200 -384.78891 -384.78891 2.8616676e-05 -2.5937459e-05 -3.2546819e-05 0.00014433431 -384.78891 0 360220 -384.78891 -384.78891 -6.2327946e-06 -2.2388129e-06 1.813229e-05 -3.4591861e-05 -384.78891 0 Loop time of 0.686255 on 1 procs for 559 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 = -384.788617402 -384.788905561 -384.788905561 Force two-norm initial, final = 0.186523 5.14102e-08 Force max component initial, final = 0.163594 4.16171e-08 Final line search alpha, max atom move = 1 4.16171e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5685 | 0.5685 | 0.5685 | 0.0 | 82.84 Neigh | 0.030365 | 0.030365 | 0.030365 | 0.0 | 4.42 Comm | 0.018691 | 0.018691 | 0.018691 | 0.0 | 2.72 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.09 Other | | 0.06795 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360220 -384.78969 -384.78969 -2.3320478 23.626744 -24.040572 -6.5823154 -384.78969 0 360300 -384.78971 -384.78971 -0.16048949 0.72103079 0.24488472 -1.447384 -384.78971 0 360400 -384.78971 -384.78971 0.30985699 0.18657619 0.87936696 -0.13637216 -384.78971 0 360500 -384.78971 -384.78971 0.066842587 0.081222673 0.0041085508 0.11519654 -384.78971 0 360600 -384.78971 -384.78971 -0.009663528 -0.016901195 -0.022140297 0.010050908 -384.78971 0 360700 -384.78971 -384.78971 -0.0024860464 -0.0019702221 -0.0018894797 -0.0035984373 -384.78971 0 360800 -384.78971 -384.78971 -4.7807163e-07 -4.4329982e-07 -4.2157709e-07 -5.6933798e-07 -384.78971 0 360900 -384.78971 -384.78971 1.1178905e-09 1.4223125e-09 -2.5557705e-09 4.4871296e-09 -384.78971 0 360967 -384.78971 -384.78971 -5.5513477e-09 3.2273589e-09 -1.8304141e-08 -1.577261e-09 -384.78971 0 Loop time of 0.790791 on 1 procs for 747 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789685439 -384.789709881 -384.789709881 Force two-norm initial, final = 0.043334 2.62789e-11 Force max component initial, final = 0.0289187 2.20192e-11 Final line search alpha, max atom move = 1 2.20192e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69512 | 0.69512 | 0.69512 | 0.0 | 87.90 Neigh | 0.0042386 | 0.0042386 | 0.0042386 | 0.0 | 0.54 Comm | 0.021171 | 0.021171 | 0.021171 | 0.0 | 2.68 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.10 Other | | 0.06933 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 360967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360967 -384.77417 -384.77417 48.007179 4.1627973 3.9447887 135.91395 -384.77417 0 361000 -384.77443 -384.77443 -0.69983789 -1.3106269 -1.5830305 0.79414372 -384.77443 0 361100 -384.77444 -384.77444 -0.17360226 -0.5695331 -0.18090204 0.22962837 -384.77444 0 361200 -384.77444 -384.77444 -0.0080167239 -0.1317662 0.043889075 0.063826953 -384.77444 0 361300 -384.77444 -384.77444 -0.016001315 -0.012146682 -0.020021603 -0.015835659 -384.77444 0 361400 -384.77444 -384.77444 0.00051282847 0.00072918088 0.0001899599 0.00061934465 -384.77444 0 361500 -384.77444 -384.77444 -1.3364119e-06 -5.3488216e-07 -2.0147805e-06 -1.4595731e-06 -384.77444 0 361600 -384.77444 -384.77444 7.6854059e-08 5.9179722e-08 1.5741723e-07 1.3965226e-08 -384.77444 0 361660 -384.77444 -384.77444 -1.5446089e-10 3.2771928e-09 1.2931583e-09 -5.0337337e-09 -384.77444 0 Loop time of 0.846626 on 1 procs for 693 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.774170447 -384.77444438 -384.77444438 Force two-norm initial, final = 0.169941 7.60375e-12 Force max component initial, final = 0.163492 6.05467e-12 Final line search alpha, max atom move = 1 6.05467e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74615 | 0.74615 | 0.74615 | 0.0 | 88.13 Neigh | 0.015497 | 0.015497 | 0.015497 | 0.0 | 1.83 Comm | 0.020546 | 0.020546 | 0.020546 | 0.0 | 2.43 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.08 Other | | 0.06359 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361660 -384.74454 -384.74454 92.196328 -16.954996 29.604382 263.9396 -384.74454 0 361700 -384.74545 -384.74545 2.4229752 13.95061 7.8167916 -14.498476 -384.74545 0 361800 -384.7455 -384.7455 2.8640902 2.9504515 5.6620462 -0.020227045 -384.7455 0 361900 -384.7455 -384.7455 -0.010708181 -0.17022706 0.22811232 -0.090009802 -384.7455 0 362000 -384.7455 -384.7455 0.08762561 0.024494307 0.16875459 0.069627938 -384.7455 0 362100 -384.7455 -384.7455 -0.1743021 -0.015500422 -0.24472807 -0.26267782 -384.7455 0 362200 -384.7455 -384.7455 -0.0067166496 -0.0067755779 -0.011128819 -0.0022455525 -384.7455 0 362300 -384.7455 -384.7455 -0.0062643858 -0.020113088 -0.0078010814 0.0091210125 -384.7455 0 362400 -384.7455 -384.7455 9.7223678e-05 8.2053618e-05 0.0018098787 -0.0016002613 -384.7455 0 362461 -384.7455 -384.7455 -3.4521644e-06 2.3523012e-06 -4.8999737e-06 -7.8088206e-06 -384.7455 0 Loop time of 0.909396 on 1 procs for 801 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 = -384.744541065 -384.745496759 -384.745496759 Force two-norm initial, final = 0.331621 1.9264e-08 Force max component initial, final = 0.317517 9.39267e-09 Final line search alpha, max atom move = 1 9.39267e-09 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78871 | 0.78871 | 0.78871 | 0.0 | 86.73 Neigh | 0.021787 | 0.021787 | 0.021787 | 0.0 | 2.40 Comm | 0.024103 | 0.024103 | 0.024103 | 0.0 | 2.65 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.09 Other | | 0.0738 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362461 -384.705 -384.705 125.58845 -35.24509 49.33707 362.67336 -384.705 0 362500 -384.70664 -384.70664 -2.833722 2.5092787 -8.378276 -2.6321688 -384.70664 0 362600 -384.70675 -384.70675 -3.6376519 -6.8579469 -3.0369162 -1.0180927 -384.70675 0 362700 -384.70676 -384.70676 -2.2071635 -3.1532512 -0.4935219 -2.9747172 -384.70676 0 362800 -384.70676 -384.70676 -0.76257488 -0.88534848 -0.18926295 -1.2131132 -384.70676 0 362900 -384.70676 -384.70676 0.16181817 0.16868413 0.14630972 0.17046065 -384.70676 0 363000 -384.70676 -384.70676 0.0064566862 -0.028922339 0.01602904 0.032263357 -384.70676 0 363100 -384.70676 -384.70676 -0.00085384151 0.0011138792 -0.001040303 -0.0026351008 -384.70676 0 363200 -384.70676 -384.70676 2.0249562e-09 3.4358921e-06 -3.1485261e-06 -2.8129116e-07 -384.70676 0 363300 -384.70676 -384.70676 -1.7291547e-08 4.6935558e-08 -3.6612326e-08 -6.2197874e-08 -384.70676 0 363363 -384.70676 -384.70676 1.8654076e-09 1.9391828e-09 3.3227458e-09 3.342941e-10 -384.70676 0 Loop time of 1.05059 on 1 procs for 902 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.705003695 -384.706761822 -384.706761822 Force two-norm initial, final = 0.457887 4.97638e-12 Force max component initial, final = 0.436351 3.99835e-12 Final line search alpha, max atom move = 1 3.99835e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87498 | 0.87498 | 0.87498 | 0.0 | 83.28 Neigh | 0.036941 | 0.036941 | 0.036941 | 0.0 | 3.52 Comm | 0.028244 | 0.028244 | 0.028244 | 0.0 | 2.69 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.09 Other | | 0.1093 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363363 -384.66034 -384.66034 145.61661 -50.597085 62.935475 424.51145 -384.66034 0 363400 -384.6622 -384.6622 31.125122 1.3892375 43.502896 48.483232 -384.6622 0 363500 -384.66237 -384.66237 -0.29382764 -0.15233763 -0.30959116 -0.41955412 -384.66237 0 363600 -384.66237 -384.66237 0.7289521 0.067258742 0.57402067 1.5455769 -384.66237 0 363700 -384.66237 -384.66237 0.26481177 0.34242602 -0.26241574 0.71442502 -384.66237 0 363800 -384.66237 -384.66237 0.14057271 0.13148558 0.09688265 0.19334989 -384.66237 0 363900 -384.66237 -384.66237 -8.1314847e-06 -0.00018699541 0.00073447673 -0.00057187577 -384.66237 0 364000 -384.66237 -384.66237 1.4565717e-07 1.5287791e-06 -9.5344451e-07 -1.3836307e-07 -384.66237 0 364063 -384.66237 -384.66237 -6.3212203e-07 -4.2428752e-07 -6.1270097e-07 -8.593776e-07 -384.66237 0 Loop time of 0.833822 on 1 procs for 700 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 = -384.660342323 -384.662368456 -384.662368456 Force two-norm initial, final = 0.537794 1.3969e-09 Force max component initial, final = 0.510848 1.03396e-09 Final line search alpha, max atom move = 1 1.03396e-09 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70163 | 0.70163 | 0.70163 | 0.0 | 84.15 Neigh | 0.037579 | 0.037579 | 0.037579 | 0.0 | 4.51 Comm | 0.023523 | 0.023523 | 0.023523 | 0.0 | 2.82 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.09 Other | | 0.07017 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 79 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364063 -384.61403 -384.61403 154.37959 -57.244194 69.900703 450.48225 -384.61403 0 364100 -384.61645 -384.61645 -7.4421202 -49.621768 -15.168241 42.463648 -384.61645 0 364200 -384.61663 -384.61663 0.13047165 -1.1927856 2.5309979 -0.94679731 -384.61663 0 364300 -384.61663 -384.61663 -0.034434617 -0.28641707 -0.61732427 0.80043749 -384.61663 0 364400 -384.61663 -384.61663 -0.068259952 -0.29846016 0.052182134 0.041498164 -384.61663 0 364500 -384.61663 -384.61663 -0.07654873 -0.24323574 -0.0067553861 0.020344938 -384.61663 0 364600 -384.61663 -384.61663 -0.0017290134 -0.0038677087 0.0056713549 -0.0069906863 -384.61663 0 364700 -384.61663 -384.61663 -0.0032270675 -0.0041232371 -0.0022222791 -0.0033356864 -384.61663 0 364800 -384.61663 -384.61663 1.0031981e-05 1.5005109e-05 4.6726628e-06 1.0418172e-05 -384.61663 0 364891 -384.61663 -384.61663 -2.6476551e-07 -2.2119753e-07 -4.06382e-07 -1.66717e-07 -384.61663 0 Loop time of 1.23574 on 1 procs for 828 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.614025876 -384.616628382 -384.616628382 Force two-norm initial, final = 0.571455 7.49243e-10 Force max component initial, final = 0.542224 4.89234e-10 Final line search alpha, max atom move = 1 4.89234e-10 Iterations, force evaluations = 828 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0423 | 1.0423 | 1.0423 | 0.0 | 84.34 Neigh | 0.040047 | 0.040047 | 0.040047 | 0.0 | 3.24 Comm | 0.026177 | 0.026177 | 0.026177 | 0.0 | 2.12 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.07 Other | | 0.1262 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364891 -384.56982 -384.56982 152.54406 -56.652765 70.792565 443.49237 -384.56982 0 364900 -384.57166 -384.57166 82.927339 32.977893 132.14834 83.655784 -384.57166 0 365000 -384.5723 -384.5723 -6.1130021 -16.326189 3.7100602 -5.7228775 -384.5723 0 365100 -384.5723 -384.5723 0.37738195 0.10510413 1.3725641 -0.34552238 -384.5723 0 365200 -384.5723 -384.5723 0.043347601 0.091931497 0.028471211 0.0096400957 -384.5723 0 365300 -384.5723 -384.5723 -0.049831582 -0.1216598 -0.034909419 0.007074476 -384.5723 0 365379 -384.5723 -384.5723 -0.00054833833 -0.00031819408 -0.000739424 -0.00058739693 -384.5723 0 Loop time of 0.58772 on 1 procs for 488 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.569815995 -384.572303815 -384.572303815 Force two-norm initial, final = 0.562741 1.21902e-06 Force max component initial, final = 0.533942 8.90405e-07 Final line search alpha, max atom move = 1 8.90405e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47863 | 0.47863 | 0.47863 | 0.0 | 81.44 Neigh | 0.031064 | 0.031064 | 0.031064 | 0.0 | 5.29 Comm | 0.015978 | 0.015978 | 0.015978 | 0.0 | 2.72 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.01 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.08 Other | | 0.06147 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365379 -384.52949 -384.52949 142.50714 -51.732849 66.937941 412.31633 -384.52949 0 365400 -384.53136 -384.53136 8.8448296 4.1305268 -1.7411349 24.145097 -384.53136 0 365500 -384.5316 -384.5316 -12.226798 -3.3670524 -14.843358 -18.469983 -384.5316 0 365600 -384.53161 -384.53161 -1.1687966 -1.8930095 0.016449559 -1.6298298 -384.53161 0 365700 -384.53161 -384.53161 0.041908425 0.29105942 0.19614106 -0.3614752 -384.53161 0 365800 -384.53161 -384.53161 0.011892919 0.056940892 0.027980414 -0.049242548 -384.53161 0 365900 -384.53161 -384.53161 -2.0398726e-05 -7.4101411e-05 3.2198799e-05 -1.9293565e-05 -384.53161 0 366000 -384.53161 -384.53161 -1.4105589e-06 -2.5773616e-05 2.4950218e-05 -3.4082788e-06 -384.53161 0 366094 -384.53161 -384.53161 1.4493187e-07 1.3120936e-07 7.021087e-08 2.3337536e-07 -384.53161 0 Loop time of 0.891338 on 1 procs for 715 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.529488296 -384.531611622 -384.531611622 Force two-norm initial, final = 0.522935 3.35566e-10 Force max component initial, final = 0.496533 2.81006e-10 Final line search alpha, max atom move = 1 2.81006e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7599 | 0.7599 | 0.7599 | 0.0 | 85.25 Neigh | 0.038644 | 0.038644 | 0.038644 | 0.0 | 4.34 Comm | 0.02347 | 0.02347 | 0.02347 | 0.0 | 2.63 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.08 Other | | 0.06844 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366094 -384.49485 -384.49485 124.67395 -45.256381 59.097347 360.18089 -384.49485 0 366100 -384.49602 -384.49602 -71.781966 -29.829283 -110.52193 -74.994688 -384.49602 0 366200 -384.49646 -384.49646 -7.8319581 -11.553233 -6.246081 -5.6965598 -384.49646 0 366300 -384.49646 -384.49646 0.72531333 1.4279974 -0.060980769 0.80892333 -384.49646 0 366400 -384.49646 -384.49646 0.146657 0.29663477 0.21719648 -0.073860264 -384.49646 0 366500 -384.49646 -384.49646 0.025136402 0.04329175 0.21709649 -0.18497903 -384.49646 0 366600 -384.49646 -384.49646 -0.0042189556 -0.0028865904 -0.0056089736 -0.0041613027 -384.49646 0 366664 -384.49646 -384.49646 -7.7905796e-05 0.00029655174 -0.00030278562 -0.00022748351 -384.49646 0 Loop time of 0.756378 on 1 procs for 570 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.494847425 -384.496463199 -384.496463199 Force two-norm initial, final = 0.456782 5.83414e-07 Force max component initial, final = 0.433855 3.64786e-07 Final line search alpha, max atom move = 1 3.64786e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63237 | 0.63237 | 0.63237 | 0.0 | 83.61 Neigh | 0.050559 | 0.050559 | 0.050559 | 0.0 | 6.68 Comm | 0.016685 | 0.016685 | 0.016685 | 0.0 | 2.21 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.08 Other | | 0.05608 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366664 -384.46675 -384.46675 102.49434 -36.894826 48.856782 295.52106 -384.46675 0 366700 -384.46777 -384.46777 24.551063 15.326637 33.49247 24.834082 -384.46777 0 366800 -384.46783 -384.46783 -3.5331355 -3.7653337 -4.152553 -2.6815198 -384.46783 0 366900 -384.46784 -384.46784 0.0640482 -0.018720907 0.13906035 0.071805155 -384.46784 0 367000 -384.46784 -384.46784 0.13863549 0.1444777 0.091112299 0.18031648 -384.46784 0 367100 -384.46784 -384.46784 -2.762036e-08 -2.290982e-06 3.5055401e-06 -1.2974191e-06 -384.46784 0 367191 -384.46784 -384.46784 2.2667173e-08 -1.0677292e-07 1.7542766e-07 -6.5321851e-10 -384.46784 0 Loop time of 0.542175 on 1 procs for 527 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 = -384.466745414 -384.467835619 -384.467835619 Force two-norm initial, final = 0.374722 2.52279e-10 Force max component initial, final = 0.356047 2.11391e-10 Final line search alpha, max atom move = 1 2.11391e-10 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45467 | 0.45467 | 0.45467 | 0.0 | 83.86 Neigh | 0.026675 | 0.026675 | 0.026675 | 0.0 | 4.92 Comm | 0.01604 | 0.01604 | 0.01604 | 0.0 | 2.96 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.10 Other | | 0.04417 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367191 -384.44566 -384.44566 77.60592 -27.500085 37.128549 223.1893 -384.44566 0 367200 -384.44611 -384.44611 39.150424 27.170819 55.586332 34.694122 -384.44611 0 367300 -384.44628 -384.44628 -4.129102 -4.0374059 -11.388224 3.0383244 -384.44628 0 367400 -384.44628 -384.44628 -0.24453923 0.13638306 -0.42296305 -0.44703769 -384.44628 0 367500 -384.44628 -384.44628 -0.022725748 -0.13886882 0.41221763 -0.34152605 -384.44628 0 367600 -384.44628 -384.44628 0.003318961 0.0036556868 0.0036173185 0.0026838776 -384.44628 0 367700 -384.44628 -384.44628 1.3032779e-08 -9.3971284e-08 -5.211172e-08 1.8518134e-07 -384.44628 0 367800 -384.44628 -384.44628 -7.2901816e-09 -1.4801715e-08 -5.5377084e-09 -1.5311217e-09 -384.44628 0 367833 -384.44628 -384.44628 -1.1275222e-08 -1.6929137e-08 -7.4766679e-09 -9.4198614e-09 -384.44628 0 Loop time of 0.739192 on 1 procs for 642 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.445657229 -384.44628407 -384.44628407 Force two-norm initial, final = 0.282963 2.53505e-11 Force max component initial, final = 0.268951 2.04047e-11 Final line search alpha, max atom move = 1 2.04047e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63172 | 0.63172 | 0.63172 | 0.0 | 85.46 Neigh | 0.026952 | 0.026952 | 0.026952 | 0.0 | 3.65 Comm | 0.020063 | 0.020063 | 0.020063 | 0.0 | 2.71 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.09 Other | | 0.05962 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367833 -384.43167 -384.43167 51.831487 -17.424941 24.343 148.5764 -384.43167 0 367841 -384.43177 -384.43177 -10.015463 2.1647993 -0.82847354 -31.382716 -384.43177 0 Loop time of 0.027355 on 1 procs for 8 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.431667093 -384.431771905 -384.431771905 Force two-norm initial, final = 0.188093 0.0495177 Force max component initial, final = 0.179066 0.0378187 Final line search alpha, max atom move = 3.221e-06 1.21814e-07 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020141 | 0.020141 | 0.020141 | 0.0 | 73.63 Neigh | 0.004421 | 0.004421 | 0.004421 | 0.0 | 16.16 Comm | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.08 Other | | 0.001815 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367841 -384.42474 -384.42474 14.990708 -6.0961103 10.660493 40.407742 -384.42474 0 367900 -384.42516 -384.42516 7.4485425 12.093872 3.071579 7.1801762 -384.42516 0 368000 -384.42519 -384.42519 -0.074657141 -0.1206899 0.10252865 -0.20581017 -384.42519 0 368100 -384.42519 -384.42519 0.49692082 1.2909184 0.025004817 0.17483921 -384.42519 0 368200 -384.42519 -384.42519 -0.0060223925 0.01574272 -0.0035978623 -0.030212035 -384.42519 0 368300 -384.42519 -384.42519 -0.42686337 -0.4256423 -0.46150171 -0.39344612 -384.42519 0 368400 -384.42519 -384.42519 0.00096811863 -0.00063931585 -0.0029509234 0.0064945952 -384.42519 0 368500 -384.42519 -384.42519 1.6290383e-05 3.1655717e-05 1.8479449e-05 -1.2640166e-06 -384.42519 0 368600 -384.42519 -384.42519 5.1363718e-08 9.5779624e-07 1.765148e-06 -2.5688531e-06 -384.42519 0 368700 -384.42519 -384.42519 1.3582935e-11 2.7058293e-09 6.356592e-10 -3.3007397e-09 -384.42519 0 368725 -384.42519 -384.42519 1.6114573e-09 1.2309777e-09 2.0025286e-09 1.6008655e-09 -384.42519 0 Loop time of 1.12668 on 1 procs for 884 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.424744821 -384.425190083 -384.425190083 Force two-norm initial, final = 0.0741504 4.10696e-12 Force max component initial, final = 0.048704 2.41375e-12 Final line search alpha, max atom move = 1 2.41375e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96883 | 0.96883 | 0.96883 | 0.0 | 85.99 Neigh | 0.029621 | 0.029621 | 0.029621 | 0.0 | 2.63 Comm | 0.030468 | 0.030468 | 0.030468 | 0.0 | 2.70 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.09 Other | | 0.09651 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368725 -384.42619 -384.42619 -3.5052768 1.3392015 -1.635929 -10.219103 -384.42619 0 368800 -384.4262 -384.4262 -1.7608416 -0.1461019 -1.0438841 -4.0925389 -384.4262 0 368900 -384.4262 -384.4262 -0.012501024 0.02258225 -0.093524309 0.033438987 -384.4262 0 369000 -384.4262 -384.4262 0.0051375273 0.0070415693 0.001129961 0.0072410514 -384.4262 0 369100 -384.4262 -384.4262 -0.00032954841 -0.0004711774 -0.00018490537 -0.00033256246 -384.4262 0 369200 -384.4262 -384.4262 1.1633996e-09 -9.8612817e-09 1.1947979e-08 1.4035019e-09 -384.4262 0 369237 -384.4262 -384.4262 -1.0048793e-09 -4.1895028e-10 -9.1382987e-10 -1.6818577e-09 -384.4262 0 Loop time of 0.843254 on 1 procs for 512 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.426192791 -384.426200174 -384.426200174 Force two-norm initial, final = 0.0144925 4.06675e-12 Force max component initial, final = 0.0123179 2.02729e-12 Final line search alpha, max atom move = 1 2.02729e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75773 | 0.75773 | 0.75773 | 0.0 | 89.86 Neigh | 0.0028753 | 0.0028753 | 0.0028753 | 0.0 | 0.34 Comm | 0.015395 | 0.015395 | 0.015395 | 0.0 | 1.83 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.07 Other | | 0.06658 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 369237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369237 -384.43433 -384.43433 -28.84926 12.967502 -13.350981 -86.164301 -384.43433 0 369300 -384.43443 -384.43443 0.16038761 -6.2324883 0.71096387 6.0026873 -384.43443 0 369400 -384.43443 -384.43443 0.0074109622 0.43305352 -0.81987847 0.40905784 -384.43443 0 369500 -384.43443 -384.43443 -0.073609373 -0.068225638 -0.042795986 -0.1098065 -384.43443 0 369600 -384.43443 -384.43443 7.4594579e-06 2.8295054e-06 4.7550755e-06 1.4793793e-05 -384.43443 0 369700 -384.43443 -384.43443 2.6130591e-07 2.8149081e-07 2.1393e-07 2.8849691e-07 -384.43443 0 369722 -384.43443 -384.43443 -1.091132e-08 -1.0808899e-08 -1.3515923e-08 -8.4091383e-09 -384.43443 0 Loop time of 0.902163 on 1 procs for 485 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.43433255 -384.434434393 -384.434434393 Force two-norm initial, final = 0.109523 3.01391e-11 Force max component initial, final = 0.10386 1.62909e-11 Final line search alpha, max atom move = 1 1.62909e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73893 | 0.73893 | 0.73893 | 0.0 | 81.91 Neigh | 0.034101 | 0.034101 | 0.034101 | 0.0 | 3.78 Comm | 0.014807 | 0.014807 | 0.014807 | 0.0 | 1.64 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.06 Other | | 0.1137 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 369722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369722 -384.44981 -384.44981 -54.568471 21.22076 -26.769419 -158.15676 -384.44981 0 369800 -384.45049 -384.45049 0.10059517 -3.5595566 0.54791195 3.3134302 -384.45049 0 369900 -384.4505 -384.4505 0.18397523 -0.2785583 0.38672309 0.4437609 -384.4505 0 370000 -384.4505 -384.4505 0.18048983 0.36881685 0.15989909 0.012753548 -384.4505 0 370100 -384.4505 -384.4505 0.088476716 0.09669678 0.11619643 0.05253694 -384.4505 0 370200 -384.4505 -384.4505 -0.0025715446 -0.007612657 -0.017084792 0.016982815 -384.4505 0 370300 -384.4505 -384.4505 -0.00035361552 -0.00024528801 -0.00037776729 -0.00043779127 -384.4505 0 370400 -384.4505 -384.4505 1.135208e-05 -6.9811503e-05 0.00017099793 -6.7130187e-05 -384.4505 0 370500 -384.4505 -384.4505 -1.9377174e-07 -2.7339534e-07 5.9607803e-08 -3.6752769e-07 -384.4505 0 370600 -384.4505 -384.4505 -3.8472719e-09 -3.6898607e-09 -1.480122e-08 6.9492654e-09 -384.4505 0 370623 -384.4505 -384.4505 2.1475741e-08 8.3217428e-09 1.5877191e-08 4.0228289e-08 -384.4505 0 Loop time of 1.18991 on 1 procs for 901 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.449814116 -384.450495888 -384.450495888 Force two-norm initial, final = 0.200935 5.33644e-11 Force max component initial, final = 0.190627 4.84894e-11 Final line search alpha, max atom move = 1 4.84894e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0532 | 1.0532 | 1.0532 | 0.0 | 88.51 Neigh | 0.020598 | 0.020598 | 0.020598 | 0.0 | 1.73 Comm | 0.027746 | 0.027746 | 0.027746 | 0.0 | 2.33 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.09 Other | | 0.08709 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370623 -384.47284 -384.47284 -78.819069 29.434264 -38.170781 -227.72069 -384.47284 0 370700 -384.47387 -384.47387 -2.0231051 -1.5342247 -0.59506374 -3.9400268 -384.47387 0 370800 -384.47389 -384.47389 -0.49124003 -0.3961359 0.3634738 -1.441058 -384.47389 0 370900 -384.47389 -384.47389 -0.49789221 -0.18269436 -0.2571743 -1.053808 -384.47389 0 371000 -384.47389 -384.47389 0.0044307914 -0.11673793 0.037476069 0.092554239 -384.47389 0 371100 -384.47389 -384.47389 1.9680959e-05 2.0931391e-05 -2.0276314e-05 5.8387798e-05 -384.47389 0 371200 -384.47389 -384.47389 1.4261224e-05 8.7734602e-06 2.2926068e-05 1.1084143e-05 -384.47389 0 371300 -384.47389 -384.47389 2.3746434e-06 1.860276e-06 2.3075386e-06 2.9561158e-06 -384.47389 0 371400 -384.47389 -384.47389 7.1527085e-09 7.1540756e-09 7.4761018e-09 6.8279481e-09 -384.47389 0 371404 -384.47389 -384.47389 9.5855372e-10 4.9196361e-09 -1.4661156e-09 -5.7785932e-10 -384.47389 0 Loop time of 0.870723 on 1 procs for 781 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.472844614 -384.47389132 -384.47389132 Force two-norm initial, final = 0.288986 1.10426e-11 Force max component initial, final = 0.274443 5.92759e-12 Final line search alpha, max atom move = 1 5.92759e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74784 | 0.74784 | 0.74784 | 0.0 | 85.89 Neigh | 0.019086 | 0.019086 | 0.019086 | 0.0 | 2.19 Comm | 0.024656 | 0.024656 | 0.024656 | 0.0 | 2.83 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.10 Other | | 0.07806 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371404 -384.5028 -384.5028 -100.93035 36.787626 -48.502996 -291.07569 -384.5028 0 371500 -384.50429 -384.50429 2.1329091 2.3322314 0.56320994 3.5032859 -384.50429 0 371600 -384.5043 -384.5043 0.13383051 0.13508707 0.15965668 0.10674778 -384.5043 0 371700 -384.5043 -384.5043 0.64456879 1.237635 0.51335638 0.18271503 -384.5043 0 371800 -384.5043 -384.5043 0.002144523 -0.0032889198 0.023523581 -0.013801092 -384.5043 0 371900 -384.5043 -384.5043 0.0035945765 -0.0020689108 0.013093804 -0.00024116331 -384.5043 0 372000 -384.5043 -384.5043 4.8427458e-05 -5.7932928e-05 -0.00013446261 0.00033767791 -384.5043 0 372100 -384.5043 -384.5043 1.5207807e-05 1.3175198e-05 6.1526714e-05 -2.9078491e-05 -384.5043 0 372200 -384.5043 -384.5043 -1.2436825e-08 -5.462529e-08 -1.0912433e-08 2.8227247e-08 -384.5043 0 372226 -384.5043 -384.5043 -1.173784e-09 -1.5104348e-09 -5.3883134e-10 -1.472086e-09 -384.5043 0 Loop time of 1.3846 on 1 procs for 822 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.50279986 -384.504302758 -384.504302758 Force two-norm initial, final = 0.369209 6.85171e-12 Force max component initial, final = 0.350743 1.81948e-12 Final line search alpha, max atom move = 1 1.81948e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1795 | 1.1795 | 1.1795 | 0.0 | 85.19 Neigh | 0.029133 | 0.029133 | 0.029133 | 0.0 | 2.10 Comm | 0.052653 | 0.052653 | 0.052653 | 0.0 | 3.80 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.06 Other | | 0.1223 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372226 -384.5394 -384.5394 -121.09694 41.145955 -57.112514 -347.32425 -384.5394 0 372300 -384.54101 -384.54101 6.8075148 15.766323 -2.6227377 7.2789589 -384.54101 0 372400 -384.54106 -384.54106 -0.68506322 -1.9621937 -0.088335601 -0.0046603372 -384.54106 0 372500 -384.54106 -384.54106 0.0067555158 0.00089024824 0.05091164 -0.03153534 -384.54106 0 372600 -384.54106 -384.54106 0.00037457936 -0.018412006 0.020968902 -0.0014331575 -384.54106 0 372700 -384.54106 -384.54106 -4.5767224e-05 0.00084023219 -0.00093240697 -4.5126899e-05 -384.54106 0 372800 -384.54106 -384.54106 2.6147082e-05 0.00019964158 3.2524849e-05 -0.00015372518 -384.54106 0 372900 -384.54106 -384.54106 9.6261408e-06 5.7153678e-06 1.235441e-05 1.0808644e-05 -384.54106 0 373000 -384.54106 -384.54106 -1.688963e-07 -1.5027387e-07 -1.5161554e-07 -2.0479948e-07 -384.54106 0 373066 -384.54106 -384.54106 -2.0657588e-08 -1.5274286e-08 -2.2065826e-08 -2.4632652e-08 -384.54106 0 Loop time of 1.4622 on 1 procs for 840 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.539401849 -384.541060305 -384.541060305 Force two-norm initial, final = 0.439977 5.1868e-11 Force max component initial, final = 0.41844 2.96796e-11 Final line search alpha, max atom move = 1 2.96796e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2237 | 1.2237 | 1.2237 | 0.0 | 83.69 Neigh | 0.033447 | 0.033447 | 0.033447 | 0.0 | 2.29 Comm | 0.043549 | 0.043549 | 0.043549 | 0.0 | 2.98 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.06 Other | | 0.1604 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373066 -384.5809 -384.5809 -135.20437 45.596535 -63.139316 -388.07034 -384.5809 0 373100 -384.58282 -384.58282 -8.6781697 -24.115122 9.2422731 -11.16166 -384.58282 0 373200 -384.583 -384.583 -0.34655975 0.98597269 -3.2085934 1.1829415 -384.583 0 373300 -384.583 -384.583 0.38479452 0.55398268 0.58434298 0.016057897 -384.583 0 373400 -384.583 -384.583 0.10898124 0.14268647 0.17359353 0.010663706 -384.583 0 373500 -384.583 -384.583 0.010427705 0.019885318 0.003712803 0.0076849931 -384.583 0 373558 -384.583 -384.583 0.0057474803 0.016853312 -0.0078801195 0.0082692485 -384.583 0 Loop time of 0.645389 on 1 procs for 492 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.580895282 -384.58299886 -384.58299886 Force two-norm initial, final = 0.491579 2.48126e-05 Force max component initial, final = 0.467423 2.02906e-05 Final line search alpha, max atom move = 1 2.02906e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54762 | 0.54762 | 0.54762 | 0.0 | 84.85 Neigh | 0.035171 | 0.035171 | 0.035171 | 0.0 | 5.45 Comm | 0.016458 | 0.016458 | 0.016458 | 0.0 | 2.55 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.08 Other | | 0.04549 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373558 -384.62594 -384.62594 -143.10577 47.424345 -65.742614 -410.99903 -384.62594 0 373600 -384.62819 -384.62819 -28.172177 -76.078937 8.3511054 -16.788701 -384.62819 0 373700 -384.62833 -384.62833 -4.7979301 1.8774017 -6.2191147 -10.052077 -384.62833 0 373800 -384.62834 -384.62834 -0.9196389 -1.3062275 -0.77536272 -0.67732651 -384.62834 0 373900 -384.62834 -384.62834 -0.062735653 0.19934295 -0.15679173 -0.23075818 -384.62834 0 374000 -384.62834 -384.62834 0.091362059 0.12837087 0.064846632 0.080868674 -384.62834 0 374100 -384.62834 -384.62834 -0.00098846122 0.00037489608 -0.0010487871 -0.0022914927 -384.62834 0 374200 -384.62834 -384.62834 -1.5684442e-06 -6.7239393e-06 -7.1039408e-06 9.1225474e-06 -384.62834 0 374300 -384.62834 -384.62834 1.5296078e-07 -3.9402891e-06 2.8968562e-06 1.5023153e-06 -384.62834 0 374397 -384.62834 -384.62834 -3.76549e-09 -7.5896283e-09 -4.3435907e-09 6.3674897e-10 -384.62834 0 Loop time of 1.03048 on 1 procs for 839 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.625939239 -384.628336433 -384.628336433 Force two-norm initial, final = 0.520511 1.41747e-11 Force max component initial, final = 0.494917 9.13495e-12 Final line search alpha, max atom move = 1 9.13495e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90343 | 0.90343 | 0.90343 | 0.0 | 87.67 Neigh | 0.024345 | 0.024345 | 0.024345 | 0.0 | 2.36 Comm | 0.025079 | 0.025079 | 0.025079 | 0.0 | 2.43 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.08 Other | | 0.07661 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374397 -384.6717 -384.6717 -141.54536 48.608334 -63.38048 -409.86393 -384.6717 0 374400 -384.6719 -384.6719 112.48454 -12.32151 84.494351 265.28078 -384.6719 0 374500 -384.6741 -384.6741 4.4485077 4.7696406 5.0318756 3.5440068 -384.6741 0 374600 -384.67412 -384.67412 -0.17722508 -0.15176019 -0.62206506 0.24215 -384.67412 0 374700 -384.67412 -384.67412 -0.37863121 0.21421098 -1.7979337 0.44782907 -384.67412 0 374800 -384.67412 -384.67412 0.013617723 0.11543369 -0.032590148 -0.04199037 -384.67412 0 374900 -384.67412 -384.67412 0.018549014 0.01852097 0.014509788 0.022616283 -384.67412 0 375000 -384.67412 -384.67412 0.022396973 0.023445563 0.029304468 0.014440886 -384.67412 0 375089 -384.67412 -384.67412 -0.0011171769 -0.0010869368 -0.0039803672 0.0017157732 -384.67412 0 Loop time of 0.737832 on 1 procs for 692 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 = -384.671702865 -384.674122423 -384.674122423 Force two-norm initial, final = 0.519094 6.16563e-06 Force max component initial, final = 0.493424 4.79097e-06 Final line search alpha, max atom move = 1 4.79097e-06 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60826 | 0.60826 | 0.60826 | 0.0 | 82.44 Neigh | 0.045541 | 0.045541 | 0.045541 | 0.0 | 6.17 Comm | 0.021947 | 0.021947 | 0.021947 | 0.0 | 2.97 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.10 Other | | 0.06123 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375089 -384.71541 -384.71541 -132.5426 38.82164 -56.148451 -380.30098 -384.71541 0 375100 -384.71698 -384.71698 -145.91423 -76.699947 -79.409858 -281.6329 -384.71698 0 375200 -384.71751 -384.71751 -5.1853255 -6.3098571 -2.3138105 -6.932309 -384.71751 0 375300 -384.71752 -384.71752 -0.56738628 0.36891892 -1.0365471 -1.0345306 -384.71752 0 375400 -384.71752 -384.71752 -0.21577121 0.011469633 -0.4509224 -0.20786085 -384.71752 0 375500 -384.71752 -384.71752 -0.3016337 -0.1937829 -0.45353099 -0.25758721 -384.71752 0 375600 -384.71752 -384.71752 -0.1448157 -0.085009875 -0.13011544 -0.21932179 -384.71752 0 375700 -384.71752 -384.71752 -0.066515323 0.048769506 -0.19659918 -0.051716294 -384.71752 0 375800 -384.71752 -384.71752 1.2320869 1.598032 0.74911884 1.3491098 -384.71752 0 375900 -384.71752 -384.71752 0.12911334 0.12825345 0.22751172 0.031574837 -384.71752 0 376000 -384.71752 -384.71752 0.018566305 0.011194843 -0.0035825806 0.048086652 -384.71752 0 376100 -384.71752 -384.71752 0.0079920949 0.010215121 0.010678648 0.0030825157 -384.71752 0 376200 -384.71752 -384.71752 1.2932533e-05 0.00015505157 5.7359225e-05 -0.0001736132 -384.71752 0 376300 -384.71752 -384.71752 -1.0271289e-05 -1.2968982e-05 -8.1556838e-06 -9.6892025e-06 -384.71752 0 376400 -384.71752 -384.71752 1.8546173e-09 6.2437496e-10 -2.989137e-10 5.2383907e-09 -384.71752 0 376415 -384.71752 -384.71752 -2.4458961e-09 9.3008077e-10 -3.1800841e-09 -5.087685e-09 -384.71752 0 Loop time of 1.52691 on 1 procs for 1326 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.715414271 -384.717524007 -384.717524007 Force two-norm initial, final = 0.480668 8.69413e-12 Force max component initial, final = 0.457722 6.12455e-12 Final line search alpha, max atom move = 1 6.12455e-12 Iterations, force evaluations = 1326 2652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2687 | 1.2687 | 1.2687 | 0.0 | 83.09 Neigh | 0.04112 | 0.04112 | 0.04112 | 0.0 | 2.69 Comm | 0.039552 | 0.039552 | 0.039552 | 0.0 | 2.59 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.02 Modify | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 0.09 Other | | 0.1759 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376415 -384.75247 -384.75247 -110.32582 27.431787 -41.928417 -316.48083 -384.75247 0 376500 -384.75391 -384.75391 -7.2427588 0.022952981 -7.7692755 -13.981954 -384.75391 0 376600 -384.75395 -384.75395 0.056079608 -1.2013246 1.1178961 0.25166738 -384.75395 0 376700 -384.75395 -384.75395 0.17141043 -0.039460045 0.31295036 0.24074097 -384.75395 0 376800 -384.75395 -384.75395 -0.00067908167 -0.0091938429 0.014994522 -0.0078379245 -384.75395 0 376900 -384.75395 -384.75395 -0.0001508718 -0.0014253714 -0.0011661292 0.0021388852 -384.75395 0 376912 -384.75395 -384.75395 -0.00032491093 0.00033248995 3.7820429e-05 -0.0013450432 -384.75395 0 Loop time of 0.545235 on 1 procs for 497 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.752472432 -384.753948717 -384.753948717 Force two-norm initial, final = 0.398968 1.75892e-06 Force max component initial, final = 0.380826 1.61878e-06 Final line search alpha, max atom move = 1 1.61878e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44266 | 0.44266 | 0.44266 | 0.0 | 81.19 Neigh | 0.040254 | 0.040254 | 0.040254 | 0.0 | 7.38 Comm | 0.016709 | 0.016709 | 0.016709 | 0.0 | 3.06 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.09 Other | | 0.04502 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376912 -384.77884 -384.77884 -77.949908 8.8160647 -21.295048 -221.37074 -384.77884 0 377000 -384.77955 -384.77955 -9.4380437 -3.1500041 -16.403678 -8.7604492 -384.77955 0 377100 -384.77956 -384.77956 -0.032976715 -0.027323167 -0.019909451 -0.051697527 -384.77956 0 377200 -384.77956 -384.77956 3.9822513e-05 0.00020158453 -0.00022492346 0.00014280648 -384.77956 0 377275 -384.77956 -384.77956 -1.6880054e-07 -5.8886326e-06 -1.1311533e-05 1.6693764e-05 -384.77956 0 Loop time of 0.405727 on 1 procs for 363 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.778836189 -384.779560161 -384.779560161 Force two-norm initial, final = 0.277391 2.80121e-08 Force max component initial, final = 0.266332 2.00867e-08 Final line search alpha, max atom move = 1 2.00867e-08 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34008 | 0.34008 | 0.34008 | 0.0 | 83.82 Neigh | 0.018052 | 0.018052 | 0.018052 | 0.0 | 4.45 Comm | 0.011793 | 0.011793 | 0.011793 | 0.0 | 2.91 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.09 Other | | 0.03537 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377275 -384.79052 -384.79052 -34.396983 -10.123745 4.1845183 -97.251721 -384.79052 0 377300 -384.79066 -384.79066 2.6973294 2.0929941 3.4682751 2.5307189 -384.79066 0 377400 -384.79067 -384.79067 -1.0402045 -2.0043281 -0.014815455 -1.10147 -384.79067 0 377500 -384.79067 -384.79067 -0.78065752 -0.85750196 -1.7150837 0.23061309 -384.79067 0 377600 -384.79067 -384.79067 -0.85360142 -1.2671241 -1.7213512 0.42767108 -384.79067 0 377700 -384.79067 -384.79067 -0.23144156 -0.40131223 -0.30721211 0.014199654 -384.79067 0 377800 -384.79067 -384.79067 -0.0067456291 -0.0050221547 -0.0049621153 -0.010252617 -384.79067 0 377900 -384.79067 -384.79067 -8.7407144e-06 -9.5957759e-06 -5.8955884e-06 -1.0730779e-05 -384.79067 0 377997 -384.79067 -384.79067 -4.2466943e-08 -4.1156879e-08 -4.9029379e-08 -3.721457e-08 -384.79067 0 Loop time of 0.77138 on 1 procs for 722 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790519607 -384.790674942 -384.790674942 Force two-norm initial, final = 0.122488 1.06107e-10 Force max component initial, final = 0.11699 5.89761e-11 Final line search alpha, max atom move = 1 5.89761e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66886 | 0.66886 | 0.66886 | 0.0 | 86.71 Neigh | 0.010684 | 0.010684 | 0.010684 | 0.0 | 1.39 Comm | 0.021438 | 0.021438 | 0.021438 | 0.0 | 2.78 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.09 Other | | 0.06952 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 377997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377997 -384.78625 -384.78625 12.623094 -33.911107 31.059315 40.721073 -384.78625 0 378000 -384.78626 -384.78626 13.723995 6.5423425 9.1698168 25.459825 -384.78626 0 378100 -384.7863 -384.7863 -0.23164899 -0.35410496 -0.19707285 -0.14376917 -384.7863 0 378200 -384.7863 -384.7863 0.10450044 0.1386041 0.14711972 0.027777502 -384.7863 0 378300 -384.7863 -384.7863 0.069266772 0.073058966 0.084029815 0.050711537 -384.7863 0 378373 -384.7863 -384.7863 0.00048545642 -0.00034774561 0.00038241042 0.0014217044 -384.7863 0 Loop time of 0.390851 on 1 procs for 376 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.786250932 -384.786298292 -384.786298292 Force two-norm initial, final = 0.0761531 1.02794e-05 Force max component initial, final = 0.0489834 2.15075e-06 Final line search alpha, max atom move = 1 2.15075e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34087 | 0.34087 | 0.34087 | 0.0 | 87.21 Neigh | 0.0042729 | 0.0042729 | 0.0042729 | 0.0 | 1.09 Comm | 0.010727 | 0.010727 | 0.010727 | 0.0 | 2.74 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.10 Other | | 0.03452 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378373 -384.76663 -384.76663 59.784266 -50.639307 56.954863 173.03724 -384.76663 0 378400 -384.76702 -384.76702 -12.593302 -17.341025 -26.609453 6.1705731 -384.76702 0 378500 -384.76706 -384.76706 1.5220944 -1.4826431 2.7018512 3.347075 -384.76706 0 378600 -384.76706 -384.76706 0.52044271 0.70563053 -0.060274711 0.91597233 -384.76706 0 378700 -384.76706 -384.76706 0.73350696 0.20108986 1.6396089 0.35982212 -384.76706 0 378800 -384.76706 -384.76706 0.066244571 0.059092243 0.066775529 0.07286594 -384.76706 0 378900 -384.76706 -384.76706 1.6091938e-06 1.4516961e-05 4.4108839e-05 -5.3798218e-05 -384.76706 0 379000 -384.76706 -384.76706 6.7889225e-06 9.2200533e-06 3.3210795e-06 7.8256346e-06 -384.76706 0 379100 -384.76706 -384.76706 -2.4431319e-08 2.309866e-07 1.9921145e-07 -5.03492e-07 -384.76706 0 379168 -384.76706 -384.76706 -1.9209911e-09 -1.2163464e-09 -2.8990202e-09 -1.6476067e-09 -384.76706 0 Loop time of 0.87772 on 1 procs for 795 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.766627658 -384.767062781 -384.767062781 Force two-norm initial, final = 0.234564 6.22005e-12 Force max component initial, final = 0.20815 3.48732e-12 Final line search alpha, max atom move = 1 3.48732e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73827 | 0.73827 | 0.73827 | 0.0 | 84.11 Neigh | 0.037108 | 0.037108 | 0.037108 | 0.0 | 4.23 Comm | 0.025378 | 0.025378 | 0.025378 | 0.0 | 2.89 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.10 Other | | 0.07594 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379168 -384.73615 -384.73615 94.457228 -68.484726 75.605184 276.25122 -384.73615 0 379200 -384.73714 -384.73714 -24.166131 -52.136543 6.3531855 -26.715036 -384.73714 0 379300 -384.7372 -384.7372 0.31661245 2.0130833 1.9653283 -3.0285743 -384.7372 0 379400 -384.7372 -384.7372 0.037648701 0.093666659 -0.2604304 0.27970985 -384.7372 0 379500 -384.7372 -384.7372 0.030491429 0.060398593 0.045706807 -0.014631113 -384.7372 0 379600 -384.7372 -384.7372 -2.8350762e-05 -5.1332703e-05 -9.5487702e-05 6.176812e-05 -384.7372 0 379700 -384.7372 -384.7372 -7.8265354e-07 -7.6460172e-06 -6.5715574e-06 1.1869614e-05 -384.7372 0 379757 -384.7372 -384.7372 9.3573829e-10 1.1536327e-08 -6.7306119e-08 5.8577007e-08 -384.7372 0 Loop time of 0.91499 on 1 procs for 589 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.73614514 -384.737200168 -384.737200168 Force two-norm initial, final = 0.365663 1.85183e-10 Force max component initial, final = 0.332338 8.09746e-11 Final line search alpha, max atom move = 1 8.09746e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76744 | 0.76744 | 0.76744 | 0.0 | 83.87 Neigh | 0.027461 | 0.027461 | 0.027461 | 0.0 | 3.00 Comm | 0.018589 | 0.018589 | 0.018589 | 0.0 | 2.03 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.07 Other | | 0.1007 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379757 -384.69914 -384.69914 117.67281 -77.916875 86.045678 344.88962 -384.69914 0 379800 -384.70068 -384.70068 -2.4275913 -3.0999154 -2.0757899 -2.1070686 -384.70068 0 379900 -384.70075 -384.70075 -0.86664535 -2.1128889 -0.42659941 -0.060447724 -384.70075 0 380000 -384.70075 -384.70075 -0.086778159 0.36189684 -0.51142559 -0.11080572 -384.70075 0 380100 -384.70075 -384.70075 -0.19374252 0.066320785 -0.58820122 -0.059347118 -384.70075 0 380200 -384.70075 -384.70075 -0.0035235967 -0.0014212769 -0.0074070274 -0.0017424858 -384.70075 0 380300 -384.70075 -384.70075 -5.9274419e-05 0.00030641188 -2.3745734e-05 -0.0004604894 -384.70075 0 380400 -384.70075 -384.70075 -1.9625457e-09 2.6408752e-06 8.3841516e-07 -3.485178e-06 -384.70075 0 380500 -384.70075 -384.70075 -1.3392653e-08 1.7237891e-08 -1.8670727e-07 1.2929142e-07 -384.70075 0 380515 -384.70075 -384.70075 1.5002767e-08 2.1002117e-08 1.6156786e-10 2.3844616e-08 -384.70075 0 Loop time of 1.14751 on 1 procs for 758 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.699139928 -384.700745812 -384.700745812 Force two-norm initial, final = 0.45207 4.36175e-11 Force max component initial, final = 0.41497 2.8685e-11 Final line search alpha, max atom move = 1 2.8685e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94903 | 0.94903 | 0.94903 | 0.0 | 82.70 Neigh | 0.026608 | 0.026608 | 0.026608 | 0.0 | 2.32 Comm | 0.054541 | 0.054541 | 0.054541 | 0.0 | 4.75 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.07 Other | | 0.1164 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 59 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 : 380515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380515 -384.67459 -384.67459 83.885175 30.669563 -16.94502 237.93098 -384.67459 0 380520 -384.67469 -384.67469 -63.489269 -151.69517 -132.92909 94.15645 -384.67469 0 Loop time of 0.032552 on 1 procs for 5 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 = -384.674593661 -384.67469086 -384.67469086 Force two-norm initial, final = 0.299375 0.276715 Force max component initial, final = 0.286329 0.182562 Final line search alpha, max atom move = 1.15552e-07 2.10954e-08 Iterations, force evaluations = 5 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025054 | 0.025054 | 0.025054 | 0.0 | 76.97 Neigh | 0.0038369 | 0.0038369 | 0.0038369 | 0.0 | 11.79 Comm | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.10 Other | | 0.002528 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4099 ave 4099 max 4099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19346 ave 19346 max 19346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19346 Ave neighs/atom = 166.776 Neighbor list builds = 7 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380520 -384.6276 -384.6276 84.784854 -223.7196 -46.729021 524.80318 -384.6276 0 380600 -384.63288 -384.63288 -5.581507 -18.349702 7.4361103 -5.8309295 -384.63288 0 380700 -384.63292 -384.63292 0.1695248 -0.061978241 0.56574665 0.0048059852 -384.63292 0 380800 -384.63292 -384.63292 -0.0078071339 0.12186277 -0.15672603 0.011441851 -384.63292 0 380900 -384.63292 -384.63292 -0.040522239 -0.38605211 0.15001391 0.11447148 -384.63292 0 381000 -384.63292 -384.63292 0.0011548877 0.019428643 -0.039398877 0.023434897 -384.63292 0 381100 -384.63292 -384.63292 0.025395205 0.012784267 0.013603729 0.049797618 -384.63292 0 381200 -384.63292 -384.63292 0.00039909081 0.00027122857 0.00089427777 3.1766075e-05 -384.63292 0 381300 -384.63292 -384.63292 4.6709079e-05 -0.00037143569 0.00031065362 0.00020090931 -384.63292 0 381400 -384.63292 -384.63292 -1.9233433e-07 -2.2560083e-07 -2.1485187e-07 -1.365503e-07 -384.63292 0 381492 -384.63292 -384.63292 5.3523645e-10 1.0472451e-11 1.0487756e-09 5.4646132e-10 -384.63292 0 Loop time of 1.52136 on 1 procs for 972 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.62759954 -384.632918158 -384.632918158 Force two-norm initial, final = 0.719628 2.66854e-12 Force max component initial, final = 0.631675 1.26258e-12 Final line search alpha, max atom move = 1 1.26258e-12 Iterations, force evaluations = 972 1943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3143 | 1.3143 | 1.3143 | 0.0 | 86.39 Neigh | 0.039933 | 0.039933 | 0.039933 | 0.0 | 2.62 Comm | 0.053465 | 0.053465 | 0.053465 | 0.0 | 3.51 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.07 Other | | 0.1124 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381492 -384.59002 -384.59002 139.32739 -64.498012 79.807437 402.67274 -384.59002 0 381500 -384.59154 -384.59154 -18.807199 -32.508246 -6.7281764 -17.185174 -384.59154 0 381600 -384.59207 -384.59207 2.0009 1.1946104 3.1981911 1.6098987 -384.59207 0 381700 -384.59208 -384.59208 -0.15060962 0.13254198 0.34176131 -0.92613214 -384.59208 0 381800 -384.59208 -384.59208 0.1087576 -0.29632586 0.33655811 0.28604056 -384.59208 0 381900 -384.59208 -384.59208 -0.00090966675 0.0031946987 -0.0027149098 -0.0032087891 -384.59208 0 382000 -384.59208 -384.59208 -4.0894318e-05 -0.00057211755 0.00035784034 9.1594262e-05 -384.59208 0 382100 -384.59208 -384.59208 -7.8427173e-08 -8.6569991e-07 -8.9258186e-09 6.3934421e-07 -384.59208 0 382200 -384.59208 -384.59208 -1.4472763e-07 -3.3465734e-08 -1.7849021e-07 -2.2222694e-07 -384.59208 0 382232 -384.59208 -384.59208 5.1727749e-10 -5.0843916e-11 5.9391378e-10 1.0087626e-09 -384.59208 0 Loop time of 0.822259 on 1 procs for 740 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 = -384.590017809 -384.592084038 -384.592084038 Force two-norm initial, final = 0.51622 2.30398e-12 Force max component initial, final = 0.484753 1.21421e-12 Final line search alpha, max atom move = 1 1.21421e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69874 | 0.69874 | 0.69874 | 0.0 | 84.98 Neigh | 0.028461 | 0.028461 | 0.028461 | 0.0 | 3.46 Comm | 0.023419 | 0.023419 | 0.023419 | 0.0 | 2.85 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.10 Other | | 0.07069 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 61 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382232 -384.55349 -384.55349 127.68935 -57.74651 72.491593 368.32298 -384.55349 0 382300 -384.55518 -384.55518 -5.398126 -1.998606 -13.403395 -0.7923771 -384.55518 0 382400 -384.55521 -384.55521 1.3585283 0.14623019 1.238161 2.6911937 -384.55521 0 382500 -384.55521 -384.55521 -0.11087669 -0.0058476917 -0.15087281 -0.17590956 -384.55521 0 382600 -384.55521 -384.55521 -0.0053399669 -0.0030069137 -0.0074324954 -0.0055804914 -384.55521 0 382700 -384.55521 -384.55521 0.00013637222 0.00010006402 0.00014542248 0.00016363015 -384.55521 0 382800 -384.55521 -384.55521 4.0320381e-05 4.0474994e-05 4.5028078e-05 3.545807e-05 -384.55521 0 382837 -384.55521 -384.55521 -3.4263814e-06 2.1621792e-06 -7.3612366e-06 -5.080087e-06 -384.55521 0 Loop time of 0.683486 on 1 procs for 605 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 = -384.553492535 -384.55520841 -384.55520841 Force two-norm initial, final = 0.471674 1.61877e-08 Force max component initial, final = 0.443503 8.86524e-09 Final line search alpha, max atom move = 1 8.86524e-09 Iterations, force evaluations = 605 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57047 | 0.57047 | 0.57047 | 0.0 | 83.47 Neigh | 0.03425 | 0.03425 | 0.03425 | 0.0 | 5.01 Comm | 0.020022 | 0.020022 | 0.020022 | 0.0 | 2.93 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.09 Other | | 0.05798 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382837 -384.52261 -384.52261 109.76449 -48.484283 61.864438 315.9133 -384.52261 0 382900 -384.52383 -384.52383 -8.8808993 -7.8738748 -12.784205 -5.9846181 -384.52383 0 383000 -384.52387 -384.52387 1.1298469 -0.059755324 -0.096414479 3.5457106 -384.52387 0 383100 -384.52387 -384.52387 2.4458749 0.93957898 2.6698875 3.7281582 -384.52387 0 383200 -384.52387 -384.52387 0.24229317 0.15930296 0.72153739 -0.15396084 -384.52387 0 383300 -384.52387 -384.52387 0.06728305 0.081128597 -0.00045865629 0.12117921 -384.52387 0 383400 -384.52387 -384.52387 0.053238069 0.091606198 -0.031323235 0.099431245 -384.52387 0 383500 -384.52387 -384.52387 0.022843529 0.049991275 -0.011433043 0.029972356 -384.52387 0 383600 -384.52387 -384.52387 1.5572268e-06 -0.0001108968 -0.00010230441 0.00021787289 -384.52387 0 383700 -384.52387 -384.52387 -7.5720188e-13 4.126968e-09 1.7435141e-09 -5.8727537e-09 -384.52387 0 383732 -384.52387 -384.52387 4.5542261e-09 -2.2537095e-08 1.8320854e-08 1.7878919e-08 -384.52387 0 Loop time of 1.04773 on 1 procs for 895 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.522607961 -384.523867858 -384.523867858 Force two-norm initial, final = 0.404187 4.60117e-11 Force max component initial, final = 0.380478 2.71519e-11 Final line search alpha, max atom move = 1 2.71519e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89671 | 0.89671 | 0.89671 | 0.0 | 85.59 Neigh | 0.020443 | 0.020443 | 0.020443 | 0.0 | 1.95 Comm | 0.028033 | 0.028033 | 0.028033 | 0.0 | 2.68 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.09 Other | | 0.1014 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383732 -384.49824 -384.49824 87.626435 -37.775614 49.109745 251.54517 -384.49824 0 383800 -384.49902 -384.49902 -7.4728438 -7.113046 0.064756601 -15.370242 -384.49902 0 383900 -384.49904 -384.49904 -1.8460851 -2.4394624 -1.0841593 -2.0146336 -384.49904 0 384000 -384.49904 -384.49904 -0.68395467 -0.41483732 -0.54782328 -1.0892034 -384.49904 0 384100 -384.49904 -384.49904 -0.007211989 -0.023642846 0.011552429 -0.0095455499 -384.49904 0 384200 -384.49904 -384.49904 -0.0018865736 -0.0050269664 -0.033671064 0.033038309 -384.49904 0 384272 -384.49904 -384.49904 -0.0011356153 -0.0034823315 -6.6785887e-05 0.00014227157 -384.49904 0 Loop time of 0.602157 on 1 procs for 540 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 = -384.498242093 -384.499043818 -384.499043818 Force two-norm initial, final = 0.321595 1.06603e-05 Force max component initial, final = 0.303012 4.1959e-06 Final line search alpha, max atom move = 1 4.1959e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51346 | 0.51346 | 0.51346 | 0.0 | 85.27 Neigh | 0.019496 | 0.019496 | 0.019496 | 0.0 | 3.24 Comm | 0.016897 | 0.016897 | 0.016897 | 0.0 | 2.81 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.09 Other | | 0.05164 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384272 -384.48089 -384.48089 62.882786 -26.386459 35.109028 179.92579 -384.48089 0 384283 -384.48121 -384.48121 -57.578152 -81.261052 13.358907 -104.83231 -384.48121 0 Loop time of 0.0396631 on 1 procs for 11 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.480891639 -384.48120785 -384.48120785 Force two-norm initial, final = 0.229921 0.161113 Force max component initial, final = 0.216773 0.12629 Final line search alpha, max atom move = 2.95293e-07 3.72926e-08 Iterations, force evaluations = 11 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029962 | 0.029962 | 0.029962 | 0.0 | 75.54 Neigh | 0.0051854 | 0.0051854 | 0.0051854 | 0.0 | 13.07 Comm | 0.0013335 | 0.0013335 | 0.0013335 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.09 Other | | 0.003148 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 384283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384283 -384.47048 -384.47048 -20.036722 -96.145235 33.757381 2.2776871 -384.47048 0 384300 -384.47072 -384.47072 -42.000923 -72.312469 14.831351 -68.521651 -384.47072 0 384313 -384.47078 -384.47078 7.8322645 63.930743 -19.446109 -20.98784 -384.47078 0 Loop time of 0.066632 on 1 procs for 30 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 = -384.470479048 -384.470775019 -384.470775019 Force two-norm initial, final = 0.127941 0.0846638 Force max component initial, final = 0.115856 0.0770532 Final line search alpha, max atom move = 1.63182e-06 1.25737e-07 Iterations, force evaluations = 30 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04673 | 0.04673 | 0.04673 | 0.0 | 70.13 Neigh | 0.012094 | 0.012094 | 0.012094 | 0.0 | 18.15 Comm | 0.0023973 | 0.0023973 | 0.0023973 | 0.0 | 3.60 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.06 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.09 Other | | 0.005311 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 384313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384313 -384.46789 -384.46789 18.127073 60.379296 -14.220551 8.2224721 -384.46789 0 384400 -384.46798 -384.46798 0.70822313 -0.37220955 0.26097544 2.2359035 -384.46798 0 384500 -384.46798 -384.46798 0.37504728 -0.24931996 1.9433011 -0.56883934 -384.46798 0 384600 -384.46798 -384.46798 0.03419601 -0.0055807329 0.070163369 0.038005393 -384.46798 0 384700 -384.46798 -384.46798 -1.4804653e-05 5.1720794e-06 -2.2258647e-05 -2.7327393e-05 -384.46798 0 384800 -384.46798 -384.46798 -1.238976e-08 -4.5469093e-08 -8.6686648e-08 9.4986463e-08 -384.46798 0 384900 -384.46798 -384.46798 -4.7354704e-09 2.6813546e-09 -1.8841144e-09 -1.5003652e-08 -384.46798 0 384918 -384.46798 -384.46798 -2.4572154e-09 -2.1026095e-09 1.0168701e-10 -5.3707238e-09 -384.46798 0 Loop time of 0.652888 on 1 procs for 605 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 = -384.467894077 -384.467982374 -384.467982374 Force two-norm initial, final = 0.0761609 7.46228e-12 Force max component initial, final = 0.072757 6.472e-12 Final line search alpha, max atom move = 1 6.472e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56219 | 0.56219 | 0.56219 | 0.0 | 86.11 Neigh | 0.012473 | 0.012473 | 0.012473 | 0.0 | 1.91 Comm | 0.021401 | 0.021401 | 0.021401 | 0.0 | 3.28 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.09 Other | | 0.05609 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384918 -384.47253 -384.47253 -15.706275 9.4445951 -8.2546118 -48.308807 -384.47253 0 385000 -384.47256 -384.47256 0.34788751 -0.36868753 1.3452898 0.067060285 -384.47256 0 385100 -384.47256 -384.47256 -0.082020014 0.20569913 -0.3078576 -0.14390157 -384.47256 0 385200 -384.47256 -384.47256 0.58028651 0.31424404 0.95935548 0.46726 -384.47256 0 385300 -384.47256 -384.47256 -0.029073751 -0.11211584 -0.036106934 0.06100152 -384.47256 0 385400 -384.47256 -384.47256 -0.008572812 -0.0060470941 -0.011030473 -0.0086408689 -384.47256 0 385500 -384.47256 -384.47256 -0.0041117759 0.001618621 -0.0069153536 -0.007038595 -384.47256 0 385600 -384.47256 -384.47256 -0.00048741321 0.00095624303 0.0019135062 -0.0043319888 -384.47256 0 385619 -384.47256 -384.47256 0.0026277037 0.0030136751 0.0045442776 0.00032515851 -384.47256 0 Loop time of 0.881641 on 1 procs for 701 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.472527227 -384.472563147 -384.472563147 Force two-norm initial, final = 0.0622062 6.62161e-06 Force max component initial, final = 0.0582138 5.47587e-06 Final line search alpha, max atom move = 1 5.47587e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77249 | 0.77249 | 0.77249 | 0.0 | 87.62 Neigh | 0.0082953 | 0.0082953 | 0.0082953 | 0.0 | 0.94 Comm | 0.02072 | 0.02072 | 0.02072 | 0.0 | 2.35 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.09 Other | | 0.07918 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385619 -384.4848 -384.4848 -42.851692 17.748018 -23.766463 -122.53663 -384.4848 0 385700 -384.485 -384.485 -0.56194998 -0.78434498 0.17781751 -1.0793225 -384.485 0 385800 -384.485 -384.485 0.04858188 0.11922842 0.09418203 -0.067664812 -384.485 0 385900 -384.485 -384.485 0.0055494625 0.012127538 0.016466513 -0.011945664 -384.485 0 386000 -384.485 -384.485 3.9580144e-05 -4.1879372e-05 7.3881206e-05 8.6738599e-05 -384.485 0 386100 -384.485 -384.485 -3.1604338e-07 -3.5658948e-07 -2.096447e-07 -3.8189596e-07 -384.485 0 386161 -384.485 -384.485 3.6241436e-08 4.8847557e-08 3.7849365e-08 2.2027388e-08 -384.485 0 Loop time of 0.750937 on 1 procs for 542 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.484800458 -384.485003186 -384.485003186 Force two-norm initial, final = 0.156519 7.91616e-11 Force max component initial, final = 0.147656 5.88538e-11 Final line search alpha, max atom move = 1 5.88538e-11 Iterations, force evaluations = 542 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65985 | 0.65985 | 0.65985 | 0.0 | 87.87 Neigh | 0.025281 | 0.025281 | 0.025281 | 0.0 | 3.37 Comm | 0.016238 | 0.016238 | 0.016238 | 0.0 | 2.16 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.01 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.07 Other | | 0.04891 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386161 -384.50392 -384.50392 -65.74417 29.922865 -37.308592 -189.84678 -384.50392 0 386200 -384.50472 -384.50472 -0.35362117 2.5143972 -1.3997854 -2.1754753 -384.50472 0 386300 -384.50475 -384.50475 0.50849454 0.44085291 0.55820873 0.52642199 -384.50475 0 386400 -384.50475 -384.50475 -0.00014926065 -0.0044624239 -0.057079013 0.061093655 -384.50475 0 386500 -384.50475 -384.50475 0.0076468516 0.00296277 0.0082306822 0.011747103 -384.50475 0 386600 -384.50475 -384.50475 3.8919875e-07 2.4561438e-05 -2.4191725e-05 7.9788268e-07 -384.50475 0 386611 -384.50475 -384.50475 -1.5737002e-08 1.1253264e-07 -1.4905774e-07 -1.0685904e-08 -384.50475 0 Loop time of 0.655546 on 1 procs for 450 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.503920302 -384.504752935 -384.504752935 Force two-norm initial, final = 0.243048 3.12986e-10 Force max component initial, final = 0.228747 1.79581e-10 Final line search alpha, max atom move = 1 1.79581e-10 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51888 | 0.51888 | 0.51888 | 0.0 | 79.15 Neigh | 0.056148 | 0.056148 | 0.056148 | 0.0 | 8.57 Comm | 0.015307 | 0.015307 | 0.015307 | 0.0 | 2.33 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.08 Other | | 0.06461 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386611 -384.53026 -384.53026 -87.94394 39.354724 -49.740753 -253.44579 -384.53026 0 386700 -384.53147 -384.53147 0.90926583 3.952597 4.6725451 -5.8973446 -384.53147 0 386800 -384.53149 -384.53149 0.2803741 0.071023701 -0.017336864 0.78743547 -384.53149 0 386900 -384.53149 -384.53149 0.38032112 -0.35333211 0.49568357 0.99861191 -384.53149 0 387000 -384.53149 -384.53149 -0.043051176 0.019052503 -0.10101763 -0.047188406 -384.53149 0 387100 -384.53149 -384.53149 -0.0016469952 0.0022312959 -0.0037198649 -0.0034524168 -384.53149 0 387200 -384.53149 -384.53149 -0.0001330871 -0.00010494764 -6.8590583e-05 -0.00022572308 -384.53149 0 387300 -384.53149 -384.53149 -3.4745015e-06 -1.4104123e-05 2.4900935e-06 1.1905244e-06 -384.53149 0 387400 -384.53149 -384.53149 8.141657e-10 7.2286975e-09 3.274912e-09 -8.0611125e-09 -384.53149 0 387458 -384.53149 -384.53149 -8.7218924e-10 -1.9156684e-09 2.5093829e-10 -9.5183763e-10 -384.53149 0 Loop time of 1.11082 on 1 procs for 847 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.530262952 -384.531487892 -384.531487892 Force two-norm initial, final = 0.324316 5.55842e-12 Force max component initial, final = 0.305339 2.30726e-12 Final line search alpha, max atom move = 1 2.30726e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92719 | 0.92719 | 0.92719 | 0.0 | 83.47 Neigh | 0.054464 | 0.054464 | 0.054464 | 0.0 | 4.90 Comm | 0.026953 | 0.026953 | 0.026953 | 0.0 | 2.43 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.08 Other | | 0.1011 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387458 -384.5629 -384.5629 -107.03955 47.75761 -60.697526 -308.17873 -384.5629 0 387500 -384.56447 -384.56447 3.9866261 3.1663715 -6.0200004 14.813507 -384.56447 0 387600 -384.56456 -384.56456 18.721405 19.788969 29.714599 6.6606478 -384.56456 0 387700 -384.56457 -384.56457 0.40874814 0.32702848 0.32996828 0.56924766 -384.56457 0 387800 -384.56457 -384.56457 0.20075189 0.22607469 0.16154483 0.21463614 -384.56457 0 387900 -384.56457 -384.56457 -0.023616461 -0.069078868 0.0073471037 -0.0091176196 -384.56457 0 388000 -384.56457 -384.56457 -0.0027791161 0.011471857 0.0012250594 -0.021034264 -384.56457 0 388100 -384.56457 -384.56457 -0.0025238564 -0.0037853799 -0.0022939709 -0.0014922184 -384.56457 0 388200 -384.56457 -384.56457 3.0120253e-08 -8.8752718e-08 5.2308587e-07 -3.439724e-07 -384.56457 0 388243 -384.56457 -384.56457 -1.8366953e-09 8.0466472e-09 1.7440658e-08 -3.0997391e-08 -384.56457 0 Loop time of 0.92281 on 1 procs for 785 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.562903609 -384.564565728 -384.564565728 Force two-norm initial, final = 0.394421 4.56908e-11 Force max component initial, final = 0.371216 3.73418e-11 Final line search alpha, max atom move = 1 3.73418e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78325 | 0.78325 | 0.78325 | 0.0 | 84.88 Neigh | 0.02939 | 0.02939 | 0.02939 | 0.0 | 3.18 Comm | 0.026751 | 0.026751 | 0.026751 | 0.0 | 2.90 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.09 Other | | 0.08232 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388243 -384.6011 -384.6011 -122.88255 52.840188 -69.344059 -352.14377 -384.6011 0 388300 -384.60275 -384.60275 5.442442 0.94506222 4.1376751 11.244589 -384.60275 0 388400 -384.60283 -384.60283 -0.58301368 -1.2895247 2.3271908 -2.7867071 -384.60283 0 388500 -384.60283 -384.60283 -2.7499596 -3.7929205 -4.0552858 -0.40167246 -384.60283 0 388600 -384.60283 -384.60283 -0.30570035 0.74787862 -0.25787343 -1.4071062 -384.60283 0 388700 -384.60283 -384.60283 -0.042172245 -0.14741342 -0.16314946 0.18404615 -384.60283 0 388800 -384.60283 -384.60283 -0.035573921 -0.024378901 -0.068159042 -0.014183819 -384.60283 0 388900 -384.60283 -384.60283 -0.001094227 -0.0029496863 -0.0017221818 0.001389187 -384.60283 0 389000 -384.60283 -384.60283 -1.3227343e-06 -1.1360378e-05 4.8133884e-06 2.5787865e-06 -384.60283 0 389100 -384.60283 -384.60283 -2.6654323e-10 1.3262684e-09 -9.7155849e-09 7.5896868e-09 -384.60283 0 389122 -384.60283 -384.60283 1.1177977e-08 8.4061224e-08 2.4189874e-08 -7.4717166e-08 -384.60283 0 Loop time of 1.0614 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 = -384.601101008 -384.602833476 -384.602833476 Force two-norm initial, final = 0.450369 1.38866e-10 Force max component initial, final = 0.42409 1.01195e-10 Final line search alpha, max atom move = 1 1.01195e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89485 | 0.89485 | 0.89485 | 0.0 | 84.31 Neigh | 0.039963 | 0.039963 | 0.039963 | 0.0 | 3.77 Comm | 0.031001 | 0.031001 | 0.031001 | 0.0 | 2.92 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.10 Other | | 0.09437 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389122 -384.64246 -384.64246 -131.00491 57.597474 -74.635083 -375.97713 -384.64246 0 389200 -384.64444 -384.64444 -36.722182 -29.34204 -29.894756 -50.929749 -384.64444 0 389300 -384.64446 -384.64446 0.82244584 -0.80158074 1.1889916 2.0799267 -384.64446 0 389400 -384.64446 -384.64446 1.1157472 2.0329086 0.19017679 1.1241563 -384.64446 0 389500 -384.64446 -384.64446 -0.90331786 -1.1259881 -0.66752632 -0.9164392 -384.64446 0 389600 -384.64446 -384.64446 -0.01327818 -0.01867388 -0.012430165 -0.0087304957 -384.64446 0 389700 -384.64446 -384.64446 -0.00046615925 -0.00096802546 -0.00023152301 -0.00019892928 -384.64446 0 389800 -384.64446 -384.64446 -2.3056839e-06 1.0552484e-05 -5.0769268e-05 3.3299733e-05 -384.64446 0 389900 -384.64446 -384.64446 -1.8265064e-09 -4.5300548e-08 -3.3173161e-08 7.299419e-08 -384.64446 0 389970 -384.64446 -384.64446 -3.3644708e-10 -1.3743487e-09 -5.1106654e-10 8.7607402e-10 -384.64446 0 Loop time of 1.03017 on 1 procs for 848 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.642457023 -384.644463624 -384.644463624 Force two-norm initial, final = 0.481366 2.99406e-12 Force max component initial, final = 0.452692 1.65403e-12 Final line search alpha, max atom move = 1 1.65403e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87421 | 0.87421 | 0.87421 | 0.0 | 84.86 Neigh | 0.023509 | 0.023509 | 0.023509 | 0.0 | 2.28 Comm | 0.027711 | 0.027711 | 0.027711 | 0.0 | 2.69 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.09 Other | | 0.1036 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389970 -384.68481 -384.68481 -130.96496 59.086055 -75.510841 -376.4701 -384.68481 0 390000 -384.68667 -384.68667 3.1584609 7.7039833 5.9100517 -4.1386522 -384.68667 0 390100 -384.68684 -384.68684 1.8419012 1.251202 3.646859 0.62764263 -384.68684 0 390200 -384.68685 -384.68685 1.8014347 -4.0870545 2.4472162 7.0441423 -384.68685 0 390300 -384.68685 -384.68685 -0.0011876938 -0.18987229 0.091148277 0.095160934 -384.68685 0 390400 -384.68685 -384.68685 -0.0010130564 -0.0017036247 0.00027436358 -0.0016099082 -384.68685 0 390500 -384.68685 -384.68685 -0.00050699278 -0.00050394065 -0.00052518622 -0.00049185145 -384.68685 0 390600 -384.68685 -384.68685 -5.0796084e-08 -5.4593099e-08 -1.7344489e-07 7.5649735e-08 -384.68685 0 390700 -384.68685 -384.68685 1.0678885e-08 8.0664234e-08 1.2417197e-08 -6.1044775e-08 -384.68685 0 390779 -384.68685 -384.68685 -6.7438238e-11 -5.2624977e-10 1.6010536e-11 3.0792452e-10 -384.68685 0 Loop time of 0.969799 on 1 procs for 809 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 = -384.68480851 -384.686851168 -384.686851168 Force two-norm initial, final = 0.482632 1.98633e-12 Force max component initial, final = 0.453182 6.33187e-13 Final line search alpha, max atom move = 1 6.33187e-13 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81665 | 0.81665 | 0.81665 | 0.0 | 84.21 Neigh | 0.040141 | 0.040141 | 0.040141 | 0.0 | 4.14 Comm | 0.027696 | 0.027696 | 0.027696 | 0.0 | 2.86 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.09 Other | | 0.08423 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390779 -384.72443 -384.72443 -119.47345 59.222101 -70.388351 -347.25411 -384.72443 0 390800 -384.7259 -384.7259 -9.390046 65.35696 -52.121415 -41.405682 -384.7259 0 390900 -384.72618 -384.72618 -0.1541651 -1.8883101 0.98705544 0.43875939 -384.72618 0 391000 -384.72619 -384.72619 -0.88688567 -1.4803688 -0.66328114 -0.51700707 -384.72619 0 391100 -384.72619 -384.72619 -0.1353088 -0.079378611 -0.29629327 -0.030254521 -384.72619 0 391200 -384.72619 -384.72619 -0.0095771358 -0.028005767 -0.026132262 0.025406621 -384.72619 0 391300 -384.72619 -384.72619 6.2302445e-05 0.0018332878 0.0002123611 -0.0018587416 -384.72619 0 391400 -384.72619 -384.72619 7.3658234e-05 7.1034626e-06 9.8685068e-05 0.00011518617 -384.72619 0 391500 -384.72619 -384.72619 -1.6567581e-06 1.4995624e-06 -7.3952524e-06 9.2541554e-07 -384.72619 0 391600 -384.72619 -384.72619 -5.0333131e-09 -3.51126e-09 -6.3658749e-09 -5.2228045e-09 -384.72619 0 391605 -384.72619 -384.72619 4.0988336e-09 3.6399412e-09 5.0425824e-09 3.6139772e-09 -384.72619 0 Loop time of 1.10161 on 1 procs for 826 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.724426112 -384.726188371 -384.726188371 Force two-norm initial, final = 0.446436 1.25925e-11 Force max component initial, final = 0.41792 6.06803e-12 Final line search alpha, max atom move = 1 6.06803e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91149 | 0.91149 | 0.91149 | 0.0 | 82.74 Neigh | 0.054582 | 0.054582 | 0.054582 | 0.0 | 4.95 Comm | 0.042264 | 0.042264 | 0.042264 | 0.0 | 3.84 Output | 0.016303 | 0.016303 | 0.016303 | 0.0 | 1.48 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.08 Other | | 0.07614 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391605 -384.75779 -384.75779 -99.041018 47.636635 -59.366697 -285.39299 -384.75779 0 391700 -384.75897 -384.75897 5.864602 18.187563 1.8436093 -2.4373659 -384.75897 0 391800 -384.759 -384.759 -0.034385788 0.17609482 -0.59610427 0.31685208 -384.759 0 391900 -384.759 -384.759 -0.0040718084 -0.017123149 -0.0039449059 0.0088526293 -384.759 0 392000 -384.759 -384.759 0.010467954 0.010117631 0.011057841 0.010228389 -384.759 0 392100 -384.759 -384.759 -8.4603972e-06 -6.0768972e-06 -1.2447984e-05 -6.856311e-06 -384.759 0 392200 -384.759 -384.759 -3.059702e-08 -3.2681692e-08 -3.88471e-08 -2.0262269e-08 -384.759 0 392300 -384.759 -384.759 2.9142107e-09 -1.6933711e-08 -2.8608615e-09 2.8537205e-08 -384.759 0 392311 -384.759 -384.759 -1.1462136e-09 -2.6771765e-09 -9.2760238e-10 1.6613816e-10 -384.759 0 Loop time of 0.846361 on 1 procs for 706 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.757791396 -384.758997059 -384.758997059 Force two-norm initial, final = 0.367301 4.56088e-12 Force max component initial, final = 0.343403 3.22013e-12 Final line search alpha, max atom move = 1 3.22013e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69082 | 0.69082 | 0.69082 | 0.0 | 81.62 Neigh | 0.032407 | 0.032407 | 0.032407 | 0.0 | 3.83 Comm | 0.036714 | 0.036714 | 0.036714 | 0.0 | 4.34 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.08 Other | | 0.08558 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392311 -384.78051 -384.78051 -66.797054 31.932641 -41.060209 -191.2636 -384.78051 0 392400 -384.78105 -384.78105 -1.4422733 -1.1718023 5.0615058 -8.2165233 -384.78105 0 392500 -384.78106 -384.78106 -0.41134182 -0.59558145 -0.24820939 -0.39023461 -384.78106 0 392600 -384.78106 -384.78106 -0.061920117 0.065716467 -0.11158613 -0.13989069 -384.78106 0 392700 -384.78106 -384.78106 0.011457463 -0.033296021 -0.0013058478 0.068974257 -384.78106 0 392800 -384.78106 -384.78106 1.9204682e-05 -0.002745703 0.000797643 0.0020056741 -384.78106 0 392900 -384.78106 -384.78106 0.00028168552 -4.7705439e-05 0.00083738707 5.5374942e-05 -384.78106 0 393000 -384.78106 -384.78106 -2.1357549e-05 -1.7807879e-05 -7.7637742e-05 3.1372975e-05 -384.78106 0 393100 -384.78106 -384.78106 7.8673531e-08 9.7914585e-08 8.6459798e-08 5.164621e-08 -384.78106 0 393140 -384.78106 -384.78106 1.6405489e-09 4.5257534e-09 8.4302115e-10 -4.4712789e-10 -384.78106 0 Loop time of 0.843892 on 1 procs for 829 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 = -384.780511009 -384.781057875 -384.781057875 Force two-norm initial, final = 0.246604 7.71329e-12 Force max component initial, final = 0.230105 5.44341e-12 Final line search alpha, max atom move = 1 5.44341e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72942 | 0.72942 | 0.72942 | 0.0 | 86.44 Neigh | 0.02074 | 0.02074 | 0.02074 | 0.0 | 2.46 Comm | 0.022737 | 0.022737 | 0.022737 | 0.0 | 2.69 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.09 Other | | 0.07007 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393140 -384.78875 -384.78875 -23.881801 13.194887 -17.188435 -67.651855 -384.78875 0 393200 -384.78883 -384.78883 0.93796087 3.3544772 5.4206551 -5.9612497 -384.78883 0 393300 -384.78884 -384.78884 -0.76211676 -0.56970461 -0.61354358 -1.1031021 -384.78884 0 393400 -384.78884 -384.78884 -0.17182792 -1.5042432 0.53275148 0.45600792 -384.78884 0 393500 -384.78884 -384.78884 0.057772486 -0.15581399 0.34451876 -0.015387314 -384.78884 0 393600 -384.78884 -384.78884 -0.0015887036 -0.0016514361 -0.0017176226 -0.001397052 -384.78884 0 393700 -384.78884 -384.78884 2.5389945e-06 5.36056e-06 8.7244633e-07 1.3839771e-06 -384.78884 0 393735 -384.78884 -384.78884 -1.8604322e-06 -2.04904e-06 -1.8922893e-06 -1.6399674e-06 -384.78884 0 Loop time of 0.604912 on 1 procs for 595 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.788748934 -384.788836059 -384.788836059 Force two-norm initial, final = 0.0890891 3.9022e-09 Force max component initial, final = 0.0813821 2.46466e-09 Final line search alpha, max atom move = 1 2.46466e-09 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52559 | 0.52559 | 0.52559 | 0.0 | 86.89 Neigh | 0.010476 | 0.010476 | 0.010476 | 0.0 | 1.73 Comm | 0.016561 | 0.016561 | 0.016561 | 0.0 | 2.74 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.10 Other | | 0.05156 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393735 -384.78074 -384.78074 24.577967 -7.0231896 9.2236661 71.533426 -384.78074 0 393800 -384.78083 -384.78083 -0.36308165 -3.6394134 3.3585731 -0.80840471 -384.78083 0 393900 -384.78084 -384.78084 0.26666456 0.11688372 0.68563291 -0.0025229653 -384.78084 0 394000 -384.78084 -384.78084 0.010363417 0.0097575496 0.0181849 0.003147801 -384.78084 0 394100 -384.78084 -384.78084 4.066478e-06 -7.7730366e-05 0.00010171593 -1.1786129e-05 -384.78084 0 394163 -384.78084 -384.78084 2.3681311e-07 4.1907552e-07 3.0158172e-07 -1.0217905e-08 -384.78084 0 Loop time of 0.425212 on 1 procs for 428 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 = -384.780743289 -384.780836129 -384.780836129 Force two-norm initial, final = 0.0911528 8.97478e-10 Force max component initial, final = 0.0860484 5.04153e-10 Final line search alpha, max atom move = 0.5 2.52077e-10 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3662 | 0.3662 | 0.3662 | 0.0 | 86.12 Neigh | 0.012101 | 0.012101 | 0.012101 | 0.0 | 2.85 Comm | 0.011626 | 0.011626 | 0.011626 | 0.0 | 2.73 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.09 Other | | 0.0348 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 394163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394163 -384.7575 -384.7575 71.568631 -27.011829 36.156028 205.56169 -384.7575 0 394200 -384.75807 -384.75807 -20.955433 -18.006651 -46.688954 1.8293061 -384.75807 0 394300 -384.75809 -384.75809 -0.10702325 -1.1039694 0.42169988 0.36119977 -384.75809 0 394400 -384.75809 -384.75809 -0.89520859 -0.6326113 -0.86288391 -1.1901306 -384.75809 0 394500 -384.75809 -384.75809 -0.15257258 -0.41376901 0.26079746 -0.3047462 -384.75809 0 394600 -384.75809 -384.75809 -0.10684706 -0.34437369 0.0071954525 0.016637049 -384.75809 0 394700 -384.75809 -384.75809 -0.037732194 -0.070635164 -0.031988699 -0.01057272 -384.75809 0 394800 -384.75809 -384.75809 -0.028690379 -0.011423912 -0.049337236 -0.02530999 -384.75809 0 394900 -384.75809 -384.75809 0.015317449 0.017805292 0.019488527 0.0086585291 -384.75809 0 395000 -384.75809 -384.75809 -2.1357189e-05 6.9674908e-05 0.00012058909 -0.00025433556 -384.75809 0 395100 -384.75809 -384.75809 -1.597034e-08 1.2692138e-07 -1.0588705e-07 -6.8945344e-08 -384.75809 0 395200 -384.75809 -384.75809 1.062642e-08 2.413041e-09 1.3931893e-08 1.5534326e-08 -384.75809 0 395231 -384.75809 -384.75809 -1.5076231e-09 6.3085909e-11 -2.266843e-09 -2.3191121e-09 -384.75809 0 Loop time of 1.21615 on 1 procs for 1068 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.75749774 -384.758093644 -384.758093644 Force two-norm initial, final = 0.262088 4.2666e-12 Force max component initial, final = 0.247281 2.78948e-12 Final line search alpha, max atom move = 1 2.78948e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0514 | 1.0514 | 1.0514 | 0.0 | 86.46 Neigh | 0.015529 | 0.015529 | 0.015529 | 0.0 | 1.28 Comm | 0.041881 | 0.041881 | 0.041881 | 0.0 | 3.44 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.09 Other | | 0.106 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 395231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395231 -384.72276 -384.72276 109.16726 -44.070742 57.415714 314.15681 -384.72276 0 395300 -384.72407 -384.72407 2.02231 1.4907867 3.2094764 1.3666668 -384.72407 0 395400 -384.72409 -384.72409 0.59665693 1.1343022 1.2399204 -0.58425186 -384.72409 0 395500 -384.72409 -384.72409 0.31300373 -0.13853594 1.3076286 -0.23008148 -384.72409 0 395600 -384.72409 -384.72409 -0.028854202 -0.016490077 -0.0066097785 -0.063462751 -384.72409 0 395700 -384.72409 -384.72409 -0.078575977 -0.11968719 -0.10768441 -0.0083563302 -384.72409 0 395800 -384.72409 -384.72409 -0.036921357 -0.053089421 -0.018013476 -0.039661175 -384.72409 0 395900 -384.72409 -384.72409 -0.00090172748 0.0034043509 -0.0070330335 0.00092350014 -384.72409 0 396000 -384.72409 -384.72409 0.00040682512 0.001021969 8.0392656e-05 0.00011811375 -384.72409 0 396100 -384.72409 -384.72409 3.119055e-09 1.8267736e-07 -2.2727831e-07 5.3958114e-08 -384.72409 0 396177 -384.72409 -384.72409 -1.0128406e-07 -9.7830251e-08 -1.0965768e-07 -9.6364258e-08 -384.72409 0 Loop time of 0.96444 on 1 procs for 946 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.722758996 -384.724092018 -384.724092018 Force two-norm initial, final = 0.401098 2.11583e-10 Force max component initial, final = 0.377956 1.3194e-10 Final line search alpha, max atom move = 1 1.3194e-10 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83602 | 0.83602 | 0.83602 | 0.0 | 86.68 Neigh | 0.018223 | 0.018223 | 0.018223 | 0.0 | 1.89 Comm | 0.026709 | 0.026709 | 0.026709 | 0.0 | 2.77 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.10 Other | | 0.0824 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 396177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396177 -384.68209 -384.68209 130.52214 -61.469569 69.910298 383.1257 -384.68209 0 396189 -384.68366 -384.68366 15.51387 182.2228 -116.91866 -18.762529 -384.68366 0 Loop time of 0.036407 on 1 procs for 12 steps with 116 atoms 109.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.682089604 -384.68366288 -384.68366288 Force two-norm initial, final = 0.490462 0.262524 Force max component initial, final = 0.461005 0.219429 Final line search alpha, max atom move = 1.09394e-07 2.40042e-08 Iterations, force evaluations = 12 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028497 | 0.028497 | 0.028497 | 0.0 | 78.27 Neigh | 0.0039022 | 0.0039022 | 0.0039022 | 0.0 | 10.72 Comm | 0.001164 | 0.001164 | 0.001164 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.08 Other | | 0.002815 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 396189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396189 -384.63706 -384.63706 162.1625 115.80322 -38.203866 408.88815 -384.63706 0 396200 -384.63968 -384.63968 -70.231043 -74.411114 -212.8509 76.568882 -384.63968 0 396300 -384.64078 -384.64078 -4.5636789 -3.4955354 1.4987685 -11.69427 -384.64078 0 396400 -384.6408 -384.6408 1.2636644 1.4357563 0.94185447 1.4133824 -384.6408 0 396500 -384.6408 -384.6408 -0.3892009 -0.38884928 -0.19849036 -0.58026305 -384.6408 0 396600 -384.6408 -384.6408 -0.26631825 -0.84816802 -0.29053828 0.33975155 -384.6408 0 396700 -384.6408 -384.6408 -0.30174817 -0.34965726 -0.11415921 -0.44142805 -384.6408 0 396800 -384.6408 -384.6408 -0.026069567 -0.016469591 -0.034009486 -0.027729624 -384.6408 0 396900 -384.6408 -384.6408 0.25895321 0.12356654 0.19008901 0.46320408 -384.6408 0 396989 -384.6408 -384.6408 -0.00074182294 -0.0075369717 -0.011080416 0.016391919 -384.6408 0 Loop time of 0.814657 on 1 procs for 800 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.637056085 -384.64080129 -384.64080129 Force two-norm initial, final = 0.53562 2.57378e-05 Force max component initial, final = 0.492089 1.97257e-05 Final line search alpha, max atom move = 1 1.97257e-05 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67694 | 0.67694 | 0.67694 | 0.0 | 83.10 Neigh | 0.048598 | 0.048598 | 0.048598 | 0.0 | 5.97 Comm | 0.023577 | 0.023577 | 0.023577 | 0.0 | 2.89 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.10 Other | | 0.0646 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396989 -384.59564 -384.59564 146.04782 -62.586517 78.054673 422.67531 -384.59564 0 397000 -384.59751 -384.59751 -99.656257 -192.67872 -2.0680707 -104.22198 -384.59751 0 397100 -384.5979 -384.5979 -0.49473768 -0.4549511 -0.90065675 -0.1286052 -384.5979 0 397200 -384.59791 -384.59791 -0.08436112 1.2491298 -0.86328278 -0.63893037 -384.59791 0 397300 -384.59791 -384.59791 0.18374611 0.34021477 -0.034708206 0.24573178 -384.59791 0 397400 -384.59791 -384.59791 -0.032210096 -0.0072088933 -0.061764134 -0.027657262 -384.59791 0 397500 -384.59791 -384.59791 -0.0066642499 -0.007548462 -0.0057838673 -0.0066604205 -384.59791 0 397600 -384.59791 -384.59791 -7.7114735e-05 -7.5914357e-05 -7.4421263e-05 -8.1008583e-05 -384.59791 0 397700 -384.59791 -384.59791 -2.1384132e-05 -2.0880115e-05 -2.2033383e-05 -2.1238897e-05 -384.59791 0 397800 -384.59791 -384.59791 8.3263312e-08 -2.3059759e-07 2.8060136e-08 4.5232739e-07 -384.59791 0 397900 -384.59791 -384.59791 1.9061089e-08 4.07815e-08 5.5300878e-08 -3.8899111e-08 -384.59791 0 397988 -384.59791 -384.59791 1.8769658e-09 -9.5252113e-10 -3.8568204e-09 1.0440239e-08 -384.59791 0 Loop time of 1.11744 on 1 procs for 999 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.595635927 -384.597911071 -384.597911071 Force two-norm initial, final = 0.539769 1.46665e-11 Force max component initial, final = 0.508812 1.25659e-11 Final line search alpha, max atom move = 1 1.25659e-11 Iterations, force evaluations = 999 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95524 | 0.95524 | 0.95524 | 0.0 | 85.48 Neigh | 0.035826 | 0.035826 | 0.035826 | 0.0 | 3.21 Comm | 0.044109 | 0.044109 | 0.044109 | 0.0 | 3.95 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.08 Other | | 0.08115 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397988 -384.55634 -384.55634 137.03047 -58.024284 73.150532 395.96518 -384.55634 0 398000 -384.55799 -384.55799 -87.967571 -95.89072 -75.362165 -92.649829 -384.55799 0 398100 -384.5583 -384.5583 -3.1815125 -3.7840655 3.1506447 -8.9111166 -384.5583 0 398200 -384.55831 -384.55831 0.10880305 0.36843558 0.014778784 -0.056805209 -384.55831 0 398300 -384.55831 -384.55831 0.20165288 0.6006277 0.1178996 -0.11356867 -384.55831 0 398400 -384.55831 -384.55831 0.0036585699 0.0020650772 0.0010073474 0.0079032851 -384.55831 0 398500 -384.55831 -384.55831 4.336195e-06 -4.6996758e-06 -1.2896044e-05 3.0604305e-05 -384.55831 0 398600 -384.55831 -384.55831 2.4759214e-09 1.982161e-08 -2.3028409e-09 -1.0091005e-08 -384.55831 0 398669 -384.55831 -384.55831 1.0199451e-08 6.4158347e-09 7.8148675e-09 1.6367651e-08 -384.55831 0 Loop time of 0.668612 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 = -384.556335576 -384.558313572 -384.558313572 Force two-norm initial, final = 0.505363 2.67782e-11 Force max component initial, final = 0.476772 1.97052e-11 Final line search alpha, max atom move = 1 1.97052e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56867 | 0.56867 | 0.56867 | 0.0 | 85.05 Neigh | 0.025513 | 0.025513 | 0.025513 | 0.0 | 3.82 Comm | 0.018968 | 0.018968 | 0.018968 | 0.0 | 2.84 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.09 Other | | 0.05468 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398669 -384.52229 -384.52229 120.91119 -50.402775 64.402918 348.73342 -384.52229 0 398700 -384.52369 -384.52369 59.771726 16.788731 83.590347 78.936098 -384.52369 0 398800 -384.52382 -384.52382 -2.2175248 -2.4791921 -2.806824 -1.3665583 -384.52382 0 398900 -384.52382 -384.52382 -1.6030766 -2.0431912 -1.6732445 -1.0927942 -384.52382 0 399000 -384.52382 -384.52382 -0.49602252 -0.57673256 -0.72004979 -0.19128522 -384.52382 0 399100 -384.52382 -384.52382 -0.056919832 -0.052584241 -0.063161397 -0.055013859 -384.52382 0 399154 -384.52382 -384.52382 -0.0001883201 -0.00025064652 -0.00017802352 -0.00013629027 -384.52382 0 Loop time of 0.658658 on 1 procs for 485 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.522294085 -384.523822345 -384.523822345 Force two-norm initial, final = 0.444813 9.6494e-07 Force max component initial, final = 0.419998 3.01975e-07 Final line search alpha, max atom move = 1 3.01975e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57507 | 0.57507 | 0.57507 | 0.0 | 87.31 Neigh | 0.027539 | 0.027539 | 0.027539 | 0.0 | 4.18 Comm | 0.014672 | 0.014672 | 0.014672 | 0.0 | 2.23 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.07 Other | | 0.04083 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 59 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399154 -384.49455 -384.49455 99.919649 -40.880835 53.09688 287.5429 -384.49455 0 399200 -384.49553 -384.49553 -0.26388704 4.0023024 -5.8981325 1.1041689 -384.49553 0 399300 -384.49558 -384.49558 -1.0501909 -1.9223533 -0.67808266 -0.55013675 -384.49558 0 399400 -384.49559 -384.49559 0.037727318 0.063899744 0.013622613 0.035659598 -384.49559 0 399500 -384.49559 -384.49559 0.14390115 0.11274081 0.19426489 0.12469776 -384.49559 0 399600 -384.49559 -384.49559 -0.017732049 -0.056477279 -0.020413658 0.023694791 -384.49559 0 399700 -384.49559 -384.49559 6.2518201e-05 -8.6867808e-06 0.00089557569 -0.00069933431 -384.49559 0 399800 -384.49559 -384.49559 1.3845983e-07 -4.322906e-06 1.4080082e-06 3.3302773e-06 -384.49559 0 399900 -384.49559 -384.49559 1.742213e-07 -8.2251754e-08 2.1798421e-07 3.8693144e-07 -384.49559 0 399986 -384.49559 -384.49559 -1.2174977e-08 -1.257237e-08 -3.8648423e-08 1.4695863e-08 -384.49559 0 Loop time of 1.06723 on 1 procs for 832 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.494546863 -384.495587331 -384.495587331 Force two-norm initial, final = 0.366561 5.33089e-11 Force max component initial, final = 0.346375 4.65629e-11 Final line search alpha, max atom move = 1 4.65629e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90388 | 0.90388 | 0.90388 | 0.0 | 84.69 Neigh | 0.023183 | 0.023183 | 0.023183 | 0.0 | 2.17 Comm | 0.037158 | 0.037158 | 0.037158 | 0.0 | 3.48 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.08 Other | | 0.102 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399986 -384.47369 -384.47369 75.822244 -30.342937 40.215133 217.59454 -384.47369 0 400000 -384.47419 -384.47419 9.5794222 8.7401301 10.740563 9.2575738 -384.47419 0 400100 -384.47429 -384.47429 1.1704062 0.11167009 -0.25124634 3.6507948 -384.47429 0 400200 -384.47429 -384.47429 -0.2849762 -0.1305687 -0.53264869 -0.19171121 -384.47429 0 400300 -384.47429 -384.47429 -0.18181661 -0.51498126 0.22815357 -0.25862214 -384.47429 0 400400 -384.47429 -384.47429 0.01469571 0.042428857 -0.022688906 0.024347178 -384.47429 0 400500 -384.47429 -384.47429 -0.00019940619 -4.3079459e-05 8.5882136e-05 -0.00064102125 -384.47429 0 400600 -384.47429 -384.47429 -1.8026352e-06 3.8143664e-06 1.5341097e-05 -2.4563369e-05 -384.47429 0 400700 -384.47429 -384.47429 -1.85455e-08 2.6773395e-08 -8.3271423e-08 8.6153015e-10 -384.47429 0 400772 -384.47429 -384.47429 -1.5869503e-09 -1.9276169e-09 -7.7433193e-10 -2.058902e-09 -384.47429 0 Loop time of 0.861156 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.473687615 -384.474287889 -384.474287889 Force two-norm initial, final = 0.277272 5.22682e-12 Force max component initial, final = 0.262162 2.48046e-12 Final line search alpha, max atom move = 1 2.48046e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7353 | 0.7353 | 0.7353 | 0.0 | 85.38 Neigh | 0.026029 | 0.026029 | 0.026029 | 0.0 | 3.02 Comm | 0.024083 | 0.024083 | 0.024083 | 0.0 | 2.80 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.10 Other | | 0.07473 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400772 -384.45971 -384.45971 51.232641 -17.971725 26.8186 144.85105 -384.45971 0 400800 -384.45995 -384.45995 -0.56025453 5.4969032 1.437072 -8.6147387 -384.45995 0 400900 -384.45998 -384.45998 -0.10571545 -0.037767404 -0.63224945 0.35287049 -384.45998 0 401000 -384.45998 -384.45998 -0.25768699 0.029033746 0.10260265 -0.90469738 -384.45998 0 401100 -384.45998 -384.45998 -0.19511387 -0.42855052 -0.25255341 0.095762329 -384.45998 0 401200 -384.45998 -384.45998 -0.25842823 -0.14455973 -0.21007063 -0.42065434 -384.45998 0 401300 -384.45998 -384.45998 -0.12515673 0.030369991 -0.22978494 -0.17605525 -384.45998 0 401400 -384.45998 -384.45998 -0.035389242 -0.01121099 -0.012060105 -0.082896632 -384.45998 0 401500 -384.45998 -384.45998 0.002904935 0.0041466356 0.0031014478 0.0014667216 -384.45998 0 401600 -384.45998 -384.45998 -1.8961034e-05 -2.6417373e-05 7.9970099e-05 -0.00011043583 -384.45998 0 401700 -384.45998 -384.45998 -2.6031442e-08 -7.8356882e-07 -3.116372e-07 1.0171117e-06 -384.45998 0 401764 -384.45998 -384.45998 1.8793991e-09 4.2868287e-09 3.258862e-09 -1.9074935e-09 -384.45998 0 Loop time of 1.11948 on 1 procs for 992 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 = -384.459712677 -384.459979494 -384.459979494 Force two-norm initial, final = 0.184175 9.95555e-12 Force max component initial, final = 0.174543 5.1663e-12 Final line search alpha, max atom move = 1 5.1663e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95205 | 0.95205 | 0.95205 | 0.0 | 85.04 Neigh | 0.022843 | 0.022843 | 0.022843 | 0.0 | 2.04 Comm | 0.031045 | 0.031045 | 0.031045 | 0.0 | 2.77 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.09 Other | | 0.1122 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401764 -384.4535 -384.4535 22.907296 -9.6385869 11.401535 66.95894 -384.4535 0 401800 -384.45356 -384.45356 -0.60303339 1.118071 -1.9194993 -1.0076719 -384.45356 0 401900 -384.45357 -384.45357 -0.017998392 0.3059038 -0.33209281 -0.02780616 -384.45357 0 402000 -384.45357 -384.45357 -0.0091399164 -0.1049808 -0.0433633 0.12092435 -384.45357 0 402033 -384.45357 -384.45357 -0.056673592 -0.089982475 -0.045368197 -0.034670105 -384.45357 0 Loop time of 0.31516 on 1 procs for 269 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.453503006 -384.453565382 -384.453565382 Force two-norm initial, final = 0.0853027 0.000138444 Force max component initial, final = 0.0806921 0.000108445 Final line search alpha, max atom move = 1 0.000108445 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25584 | 0.25584 | 0.25584 | 0.0 | 81.18 Neigh | 0.0088217 | 0.0088217 | 0.0088217 | 0.0 | 2.80 Comm | 0.0082829 | 0.0082829 | 0.0082829 | 0.0 | 2.63 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.09 Other | | 0.04188 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402033 -384.4546 -384.4546 -3.5176072 2.821226 -1.5954119 -11.778636 -384.4546 0 402100 -384.4546 -384.4546 0.66909757 1.119208 0.23154739 0.65653735 -384.4546 0 402200 -384.4546 -384.4546 0.33503422 0.5833868 -0.37980539 0.80152125 -384.4546 0 402300 -384.4546 -384.4546 0.071285367 0.20859369 0.16944517 -0.16418276 -384.4546 0 402400 -384.4546 -384.4546 0.00021359211 0.0025794072 0.0036373278 -0.0055759587 -384.4546 0 402500 -384.4546 -384.4546 -2.1784975e-05 1.2768088e-05 3.9666503e-06 -8.2089664e-05 -384.4546 0 402536 -384.4546 -384.4546 -5.429686e-07 -4.4644779e-07 -7.6759229e-07 -4.1486573e-07 -384.4546 0 Loop time of 0.537206 on 1 procs for 503 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.454595112 -384.454602569 -384.454602569 Force two-norm initial, final = 0.0164209 2.50261e-09 Force max component initial, final = 0.014195 9.25059e-10 Final line search alpha, max atom move = 1 9.25059e-10 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46914 | 0.46914 | 0.46914 | 0.0 | 87.33 Neigh | 0.0046508 | 0.0046508 | 0.0046508 | 0.0 | 0.87 Comm | 0.014919 | 0.014919 | 0.014919 | 0.0 | 2.78 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.10 Other | | 0.04784 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 402536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402536 -384.46312 -384.46312 -29.916512 13.115559 -15.563537 -87.301558 -384.46312 0 402600 -384.46322 -384.46322 0.06324787 0.18372399 -1.1093749 1.1153945 -384.46322 0 402700 -384.46322 -384.46322 -0.0043909393 0.057978262 -0.13720951 0.066058432 -384.46322 0 402726 -384.46322 -384.46322 -0.052813264 0.061459246 -0.16199305 -0.057905988 -384.46322 0 Loop time of 0.218951 on 1 procs for 190 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 = -384.463115058 -384.46322004 -384.46322004 Force two-norm initial, final = 0.111375 0.000239084 Force max component initial, final = 0.105211 0.000195215 Final line search alpha, max atom move = 1 0.000195215 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18943 | 0.18943 | 0.18943 | 0.0 | 86.52 Neigh | 0.0075803 | 0.0075803 | 0.0075803 | 0.0 | 3.46 Comm | 0.0055287 | 0.0055287 | 0.0055287 | 0.0 | 2.53 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.09 Other | | 0.01617 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402726 -384.47911 -384.47911 -55.920829 21.941945 -29.649809 -160.05462 -384.47911 0 402800 -384.47944 -384.47944 0.30138122 -0.41908109 1.3614973 -0.038272581 -384.47944 0 402900 -384.47945 -384.47945 -0.39845031 -0.42598666 -1.2229974 0.45363312 -384.47945 0 403000 -384.47945 -384.47945 0.0052711997 0.072479906 -0.045505001 -0.011161305 -384.47945 0 403021 -384.47945 -384.47945 0.025063992 -0.015426277 0.010561671 0.080056582 -384.47945 0 Loop time of 0.346617 on 1 procs for 295 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 = -384.479109299 -384.479452915 -384.479452915 Force two-norm initial, final = 0.203864 0.000102723 Force max component initial, final = 0.192878 9.64783e-05 Final line search alpha, max atom move = 1 9.64783e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28735 | 0.28735 | 0.28735 | 0.0 | 82.90 Neigh | 0.018264 | 0.018264 | 0.018264 | 0.0 | 5.27 Comm | 0.010259 | 0.010259 | 0.010259 | 0.0 | 2.96 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.09 Other | | 0.03036 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403021 -384.50188 -384.50188 -78.111992 33.021065 -41.930998 -225.42604 -384.50188 0 403100 -384.50257 -384.50257 3.8006767 -0.66035673 8.6500574 3.4123293 -384.50257 0 403200 -384.50257 -384.50257 0.56546842 1.1224987 0.17344495 0.40046155 -384.50257 0 403300 -384.50257 -384.50257 0.71420605 1.513056 1.0870359 -0.45747372 -384.50257 0 403400 -384.50257 -384.50257 -0.0521289 -0.1705549 0.043907274 -0.029739076 -384.50257 0 403500 -384.50257 -384.50257 -0.024635734 0.0065740498 -0.083442309 0.002961056 -384.50257 0 403600 -384.50257 -384.50257 -0.025420497 -0.02694257 -0.03440414 -0.01491478 -384.50257 0 403700 -384.50257 -384.50257 -0.011118934 -0.012455694 -0.008381297 -0.012519812 -384.50257 0 403800 -384.50257 -384.50257 -0.0001079226 -3.2728376e-05 -0.00018426413 -0.0001067753 -384.50257 0 403900 -384.50257 -384.50257 3.0721529e-10 1.6187365e-09 1.0632263e-09 -1.7603169e-09 -384.50257 0 403903 -384.50257 -384.50257 -2.1411399e-09 7.2046455e-09 -1.0506614e-08 -3.1214513e-09 -384.50257 0 Loop time of 0.97028 on 1 procs for 882 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 = -384.501881705 -384.502572709 -384.502572709 Force two-norm initial, final = 0.287592 1.73872e-11 Force max component initial, final = 0.271626 1.26583e-11 Final line search alpha, max atom move = 1 1.26583e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84059 | 0.84059 | 0.84059 | 0.0 | 86.63 Neigh | 0.01731 | 0.01731 | 0.01731 | 0.0 | 1.78 Comm | 0.026578 | 0.026578 | 0.026578 | 0.0 | 2.74 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.09 Other | | 0.08469 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403903 -384.53171 -384.53171 -100.68981 40.686108 -54.33432 -288.4212 -384.53171 0 404000 -384.53284 -384.53284 -2.4281817 -1.9063351 -5.1071063 -0.27110378 -384.53284 0 404100 -384.53284 -384.53284 -1.1787764 -0.27984667 -2.0914957 -1.1649868 -384.53284 0 404200 -384.53284 -384.53284 -1.235109 0.3672611 -1.484098 -2.5884903 -384.53284 0 404300 -384.53284 -384.53284 0.10194612 0.037866994 0.16883996 0.099131404 -384.53284 0 404400 -384.53284 -384.53284 0.005580422 0.0072465478 0.0037028917 0.0057918265 -384.53284 0 404500 -384.53284 -384.53284 1.2675217e-05 1.1860592e-05 9.585021e-06 1.6580036e-05 -384.53284 0 404600 -384.53284 -384.53284 1.0695692e-07 1.0702718e-07 1.0137871e-07 1.1246487e-07 -384.53284 0 404692 -384.53284 -384.53284 -7.7385762e-09 -2.7537462e-08 7.815012e-09 -3.4932789e-09 -384.53284 0 Loop time of 0.936962 on 1 procs for 789 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.531708208 -384.532844065 -384.532844065 Force two-norm initial, final = 0.367738 3.5168e-11 Force max component initial, final = 0.34748 3.31657e-11 Final line search alpha, max atom move = 1 3.31657e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79775 | 0.79775 | 0.79775 | 0.0 | 85.14 Neigh | 0.03376 | 0.03376 | 0.03376 | 0.0 | 3.60 Comm | 0.025976 | 0.025976 | 0.025976 | 0.0 | 2.77 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.10 Other | | 0.07843 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404692 -384.56787 -384.56787 -119.61061 45.983886 -63.745827 -341.06989 -384.56787 0 404700 -384.56897 -384.56897 -77.29941 -111.14315 -121.43516 0.68007766 -384.56897 0 404800 -384.56946 -384.56946 -0.31633959 -0.20072482 1.4484465 -2.1967404 -384.56946 0 404900 -384.56947 -384.56947 0.16780767 0.61324181 0.14137441 -0.25119319 -384.56947 0 405000 -384.56947 -384.56947 -0.40035018 -0.81911995 -0.17828016 -0.20365043 -384.56947 0 405100 -384.56947 -384.56947 -0.02276213 -0.18208998 -0.011963386 0.12576698 -384.56947 0 405200 -384.56947 -384.56947 -0.0047655999 0.0027391586 -0.0068920653 -0.010143893 -384.56947 0 405246 -384.56947 -384.56947 0.003207776 -0.00034132536 0.0035752404 0.0063894131 -384.56947 0 Loop time of 0.729106 on 1 procs for 554 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.567867091 -384.569465648 -384.569465648 Force two-norm initial, final = 0.434387 8.86256e-06 Force max component initial, final = 0.410832 7.69719e-06 Final line search alpha, max atom move = 1 7.69719e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60537 | 0.60537 | 0.60537 | 0.0 | 83.03 Neigh | 0.034589 | 0.034589 | 0.034589 | 0.0 | 4.74 Comm | 0.019248 | 0.019248 | 0.019248 | 0.0 | 2.64 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.08 Other | | 0.06916 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405246 -384.6084 -384.6084 -130.56842 52.164485 -69.276286 -374.59347 -384.6084 0 405300 -384.61028 -384.61028 3.3682727 2.0772581 0.22376381 7.8037961 -384.61028 0 405400 -384.61037 -384.61037 1.3010003 1.7236247 -0.11070915 2.2900854 -384.61037 0 405500 -384.61037 -384.61037 0.047104956 0.29309956 -0.093653733 -0.058130962 -384.61037 0 405600 -384.61037 -384.61037 -0.10917716 -0.1740886 -0.034960839 -0.11848204 -384.61037 0 405700 -384.61037 -384.61037 0.00027838373 0.00037712205 0.00032985685 0.00012817228 -384.61037 0 405800 -384.61037 -384.61037 -1.5361364e-06 -3.7261606e-06 -1.8070706e-07 -7.0154158e-07 -384.61037 0 405900 -384.61037 -384.61037 -7.6485545e-09 2.1506425e-09 -2.014436e-09 -2.308187e-08 -384.61037 0 405943 -384.61037 -384.61037 5.8871067e-10 5.3353307e-09 1.0141747e-08 -1.3710945e-08 -384.61037 0 Loop time of 0.83078 on 1 procs for 697 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 = -384.60839652 -384.610367451 -384.610367451 Force two-norm initial, final = 0.477472 2.19459e-11 Force max component initial, final = 0.451113 1.65141e-11 Final line search alpha, max atom move = 1 1.65141e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6934 | 0.6934 | 0.6934 | 0.0 | 83.46 Neigh | 0.036635 | 0.036635 | 0.036635 | 0.0 | 4.41 Comm | 0.023304 | 0.023304 | 0.023304 | 0.0 | 2.81 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.10 Other | | 0.07649 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405943 -384.65165 -384.65165 -135.98703 54.874316 -72.234374 -390.60102 -384.65165 0 406000 -384.65376 -384.65376 -15.769133 -5.4661255 -45.245049 3.4037743 -384.65376 0 406100 -384.65383 -384.65383 -0.87416926 -1.0540102 -1.7340154 0.1655178 -384.65383 0 406200 -384.65383 -384.65383 -0.88581114 -2.1069891 -0.16341511 -0.38702914 -384.65383 0 406300 -384.65383 -384.65383 -1.2476831 -0.75445301 -1.1951888 -1.7934074 -384.65383 0 406400 -384.65383 -384.65383 -0.015443102 -0.012641263 -0.013020713 -0.02066733 -384.65383 0 406500 -384.65383 -384.65383 2.6440758e-06 4.8733036e-05 0.0002262894 -0.00026709021 -384.65383 0 406600 -384.65383 -384.65383 3.6577472e-06 1.6799037e-06 5.4462205e-06 3.8471175e-06 -384.65383 0 406700 -384.65383 -384.65383 2.2690917e-09 -1.647809e-09 1.4638607e-08 -6.1835232e-09 -384.65383 0 406745 -384.65383 -384.65383 -2.8932824e-09 1.1281053e-08 -8.3373449e-10 -1.9127166e-08 -384.65383 0 Loop time of 1.07525 on 1 procs for 802 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.65164946 -384.653826255 -384.653826255 Force two-norm initial, final = 0.498154 2.746e-11 Force max component initial, final = 0.47028 2.30327e-11 Final line search alpha, max atom move = 1 2.30327e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91966 | 0.91966 | 0.91966 | 0.0 | 85.53 Neigh | 0.027716 | 0.027716 | 0.027716 | 0.0 | 2.58 Comm | 0.024083 | 0.024083 | 0.024083 | 0.0 | 2.24 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.08 Other | | 0.1028 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406745 -384.69465 -384.69465 -131.86556 55.347429 -70.120063 -380.82403 -384.69465 0 406800 -384.69667 -384.69667 -20.534237 -59.659099 -7.5925525 5.6489417 -384.69667 0 406900 -384.69675 -384.69675 1.4141635 4.8406028 3.3487241 -3.9468362 -384.69675 0 407000 -384.69675 -384.69675 -0.21872221 -0.13851816 -0.41580955 -0.10183892 -384.69675 0 407100 -384.69675 -384.69675 -0.037933157 0.071424245 0.059219925 -0.24444364 -384.69675 0 407200 -384.69675 -384.69675 -0.099851621 -0.011147502 -0.15227532 -0.13613205 -384.69675 0 407300 -384.69675 -384.69675 0.00069305469 -0.0020438949 0.0013354776 0.0027875814 -384.69675 0 407400 -384.69675 -384.69675 0.001625044 0.0031350253 0.0011938269 0.00054627973 -384.69675 0 407500 -384.69675 -384.69675 0.00011742196 0.00046296415 -7.0019076e-05 -4.0679191e-05 -384.69675 0 407600 -384.69675 -384.69675 -6.9290116e-09 -2.5008122e-08 -2.2606357e-08 2.6827445e-08 -384.69675 0 407700 -384.69675 -384.69675 -1.7952013e-08 2.688511e-08 -6.6306123e-08 -1.4435025e-08 -384.69675 0 407800 -384.69675 -384.69675 7.8446148e-10 -1.5268216e-08 3.9258123e-08 -2.1636523e-08 -384.69675 0 407862 -384.69675 -384.69675 1.3235829e-10 -7.0051188e-10 1.4978932e-09 -4.0030649e-10 -384.69675 0 Loop time of 1.07282 on 1 procs for 1117 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 = -384.694653595 -384.696753181 -384.696753181 Force two-norm initial, final = 0.486147 3.56659e-12 Force max component initial, final = 0.4584 1.80275e-12 Final line search alpha, max atom move = 1 1.80275e-12 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92251 | 0.92251 | 0.92251 | 0.0 | 85.99 Neigh | 0.028645 | 0.028645 | 0.028645 | 0.0 | 2.67 Comm | 0.030249 | 0.030249 | 0.030249 | 0.0 | 2.82 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.10 Other | | 0.09019 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407862 -384.73387 -384.73387 -117.72002 49.228858 -62.18122 -340.2077 -384.73387 0 407900 -384.73547 -384.73547 -93.179114 -93.953684 -66.979622 -118.60404 -384.73547 0 408000 -384.73556 -384.73556 -0.40558866 0.26101023 -0.86855044 -0.60922578 -384.73556 0 408100 -384.73556 -384.73556 0.0085181851 0.12695546 0.1671186 -0.26851951 -384.73556 0 408200 -384.73556 -384.73556 0.050624301 0.059558881 0.090036235 0.0022777863 -384.73556 0 408300 -384.73556 -384.73556 0.032330733 0.07023005 -0.030936782 0.05769893 -384.73556 0 408400 -384.73556 -384.73556 0.010379377 0.015111944 -0.032112076 0.048138262 -384.73556 0 408500 -384.73556 -384.73556 0.017830816 0.0098295516 0.028619782 0.015043114 -384.73556 0 408600 -384.73556 -384.73556 0.00058938762 0.0061002642 -0.0030518901 -0.0012802113 -384.73556 0 408700 -384.73556 -384.73556 -1.0351741e-06 -1.957414e-05 3.1798709e-05 -1.5330091e-05 -384.73556 0 408800 -384.73556 -384.73556 -1.9068676e-08 -1.1290795e-07 6.4095856e-08 -8.3939336e-09 -384.73556 0 408845 -384.73556 -384.73556 1.0752113e-08 -3.6301452e-10 2.0286963e-08 1.2332391e-08 -384.73556 0 Loop time of 1.22287 on 1 procs for 983 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.733867495 -384.735564293 -384.735564293 Force two-norm initial, final = 0.434405 2.90111e-11 Force max component initial, final = 0.409419 2.44111e-11 Final line search alpha, max atom move = 1 2.44111e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0712 | 1.0712 | 1.0712 | 0.0 | 87.60 Neigh | 0.022531 | 0.022531 | 0.022531 | 0.0 | 1.84 Comm | 0.042238 | 0.042238 | 0.042238 | 0.0 | 3.45 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.08 Other | | 0.08571 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408845 -384.76505 -384.76505 -92.176421 36.497449 -47.623076 -265.40364 -384.76505 0 408900 -384.76607 -384.76607 1.0278246 1.9644043 3.2460996 -2.1270302 -384.76607 0 409000 -384.7661 -384.7661 -1.503084 -1.8310945 -1.6942422 -0.98391546 -384.7661 0 409100 -384.7661 -384.7661 -0.33151732 0.1808542 -0.28526184 -0.89014433 -384.7661 0 409200 -384.7661 -384.7661 -0.015159962 -0.019686206 -0.025124559 -0.00066911994 -384.7661 0 409300 -384.7661 -384.7661 -0.0016585693 -0.00027535592 0.0017289263 -0.0064292782 -384.7661 0 409400 -384.7661 -384.7661 -0.0092510434 -0.0025330089 -0.011050584 -0.014169538 -384.7661 0 409414 -384.7661 -384.7661 -0.0013058692 -0.0017818889 -0.0025397967 0.00040407799 -384.7661 0 Loop time of 0.595839 on 1 procs for 569 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.76505412 -384.766099855 -384.766099855 Force two-norm initial, final = 0.338653 3.81412e-06 Force max component initial, final = 0.319336 3.05564e-06 Final line search alpha, max atom move = 1 3.05564e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49441 | 0.49441 | 0.49441 | 0.0 | 82.98 Neigh | 0.039618 | 0.039618 | 0.039618 | 0.0 | 6.65 Comm | 0.016187 | 0.016187 | 0.016187 | 0.0 | 2.72 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.09 Other | | 0.04497 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409414 -384.7842 -384.7842 -56.258352 17.981503 -26.423569 -160.33299 -384.7842 0 409500 -384.78457 -384.78457 0.61541599 4.4847943 -2.5038471 -0.1346992 -384.78457 0 409600 -384.78458 -384.78458 -0.15726071 -0.21494374 -0.033360819 -0.22347757 -384.78458 0 409700 -384.78458 -384.78458 -0.27224469 -0.51848484 0.10741609 -0.40566531 -384.78458 0 409800 -384.78458 -384.78458 0.076475265 0.21537813 -0.086899999 0.10094766 -384.78458 0 409900 -384.78458 -384.78458 0.0051528266 0.003827673 0.0052845396 0.0063462672 -384.78458 0 410000 -384.78458 -384.78458 0.00012201075 -9.2105063e-06 0.00063404497 -0.00025880221 -384.78458 0 410100 -384.78458 -384.78458 5.4489638e-07 3.306028e-06 3.5103308e-06 -5.1816696e-06 -384.78458 0 410200 -384.78458 -384.78458 -1.6908787e-07 -2.3368649e-07 -1.2246022e-07 -1.511169e-07 -384.78458 0 410300 -384.78458 -384.78458 8.7858862e-09 6.6747842e-10 1.2952017e-08 1.2738164e-08 -384.78458 0 410324 -384.78458 -384.78458 -1.5750075e-09 -1.482159e-09 -3.6207754e-09 3.7791182e-10 -384.78458 0 Loop time of 0.914444 on 1 procs for 910 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.784195399 -384.784583204 -384.784583204 Force two-norm initial, final = 0.203737 5.2143e-12 Force max component initial, final = 0.192886 4.35568e-12 Final line search alpha, max atom move = 1 4.35568e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77624 | 0.77624 | 0.77624 | 0.0 | 84.89 Neigh | 0.032464 | 0.032464 | 0.032464 | 0.0 | 3.55 Comm | 0.026509 | 0.026509 | 0.026509 | 0.0 | 2.90 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.10 Other | | 0.07816 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410324 -384.78807 -384.78807 -11.253747 -2.8194506 -0.83847366 -30.103317 -384.78807 0 410400 -384.78811 -384.78811 0.53468784 0.56457592 0.52812764 0.51135996 -384.78811 0 410500 -384.78811 -384.78811 -0.88962691 -0.9485403 -1.5059735 -0.21436694 -384.78811 0 410600 -384.78811 -384.78811 0.0004970035 0.0021722855 0.0032371284 -0.0039184033 -384.78811 0 410700 -384.78811 -384.78811 0.022838122 0.008549813 0.029245579 0.030718974 -384.78811 0 410800 -384.78811 -384.78811 1.3618309e-06 1.0453004e-05 5.3477088e-06 -1.171522e-05 -384.78811 0 410897 -384.78811 -384.78811 -2.7354461e-06 -2.90004e-06 -2.6625844e-06 -2.6437139e-06 -384.78811 0 Loop time of 0.557036 on 1 procs for 573 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.788073613 -384.788108562 -384.788108562 Force two-norm initial, final = 0.0397585 5.81538e-09 Force max component initial, final = 0.0362123 3.48846e-09 Final line search alpha, max atom move = 1 3.48846e-09 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48491 | 0.48491 | 0.48491 | 0.0 | 87.05 Neigh | 0.0045025 | 0.0045025 | 0.0045025 | 0.0 | 0.81 Comm | 0.01446 | 0.01446 | 0.01446 | 0.0 | 2.60 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.09 Other | | 0.05256 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 410897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410897 -384.77543 -384.77543 38.694574 -22.057161 26.833906 111.30698 -384.77543 0 410900 -384.77544 -384.77544 40.855128 35.829561 30.733874 56.001948 -384.77544 0 411000 -384.77562 -384.77562 0.36445267 0.76696147 0.26474458 0.061651955 -384.77562 0 411100 -384.77562 -384.77562 0.20957553 0.40570546 -0.31793483 0.54095594 -384.77562 0 411200 -384.77562 -384.77562 -0.014862213 0.080566095 -0.069380529 -0.055772206 -384.77562 0 411300 -384.77562 -384.77562 -0.074534395 -0.04873926 -0.085114893 -0.089749032 -384.77562 0 411400 -384.77562 -384.77562 -0.00013989042 -0.0001218673 -1.5224577e-05 -0.00028257938 -384.77562 0 411500 -384.77562 -384.77562 -8.0976009e-07 -4.1533809e-06 7.1151379e-06 -5.3910373e-06 -384.77562 0 411543 -384.77562 -384.77562 2.5608959e-10 4.6295938e-09 -2.6088304e-09 -1.2524947e-09 -384.77562 0 Loop time of 0.616287 on 1 procs for 646 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 = -384.775429511 -384.7756222 -384.7756222 Force two-norm initial, final = 0.145345 3.79952e-11 Force max component initial, final = 0.133893 7.90375e-12 Final line search alpha, max atom move = 1 7.90375e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53618 | 0.53618 | 0.53618 | 0.0 | 87.00 Neigh | 0.0098372 | 0.0098372 | 0.0098372 | 0.0 | 1.60 Comm | 0.017294 | 0.017294 | 0.017294 | 0.0 | 2.81 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.09 Other | | 0.05227 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 411543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411543 -384.74922 -384.74922 80.603767 -41.960874 49.806981 233.9652 -384.74922 0 411550 -384.74949 -384.74949 94.879197 87.810972 65.070563 131.75606 -384.74949 0 Loop time of 0.0265532 on 1 procs for 7 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.749223424 -384.749485216 -384.749485216 Force two-norm initial, final = 0.302186 0.213954 Force max component initial, final = 0.281456 0.158472 Final line search alpha, max atom move = 1.58533e-07 2.51231e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020232 | 0.020232 | 0.020232 | 0.0 | 76.20 Neigh | 0.0034301 | 0.0034301 | 0.0034301 | 0.0 | 12.92 Comm | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.09 Other | | 0.001933 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411550 -384.71101 -384.71101 212.24872 25.703957 136.42008 474.62211 -384.71101 0 411600 -384.71463 -384.71463 -10.379195 7.2030802 -27.847333 -10.493332 -384.71463 0 411700 -384.71473 -384.71473 0.49395927 0.4355676 0.42902189 0.61728831 -384.71473 0 411800 -384.71473 -384.71473 -0.037217968 0.2315896 -0.36622823 0.022984731 -384.71473 0 411900 -384.71473 -384.71473 0.58447921 0.47235118 0.67809495 0.60299151 -384.71473 0 412000 -384.71473 -384.71473 -0.15637587 -0.074186711 -0.21356182 -0.18137908 -384.71473 0 412100 -384.71473 -384.71473 -0.18698274 -0.50137619 -0.068500091 0.0089280589 -384.71473 0 412200 -384.71473 -384.71473 -0.36543331 0.0434 -0.58671644 -0.5529835 -384.71473 0 412300 -384.71473 -384.71473 0.058148232 0.097632846 0.057084959 0.019726891 -384.71473 0 412400 -384.71473 -384.71473 0.11328859 0.18012634 0.077218893 0.08252053 -384.71473 0 412500 -384.71473 -384.71473 0.00094795506 0.0018510207 0.00063951908 0.00035332537 -384.71473 0 412600 -384.71473 -384.71473 0.00052826972 -0.00081227824 0.0033281875 -0.00093110008 -384.71473 0 412700 -384.71473 -384.71473 -1.034166e-06 1.2195949e-06 -3.2228343e-06 -1.0992585e-06 -384.71473 0 412800 -384.71473 -384.71473 -7.9526477e-10 -3.2335676e-09 -7.3052986e-09 8.1530718e-09 -384.71473 0 412806 -384.71473 -384.71473 -2.9347333e-10 -7.1310762e-10 -3.4247375e-09 3.2574252e-09 -384.71473 0 Loop time of 1.42028 on 1 procs for 1256 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.711009792 -384.714732993 -384.714732993 Force two-norm initial, final = 0.61874 7.92856e-12 Force max component initial, final = 0.570953 4.12064e-12 Final line search alpha, max atom move = 1 4.12064e-12 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2476 | 1.2476 | 1.2476 | 0.0 | 87.84 Neigh | 0.024352 | 0.024352 | 0.024352 | 0.0 | 1.71 Comm | 0.035298 | 0.035298 | 0.035298 | 0.0 | 2.49 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.02 Modify | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.09 Other | | 0.1116 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412806 -384.67233 -384.67233 132.41693 -68.279856 78.297594 387.23305 -384.67233 0 412823 -384.67394 -384.67394 14.076072 82.697843 -59.309622 18.839994 -384.67394 0 Loop time of 0.0804939 on 1 procs for 17 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.672332349 -384.673941553 -384.673941553 Force two-norm initial, final = 0.498498 0.126891 Force max component initial, final = 0.465969 0.0995705 Final line search alpha, max atom move = 4.92173e-07 4.9006e-08 Iterations, force evaluations = 17 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04538 | 0.04538 | 0.04538 | 0.0 | 56.38 Neigh | 0.021181 | 0.021181 | 0.021181 | 0.0 | 26.31 Comm | 0.001436 | 0.001436 | 0.001436 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.05 Other | | 0.01246 | | | 15.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 412823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412823 -384.64789 -384.64789 98.072106 114.63297 -77.093085 256.67643 -384.64789 0 412900 -384.64949 -384.64949 12.816759 12.680845 -4.2399609 30.009392 -384.64949 0 413000 -384.64957 -384.64957 -0.28546484 -0.72624514 -0.46356428 0.33341489 -384.64957 0 413100 -384.64957 -384.64957 -0.63758021 -0.67424364 -0.61133525 -0.62716173 -384.64957 0 413200 -384.64957 -384.64957 -0.010341498 0.0037276185 -0.040274361 0.0055222501 -384.64957 0 413300 -384.64957 -384.64957 0.0037055746 0.01058719 -0.0020751222 0.0026046561 -384.64957 0 413400 -384.64957 -384.64957 0.00021708641 0.0002249199 0.00033731752 8.9021825e-05 -384.64957 0 413500 -384.64957 -384.64957 1.9645677e-05 2.1669112e-05 1.5096509e-05 2.2171412e-05 -384.64957 0 413550 -384.64957 -384.64957 1.5679428e-07 1.5718674e-07 1.723584e-07 1.4083771e-07 -384.64957 0 Loop time of 1.32593 on 1 procs for 727 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.647886927 -384.649574943 -384.649574943 Force two-norm initial, final = 0.360673 4.69635e-10 Force max component initial, final = 0.308921 2.07515e-10 Final line search alpha, max atom move = 1 2.07515e-10 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1106 | 1.1106 | 1.1106 | 0.0 | 83.76 Neigh | 0.063906 | 0.063906 | 0.063906 | 0.0 | 4.82 Comm | 0.025777 | 0.025777 | 0.025777 | 0.0 | 1.94 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.06 Other | | 0.1247 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 87 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413550 -384.60272 -384.60272 150.57367 -60.658931 74.561079 437.81887 -384.60272 0 413600 -384.60507 -384.60507 -6.9461155 -26.231647 34.057324 -28.664024 -384.60507 0 413700 -384.60518 -384.60518 -1.4221541 -1.6668705 -1.7041819 -0.89540999 -384.60518 0 413800 -384.60518 -384.60518 -0.14167589 -0.61484725 0.28777877 -0.097959189 -384.60518 0 413900 -384.60518 -384.60518 -0.031868744 -0.26344024 0.13560894 0.032225071 -384.60518 0 414000 -384.60518 -384.60518 0.00034001306 0.0033426167 0.002365807 -0.0046883845 -384.60518 0 414100 -384.60518 -384.60518 2.6080015e-05 0.00013680131 2.1492897e-05 -8.0054165e-05 -384.60518 0 414200 -384.60518 -384.60518 2.3412299e-06 2.842906e-06 1.552191e-06 2.6285926e-06 -384.60518 0 414285 -384.60518 -384.60518 -2.6282378e-08 -2.1865537e-08 -1.7696092e-08 -3.9285505e-08 -384.60518 0 Loop time of 1.06509 on 1 procs for 735 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.602724741 -384.605177889 -384.605177889 Force two-norm initial, final = 0.557322 7.37601e-11 Force max component initial, final = 0.527017 4.72813e-11 Final line search alpha, max atom move = 1 4.72813e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89049 | 0.89049 | 0.89049 | 0.0 | 83.61 Neigh | 0.050348 | 0.050348 | 0.050348 | 0.0 | 4.73 Comm | 0.027166 | 0.027166 | 0.027166 | 0.0 | 2.55 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.09 Other | | 0.09603 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414285 -384.56078 -384.56078 145.74335 -57.102873 72.624849 421.70808 -384.56078 0 414300 -384.56266 -384.56266 -14.337024 -41.194538 -36.522936 34.706404 -384.56266 0 414400 -384.56301 -384.56301 5.0926581 6.2216773 5.5973592 3.4589379 -384.56301 0 414500 -384.56301 -384.56301 -0.14491905 -0.340827 -0.25527668 0.16134653 -384.56301 0 414600 -384.56301 -384.56301 0.11803702 0.18573876 0.03944796 0.12892434 -384.56301 0 414656 -384.56301 -384.56301 -0.010869457 -0.029010515 -0.013534111 0.009936257 -384.56301 0 Loop time of 0.482385 on 1 procs for 371 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 = -384.560775378 -384.563014946 -384.563014946 Force two-norm initial, final = 0.536426 4.14299e-05 Force max component initial, final = 0.507747 3.49448e-05 Final line search alpha, max atom move = 1 3.49448e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38588 | 0.38588 | 0.38588 | 0.0 | 79.99 Neigh | 0.039317 | 0.039317 | 0.039317 | 0.0 | 8.15 Comm | 0.015031 | 0.015031 | 0.015031 | 0.0 | 3.12 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.09 Other | | 0.04161 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414656 -384.52366 -384.52366 131.64664 -51.389279 65.924278 380.40491 -384.52366 0 414700 -384.52538 -384.52538 1.9903273 1.776042 5.7523393 -1.5573995 -384.52538 0 414800 -384.52547 -384.52547 -0.35646588 -0.36747447 -0.74019798 0.038274809 -384.52547 0 414900 -384.52547 -384.52547 0.41376363 0.63713739 0.44607025 0.15808324 -384.52547 0 415000 -384.52547 -384.52547 0.052866648 0.026170145 0.054560982 0.077868818 -384.52547 0 415100 -384.52547 -384.52547 0.0018237023 0.013264019 -0.00077292531 -0.0070199865 -384.52547 0 415171 -384.52547 -384.52547 0.00043671199 0.00032092731 0.00041068729 0.00057852137 -384.52547 0 Loop time of 1.02965 on 1 procs for 515 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.5236599 -384.525471365 -384.525471365 Force two-norm initial, final = 0.483769 9.42442e-07 Force max component initial, final = 0.458129 6.96641e-07 Final line search alpha, max atom move = 1 6.96641e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90004 | 0.90004 | 0.90004 | 0.0 | 87.41 Neigh | 0.034418 | 0.034418 | 0.034418 | 0.0 | 3.34 Comm | 0.018069 | 0.018069 | 0.018069 | 0.0 | 1.75 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.06 Other | | 0.07643 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 61 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415171 -384.49258 -384.49258 111.99364 -43.216353 56.229219 322.96804 -384.49258 0 415200 -384.49379 -384.49379 3.5291053 -3.3041564 17.970966 -4.0794939 -384.49379 0 415300 -384.49388 -384.49388 0.044930307 0.65489263 -0.36039676 -0.15970495 -384.49388 0 415400 -384.49389 -384.49389 -0.075153351 -0.092426512 -0.064976066 -0.068057473 -384.49389 0 415500 -384.49389 -384.49389 -0.00018230478 0.00058947773 -0.00011990581 -0.0010164863 -384.49389 0 415600 -384.49389 -384.49389 4.5225738e-08 4.1568683e-06 -2.5732826e-06 -1.4479085e-06 -384.49389 0 415685 -384.49389 -384.49389 1.289133e-08 2.1686135e-08 1.3408881e-08 3.578975e-09 -384.49389 0 Loop time of 0.61114 on 1 procs for 514 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.492580983 -384.493886066 -384.493886066 Force two-norm initial, final = 0.410592 3.14286e-11 Force max component initial, final = 0.389045 2.61315e-11 Final line search alpha, max atom move = 1 2.61315e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51816 | 0.51816 | 0.51816 | 0.0 | 84.79 Neigh | 0.026179 | 0.026179 | 0.026179 | 0.0 | 4.28 Comm | 0.016471 | 0.016471 | 0.016471 | 0.0 | 2.70 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.09 Other | | 0.04966 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415685 -384.46824 -384.46824 88.679796 -33.6724 44.577903 255.13388 -384.46824 0 415700 -384.46893 -384.46893 -6.9101262 6.5398123 -8.0027474 -19.267443 -384.46893 0 415800 -384.46906 -384.46906 1.9268918 1.5582435 0.53298349 3.6894483 -384.46906 0 415900 -384.46906 -384.46906 0.083232907 0.045140186 -0.36621836 0.5707769 -384.46906 0 416000 -384.46906 -384.46906 0.017613241 -0.0046642441 0.027231126 0.030272842 -384.46906 0 416100 -384.46906 -384.46906 0.0002399913 6.1790052e-05 2.0841201e-05 0.00063734266 -384.46906 0 416200 -384.46906 -384.46906 -7.052846e-08 -2.6829083e-08 -9.9117022e-08 -8.5639275e-08 -384.46906 0 416226 -384.46906 -384.46906 -3.4724337e-09 -3.6560584e-09 6.1043634e-09 -1.2865606e-08 -384.46906 0 Loop time of 0.611947 on 1 procs for 541 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.468244843 -384.469063139 -384.469063139 Force two-norm initial, final = 0.324254 1.94404e-11 Force max component initial, final = 0.307393 1.54998e-11 Final line search alpha, max atom move = 1 1.54998e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51666 | 0.51666 | 0.51666 | 0.0 | 84.43 Neigh | 0.027326 | 0.027326 | 0.027326 | 0.0 | 4.47 Comm | 0.0172 | 0.0172 | 0.0172 | 0.0 | 2.81 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.09 Other | | 0.0501 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19491 ave 19491 max 19491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19491 Ave neighs/atom = 168.026 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416226 -384.45103 -384.45103 63.174009 -23.447921 31.785742 181.18421 -384.45103 0 416300 -384.45144 -384.45144 1.6711441 -3.9466345 7.10938 1.850687 -384.45144 0 416400 -384.45145 -384.45145 0.52521402 1.1016613 0.96448428 -0.49050352 -384.45145 0 416500 -384.45145 -384.45145 0.3279532 0.23768517 0.035505831 0.7106686 -384.45145 0 416600 -384.45145 -384.45145 0.0087947825 -0.029523688 -0.010817351 0.066725387 -384.45145 0 416700 -384.45145 -384.45145 -0.003859821 -0.0040746092 -0.0088455959 0.0013407421 -384.45145 0 416800 -384.45145 -384.45145 -6.9389963e-06 8.2038541e-05 -0.00012327437 2.0418841e-05 -384.45145 0 416900 -384.45145 -384.45145 1.5517271e-06 7.2048743e-07 1.5814717e-06 2.3532222e-06 -384.45145 0 417000 -384.45145 -384.45145 2.8025153e-08 1.765479e-07 -9.1555107e-08 -9.1733371e-10 -384.45145 0 417011 -384.45145 -384.45145 -2.4366947e-08 -8.1644201e-08 2.1414381e-09 6.4019205e-09 -384.45145 0 Loop time of 0.836321 on 1 procs for 785 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 = -384.451032491 -384.451450256 -384.451450256 Force two-norm initial, final = 0.230227 1.01535e-10 Force max component initial, final = 0.218332 9.84011e-11 Final line search alpha, max atom move = 1 9.84011e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72291 | 0.72291 | 0.72291 | 0.0 | 86.44 Neigh | 0.019327 | 0.019327 | 0.019327 | 0.0 | 2.31 Comm | 0.02264 | 0.02264 | 0.02264 | 0.0 | 2.71 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.09 Other | | 0.07048 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417011 -384.44102 -384.44102 37.01875 -12.927511 18.124722 105.85904 -384.44102 0 417100 -384.44116 -384.44116 -1.4729217 -1.3018769 -2.6501577 -0.4667304 -384.44116 0 417200 -384.44116 -384.44116 -0.88926628 -1.6911114 -0.99637894 0.019691474 -384.44116 0 417300 -384.44116 -384.44116 -0.54379384 0.14373292 -1.330191 -0.4449235 -384.44116 0 417400 -384.44116 -384.44116 -0.086692307 -0.18704503 -0.092103875 0.019071979 -384.44116 0 417500 -384.44116 -384.44116 -0.0089047866 -0.0099628037 -0.019100551 0.002348995 -384.44116 0 417600 -384.44116 -384.44116 -0.021705543 -0.01655631 -0.03572607 -0.012834248 -384.44116 0 417700 -384.44116 -384.44116 -0.00152612 -0.0011175298 -0.0023628637 -0.0010979665 -384.44116 0 417800 -384.44116 -384.44116 -3.547278e-08 -5.2211435e-08 -1.933746e-07 1.3916769e-07 -384.44116 0 417900 -384.44116 -384.44116 3.1845024e-08 7.485636e-08 5.083808e-08 -3.0159369e-08 -384.44116 0 418000 -384.44116 -384.44116 -8.3681613e-08 -8.8819925e-08 -1.1070613e-07 -5.1518779e-08 -384.44116 0 418100 -384.44116 -384.44116 -4.8831697e-09 -7.9818879e-09 -3.2630256e-09 -3.4045957e-09 -384.44116 0 418154 -384.44116 -384.44116 -9.0206913e-10 -1.3441661e-09 -1.7598277e-09 3.9778642e-10 -384.44116 0 Loop time of 1.32344 on 1 procs for 1143 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.441015776 -384.441160585 -384.441160585 Force two-norm initial, final = 0.134297 2.84275e-12 Force max component initial, final = 0.127578 2.12102e-12 Final line search alpha, max atom move = 1 2.12102e-12 Iterations, force evaluations = 1143 2285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1427 | 1.1427 | 1.1427 | 0.0 | 86.35 Neigh | 0.013936 | 0.013936 | 0.013936 | 0.0 | 1.05 Comm | 0.049599 | 0.049599 | 0.049599 | 0.0 | 3.75 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.09 Other | | 0.1157 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418154 -384.43847 -384.43847 9.7105511 -2.9604105 4.3809178 27.711146 -384.43847 0 418200 -384.43849 -384.43849 -0.11823596 -0.47788679 0.26016302 -0.13698412 -384.43849 0 418300 -384.43849 -384.43849 0.59243653 0.080364255 0.52689057 1.1700548 -384.43849 0 418400 -384.43849 -384.43849 0.16012145 0.34030882 0.19291754 -0.052862004 -384.43849 0 418500 -384.43849 -384.43849 0.29379174 0.40203831 0.62737673 -0.14803982 -384.43849 0 418600 -384.43849 -384.43849 -0.060596458 -0.090305058 -0.12248785 0.031003531 -384.43849 0 418700 -384.43849 -384.43849 -0.0004764588 -0.001209417 -0.00015598332 -6.3976097e-05 -384.43849 0 418800 -384.43849 -384.43849 4.2441145e-07 1.0988221e-05 1.5356469e-06 -1.1250633e-05 -384.43849 0 418900 -384.43849 -384.43849 3.9502855e-08 -2.7561724e-08 1.204686e-07 2.5601691e-08 -384.43849 0 418930 -384.43849 -384.43849 1.1500611e-08 9.2615976e-09 1.0488878e-08 1.4751356e-08 -384.43849 0 Loop time of 0.923099 on 1 procs for 776 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.438473037 -384.438488856 -384.438488856 Force two-norm initial, final = 0.0355623 2.8359e-11 Force max component initial, final = 0.0333989 1.7779e-11 Final line search alpha, max atom move = 1 1.7779e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82056 | 0.82056 | 0.82056 | 0.0 | 88.89 Neigh | 0.0054164 | 0.0054164 | 0.0054164 | 0.0 | 0.59 Comm | 0.024354 | 0.024354 | 0.024354 | 0.0 | 2.64 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.09 Other | | 0.07178 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418930 -384.44336 -384.44336 -17.150629 7.8775985 -8.34913 -50.980356 -384.44336 0 419000 -384.4434 -384.4434 0.537382 0.3554508 0.43213633 0.82455886 -384.4434 0 419100 -384.4434 -384.4434 0.1822119 0.20948683 0.28181405 0.055334823 -384.4434 0 419200 -384.4434 -384.4434 -0.0088983909 -0.028540676 -0.0070555754 0.008901079 -384.4434 0 419300 -384.4434 -384.4434 0.0015528167 -0.011142924 0.012272906 0.0035284681 -384.4434 0 419376 -384.4434 -384.4434 2.445117e-05 1.4108104e-05 8.0159023e-05 -2.0913616e-05 -384.4434 0 Loop time of 0.479162 on 1 procs for 446 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.443356994 -384.443396153 -384.443396153 Force two-norm initial, final = 0.0651151 4.85414e-07 Force max component initial, final = 0.0614453 1.03744e-07 Final line search alpha, max atom move = 1 1.03744e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4178 | 0.4178 | 0.4178 | 0.0 | 87.19 Neigh | 0.0054657 | 0.0054657 | 0.0054657 | 0.0 | 1.14 Comm | 0.013247 | 0.013247 | 0.013247 | 0.0 | 2.76 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.10 Other | | 0.04207 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 419376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419376 -384.45563 -384.45563 -43.292568 17.331231 -21.51223 -125.6967 -384.45563 0 419400 -384.45582 -384.45582 5.3345224 23.644755 -22.404415 14.763228 -384.45582 0 419500 -384.45585 -384.45585 -4.9454788 -3.298685 -5.5841624 -5.9535891 -384.45585 0 419600 -384.45585 -384.45585 0.10376072 0.066959891 0.13810159 0.10622069 -384.45585 0 419700 -384.45585 -384.45585 0.11921385 -0.030931221 0.21070638 0.17786639 -384.45585 0 419800 -384.45585 -384.45585 0.0041509107 0.0063089029 0.004681223 0.0014626063 -384.45585 0 419900 -384.45585 -384.45585 1.7484345e-06 4.3439667e-06 1.7540826e-05 -1.663949e-05 -384.45585 0 420000 -384.45585 -384.45585 4.985547e-09 -4.4788415e-08 1.4115992e-08 4.5629064e-08 -384.45585 0 420024 -384.45585 -384.45585 -7.9472007e-09 -8.1809519e-09 -7.1683486e-09 -8.4923015e-09 -384.45585 0 Loop time of 0.702129 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 = -384.455634608 -384.455846876 -384.455846876 Force two-norm initial, final = 0.159781 1.74361e-11 Force max component initial, final = 0.151494 1.02355e-11 Final line search alpha, max atom move = 1 1.02355e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5997 | 0.5997 | 0.5997 | 0.0 | 85.41 Neigh | 0.020534 | 0.020534 | 0.020534 | 0.0 | 2.92 Comm | 0.020061 | 0.020061 | 0.020061 | 0.0 | 2.86 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.10 Other | | 0.06101 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420024 -384.47499 -384.47499 -67.35016 27.09461 -34.424946 -194.72014 -384.47499 0 420100 -384.47549 -384.47549 1.2254795 -1.3150794 -5.5765436 10.568062 -384.47549 0 420200 -384.4755 -384.4755 0.018753815 0.0059908548 -0.064068044 0.11433864 -384.4755 0 420300 -384.4755 -384.4755 0.17715117 0.22876654 0.10674623 0.19594073 -384.4755 0 420400 -384.4755 -384.4755 -0.002255899 0.0060172914 0.004738081 -0.017523069 -384.4755 0 420442 -384.4755 -384.4755 -0.0029485334 -0.0014447484 -0.0024806426 -0.0049202092 -384.4755 0 Loop time of 0.477469 on 1 procs for 418 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 = -384.474992205 -384.475504927 -384.475504927 Force two-norm initial, final = 0.247802 7.91847e-06 Force max component initial, final = 0.234663 5.92982e-06 Final line search alpha, max atom move = 1 5.92982e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3983 | 0.3983 | 0.3983 | 0.0 | 83.42 Neigh | 0.023722 | 0.023722 | 0.023722 | 0.0 | 4.97 Comm | 0.016584 | 0.016584 | 0.016584 | 0.0 | 3.47 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.09 Other | | 0.03833 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420442 -384.50169 -384.50169 -91.567332 34.648769 -46.903389 -262.44738 -384.50169 0 420500 -384.50259 -384.50259 -2.0186727 -7.0443498 0.13044434 0.85788742 -384.50259 0 420600 -384.50263 -384.50263 1.2820319 1.6252738 1.1863605 1.0344614 -384.50263 0 420700 -384.50263 -384.50263 0.031943129 0.10631956 -0.36810911 0.35761894 -384.50263 0 420800 -384.50263 -384.50263 0.064771059 0.067063759 0.062146092 0.065103326 -384.50263 0 420900 -384.50263 -384.50263 0.10593365 0.10783542 0.072440125 0.13752541 -384.50263 0 421000 -384.50263 -384.50263 0.060338914 0.056211939 0.046691247 0.078113556 -384.50263 0 421100 -384.50263 -384.50263 0.041572555 0.064987142 -0.020256502 0.079987024 -384.50263 0 421200 -384.50263 -384.50263 0.010581257 0.010361241 0.014966962 0.0064155665 -384.50263 0 421300 -384.50263 -384.50263 2.3075114e-05 8.0976232e-05 9.5883735e-05 -0.00010763462 -384.50263 0 421400 -384.50263 -384.50263 5.5144813e-07 5.158864e-07 9.7836238e-07 1.6009561e-07 -384.50263 0 421483 -384.50263 -384.50263 -5.0702276e-08 -3.8008624e-08 -1.5124221e-07 3.7144006e-08 -384.50263 0 Loop time of 1.11157 on 1 procs for 1041 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.501694767 -384.502627417 -384.502627417 Force two-norm initial, final = 0.333664 2.09582e-10 Force max component initial, final = 0.316243 1.82217e-10 Final line search alpha, max atom move = 1 1.82217e-10 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95335 | 0.95335 | 0.95335 | 0.0 | 85.77 Neigh | 0.028908 | 0.028908 | 0.028908 | 0.0 | 2.60 Comm | 0.031408 | 0.031408 | 0.031408 | 0.0 | 2.83 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.10 Other | | 0.09658 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421483 -384.53528 -384.53528 -112.98468 40.028453 -56.821066 -322.16143 -384.53528 0 421500 -384.53643 -384.53643 -12.553968 18.609093 -131.52425 75.25325 -384.53643 0 421600 -384.53669 -384.53669 -0.98230196 -1.6056875 -5.4477302 4.1065118 -384.53669 0 421700 -384.53669 -384.53669 -1.0911705 -1.0211743 -1.9529657 -0.29937158 -384.53669 0 421800 -384.53669 -384.53669 -0.60466781 -0.54074187 -0.80173447 -0.47152708 -384.53669 0 421900 -384.53669 -384.53669 0.023544097 0.20681596 -0.1013479 -0.034835769 -384.53669 0 422000 -384.53669 -384.53669 -0.077179041 -0.12624403 -0.031577128 -0.073715963 -384.53669 0 422100 -384.53669 -384.53669 -0.0063473463 -0.016592497 -0.0011482705 -0.001301272 -384.53669 0 422200 -384.53669 -384.53669 -0.0027468089 -0.0033506251 -0.0032797478 -0.0016100538 -384.53669 0 422273 -384.53669 -384.53669 2.9153254e-08 4.0610802e-08 1.4098218e-08 3.2750742e-08 -384.53669 0 Loop time of 1.53143 on 1 procs for 790 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.535283065 -384.536694448 -384.536694448 Force two-norm initial, final = 0.408993 9.68652e-11 Force max component initial, final = 0.388129 4.89094e-11 Final line search alpha, max atom move = 1 4.89094e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3392 | 1.3392 | 1.3392 | 0.0 | 87.45 Neigh | 0.026194 | 0.026194 | 0.026194 | 0.0 | 1.71 Comm | 0.060273 | 0.060273 | 0.060273 | 0.0 | 3.94 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.06 Other | | 0.1047 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 53 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422273 -384.57415 -384.57415 -127.41906 46.664155 -63.425087 -365.49624 -384.57415 0 422300 -384.57581 -384.57581 -6.957309 -15.855378 -15.072136 10.055586 -384.57581 0 422400 -384.57601 -384.57601 -5.9586065 -3.9233767 -7.3050827 -6.6473601 -384.57601 0 422500 -384.57601 -384.57601 0.030428155 -0.091318865 -0.2812499 0.46385323 -384.57601 0 422600 -384.57601 -384.57601 -0.13253316 -0.055940155 -0.21132865 -0.13033066 -384.57601 0 422700 -384.57601 -384.57601 -0.0010361699 0.0012023334 0.0027908033 -0.0071016465 -384.57601 0 422800 -384.57601 -384.57601 -0.00016600471 -0.00014141763 -8.4045524e-06 -0.00034819195 -384.57601 0 422900 -384.57601 -384.57601 1.2009562e-08 -8.7919785e-09 -4.0484623e-08 8.5305287e-08 -384.57601 0 422910 -384.57601 -384.57601 9.569051e-09 5.9579141e-09 1.2354575e-08 1.0394664e-08 -384.57601 0 Loop time of 0.793573 on 1 procs for 637 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.574151814 -384.576008503 -384.576008503 Force two-norm initial, final = 0.464243 2.44366e-11 Force max component initial, final = 0.440244 1.48784e-11 Final line search alpha, max atom move = 1 1.48784e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67286 | 0.67286 | 0.67286 | 0.0 | 84.79 Neigh | 0.036695 | 0.036695 | 0.036695 | 0.0 | 4.62 Comm | 0.02028 | 0.02028 | 0.02028 | 0.0 | 2.56 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.09 Other | | 0.06283 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422910 -384.61713 -384.61713 -137.47272 50.296973 -68.023792 -394.69134 -384.61713 0 423000 -384.61932 -384.61932 -1.4391515 -1.2925023 -0.1095995 -2.9153527 -384.61932 0 423100 -384.61933 -384.61933 -1.3905132 -2.1587429 2.3698021 -4.3825987 -384.61933 0 423200 -384.61933 -384.61933 -0.24389242 -0.35645076 -0.4985023 0.1232758 -384.61933 0 423300 -384.61933 -384.61933 -0.04959983 -0.0563807 -0.061168723 -0.031250067 -384.61933 0 423400 -384.61933 -384.61933 -0.0062322698 0.0029846246 0.0042310599 -0.025912494 -384.61933 0 423500 -384.61933 -384.61933 -0.00075301646 -0.003623255 -0.0023786797 0.0037428853 -384.61933 0 423526 -384.61933 -384.61933 -0.0023740853 -0.002817223 -0.0035509497 -0.00075408329 -384.61933 0 Loop time of 0.74977 on 1 procs for 616 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.617129578 -384.619329492 -384.619329492 Force two-norm initial, final = 0.501407 6.92508e-06 Force max component initial, final = 0.475299 4.27534e-06 Final line search alpha, max atom move = 1 4.27534e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61342 | 0.61342 | 0.61342 | 0.0 | 81.81 Neigh | 0.060001 | 0.060001 | 0.060001 | 0.0 | 8.00 Comm | 0.019114 | 0.019114 | 0.019114 | 0.0 | 2.55 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.08 Other | | 0.05649 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423526 -384.66182 -384.66182 -139.29572 52.323101 -68.278411 -401.93186 -384.66182 0 423555 -384.66408 -384.66408 51.431489 49.425131 16.907849 87.961487 -384.66408 0 Loop time of 0.0593781 on 1 procs for 29 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 = -384.661819214 -384.664081918 -384.664081918 Force two-norm initial, final = 0.510794 0.123951 Force max component initial, final = 0.483899 0.10592 Final line search alpha, max atom move = 3.9362e-07 4.16923e-08 Iterations, force evaluations = 29 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041926 | 0.041926 | 0.041926 | 0.0 | 70.61 Neigh | 0.011089 | 0.011089 | 0.011089 | 0.0 | 18.67 Comm | 0.0021026 | 0.0021026 | 0.0021026 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.08 Other | | 0.004215 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 423555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423555 -384.70457 -384.70457 -79.110976 98.445684 -45.79834 -289.98027 -384.70457 0 423600 -384.70702 -384.70702 6.0155454 8.1083416 -7.2135834 17.151878 -384.70702 0 423700 -384.70738 -384.70738 0.93765877 1.4455709 -1.1442297 2.5116351 -384.70738 0 423800 -384.70739 -384.70739 -0.2009369 -0.12751576 -0.25652036 -0.21877459 -384.70739 0 423900 -384.70739 -384.70739 0.7153843 1.3730606 0.36489947 0.40819284 -384.70739 0 424000 -384.70739 -384.70739 -0.0023424978 -0.0090152835 0.0012498988 0.00073789144 -384.70739 0 424100 -384.70739 -384.70739 -1.8802498e-05 1.4023675e-05 -8.7942512e-05 1.7511343e-05 -384.70739 0 424200 -384.70739 -384.70739 7.0057948e-09 -8.7097501e-07 2.509893e-08 8.6689347e-07 -384.70739 0 424300 -384.70739 -384.70739 -3.7048718e-08 -1.7625277e-08 -3.3695809e-08 -5.9825066e-08 -384.70739 0 424387 -384.70739 -384.70739 1.1414616e-08 3.1874101e-09 1.6244028e-08 1.481241e-08 -384.70739 0 Loop time of 1.10969 on 1 procs for 832 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.704569857 -384.707390134 -384.707390134 Force two-norm initial, final = 0.391309 2.72101e-11 Force max component initial, final = 0.34901 1.95498e-11 Final line search alpha, max atom move = 1 1.95498e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86595 | 0.86595 | 0.86595 | 0.0 | 78.04 Neigh | 0.11794 | 0.11794 | 0.11794 | 0.0 | 10.63 Comm | 0.02809 | 0.02809 | 0.02809 | 0.0 | 2.53 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.08 Other | | 0.09665 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424387 -384.7436 -384.7436 -114.60247 37.800343 -52.388899 -329.21884 -384.7436 0 424400 -384.74484 -384.74484 3.3105014 -1.6801566 -15.374148 26.985809 -384.74484 0 424500 -384.74518 -384.74518 -1.4062143 6.9915934 -6.2371682 -4.9730681 -384.74518 0 424600 -384.74519 -384.74519 -0.28278121 -1.562814 0.95643273 -0.24196233 -384.74519 0 424700 -384.74519 -384.74519 -0.38932535 -0.55540108 -0.51960046 -0.092974506 -384.74519 0 424800 -384.74519 -384.74519 -0.090780419 -0.27216481 -0.038107806 0.037931357 -384.74519 0 424864 -384.74519 -384.74519 -0.0012785678 -0.00079486953 -0.00029230762 -0.0027485264 -384.74519 0 Loop time of 0.580602 on 1 procs for 477 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 = -384.743598835 -384.745192508 -384.745192508 Force two-norm initial, final = 0.417485 7.68805e-06 Force max component initial, final = 0.396174 3.30806e-06 Final line search alpha, max atom move = 1 3.30806e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47233 | 0.47233 | 0.47233 | 0.0 | 81.35 Neigh | 0.036674 | 0.036674 | 0.036674 | 0.0 | 6.32 Comm | 0.02169 | 0.02169 | 0.02169 | 0.0 | 3.74 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.09 Other | | 0.04926 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424864 -384.77253 -384.77253 -85.637821 21.730143 -34.439025 -244.20458 -384.77253 0 424900 -384.77334 -384.77334 -15.846611 -51.035216 12.338706 -8.8433221 -384.77334 0 425000 -384.77341 -384.77341 -3.0307373 1.7827424 -5.7885608 -5.0863935 -384.77341 0 425100 -384.77341 -384.77341 -0.0043465586 0.52855448 -0.20502099 -0.33657317 -384.77341 0 425200 -384.77341 -384.77341 -0.20789742 -0.15533311 -0.37470643 -0.093652709 -384.77341 0 425300 -384.77341 -384.77341 -0.0079528377 0.044531704 -0.1146317 0.04624148 -384.77341 0 425400 -384.77341 -384.77341 -2.0988285e-05 -0.00024003256 -0.00012750433 0.00030457203 -384.77341 0 425500 -384.77341 -384.77341 -6.12887e-06 2.3262018e-07 -4.0811661e-06 -1.4538064e-05 -384.77341 0 425600 -384.77341 -384.77341 6.2059816e-07 6.2188853e-07 5.8193959e-07 6.5796635e-07 -384.77341 0 425700 -384.77341 -384.77341 6.7777235e-09 2.9181359e-08 1.6320777e-08 -2.5168966e-08 -384.77341 0 425753 -384.77341 -384.77341 -2.6869864e-09 3.4538762e-10 -3.5677562e-09 -4.8385907e-09 -384.77341 0 Loop time of 1.02042 on 1 procs for 889 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.772534853 -384.773414034 -384.773414034 Force two-norm initial, final = 0.30831 7.38553e-12 Force max component initial, final = 0.293816 5.82233e-12 Final line search alpha, max atom move = 1 5.82233e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86349 | 0.86349 | 0.86349 | 0.0 | 84.62 Neigh | 0.037149 | 0.037149 | 0.037149 | 0.0 | 3.64 Comm | 0.029036 | 0.029036 | 0.029036 | 0.0 | 2.85 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.09 Other | | 0.08958 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425753 -384.78785 -384.78785 -45.08923 2.8869834 -10.764362 -127.39031 -384.78785 0 425800 -384.7881 -384.7881 -3.0754353 -16.476892 2.7106853 4.5399003 -384.7881 0 425900 -384.78811 -384.78811 -0.25032419 -0.30112611 -0.086968573 -0.36287787 -384.78811 0 426000 -384.78811 -384.78811 -0.17216593 -0.17062729 -0.23652092 -0.10934957 -384.78811 0 426100 -384.78811 -384.78811 -0.0035344564 -0.0075584684 -0.01375308 0.01070818 -384.78811 0 426200 -384.78811 -384.78811 -3.9383514e-05 -4.1216913e-05 -4.4194335e-05 -3.2739295e-05 -384.78811 0 426300 -384.78811 -384.78811 1.3005765e-07 -3.1259176e-08 4.9346536e-08 3.720856e-07 -384.78811 0 426383 -384.78811 -384.78811 -6.722082e-09 -1.5381171e-08 -1.0487541e-08 5.7024662e-09 -384.78811 0 Loop time of 0.793201 on 1 procs for 630 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.787853433 -384.788106074 -384.788106074 Force two-norm initial, final = 0.159739 2.38028e-11 Force max component initial, final = 0.15325 1.85009e-11 Final line search alpha, max atom move = 1 1.85009e-11 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70223 | 0.70223 | 0.70223 | 0.0 | 88.53 Neigh | 0.010981 | 0.010981 | 0.010981 | 0.0 | 1.38 Comm | 0.018766 | 0.018766 | 0.018766 | 0.0 | 2.37 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.09 Other | | 0.0604 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426383 -384.78709 -384.78709 2.6026534 -17.237965 15.809428 9.2364971 -384.78709 0 426400 -384.78711 -384.78711 -13.95233 -14.513599 -4.5201654 -22.823225 -384.78711 0 426500 -384.78711 -384.78711 0.20220541 0.14297315 0.43088994 0.032753155 -384.78711 0 426600 -384.78711 -384.78711 0.29012876 0.5004393 0.51783269 -0.14788571 -384.78711 0 426700 -384.78711 -384.78711 0.12164801 0.18773879 0.30142726 -0.12422202 -384.78711 0 426800 -384.78711 -384.78711 0.095706024 0.19064937 0.02244204 0.07402666 -384.78711 0 426900 -384.78711 -384.78711 0.014486267 0.019852429 -0.0024953917 0.026101763 -384.78711 0 427000 -384.78711 -384.78711 0.015857959 0.014361664 0.028899985 0.004312228 -384.78711 0 427100 -384.78711 -384.78711 0.0071091376 0.016501426 0.025113595 -0.020287608 -384.78711 0 427200 -384.78711 -384.78711 1.6411095e-06 0.00010843955 9.2837653e-05 -0.00019635387 -384.78711 0 427288 -384.78711 -384.78711 -4.0222458e-09 -5.6553532e-09 -3.8245767e-09 -2.5868074e-09 -384.78711 0 Loop time of 1.04911 on 1 procs for 905 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.787089436 -384.787112749 -384.787112749 Force two-norm initial, final = 0.0329866 2.41116e-11 Force max component initial, final = 0.0207358 6.80319e-12 Final line search alpha, max atom move = 1 6.80319e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93115 | 0.93115 | 0.93115 | 0.0 | 88.76 Neigh | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.07 Comm | 0.028891 | 0.028891 | 0.028891 | 0.0 | 2.75 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.09 Other | | 0.08715 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 427288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427288 -384.77052 -384.77052 50.489138 -37.312931 42.887378 145.89297 -384.77052 0 427300 -384.77078 -384.77078 32.429267 26.054462 19.407274 51.826066 -384.77078 0 427400 -384.77083 -384.77083 0.10339808 0.23708368 0.17289499 -0.099784428 -384.77083 0 427500 -384.77083 -384.77083 -0.14499251 -0.24101556 0.16224024 -0.3562022 -384.77083 0 427600 -384.77083 -384.77083 0.0080327963 0.0119918 -0.0016962211 0.01380281 -384.77083 0 427700 -384.77083 -384.77083 -0.00093571902 0.0024192825 -0.0037881064 -0.0014383332 -384.77083 0 427800 -384.77083 -384.77083 -5.6198306e-08 1.1248171e-07 -1.3645748e-07 -1.4461914e-07 -384.77083 0 427864 -384.77083 -384.77083 7.666642e-09 1.6186322e-08 3.8372218e-09 2.9763823e-09 -384.77083 0 Loop time of 0.79635 on 1 procs for 576 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.770517685 -384.770833379 -384.770833379 Force two-norm initial, final = 0.194572 2.49547e-11 Force max component initial, final = 0.175498 1.9475e-11 Final line search alpha, max atom move = 1 1.9475e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67515 | 0.67515 | 0.67515 | 0.0 | 84.78 Neigh | 0.033731 | 0.033731 | 0.033731 | 0.0 | 4.24 Comm | 0.018317 | 0.018317 | 0.018317 | 0.0 | 2.30 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.08 Other | | 0.06838 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 427864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427864 -384.74163 -384.74163 89.267913 -55.78773 64.328195 259.26327 -384.74163 0 427889 -384.74247 -384.74247 -1.7594645 24.822759 -62.00747 31.906318 -384.74247 0 Loop time of 0.0657458 on 1 procs for 25 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.741629486 -384.742465921 -384.742465921 Force two-norm initial, final = 0.339157 0.0894076 Force max component initial, final = 0.311896 0.0745915 Final line search alpha, max atom move = 1.02282e-06 7.62939e-08 Iterations, force evaluations = 25 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04973 | 0.04973 | 0.04973 | 0.0 | 75.64 Neigh | 0.0088437 | 0.0088437 | 0.0088437 | 0.0 | 13.45 Comm | 0.0022085 | 0.0022085 | 0.0022085 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.10 Other | | 0.004895 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 427889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427889 -384.70436 -384.70436 115.59996 -45.847938 16.566219 376.0816 -384.70436 0 427900 -384.7058 -384.7058 50.270212 -108.71782 132.45762 127.07084 -384.7058 0 428000 -384.70637 -384.70637 -2.4848254 -1.8780112 -3.0322163 -2.5442487 -384.70637 0 428100 -384.70637 -384.70637 0.064414668 -0.17806422 0.25304768 0.11826054 -384.70637 0 428200 -384.70637 -384.70637 0.28046867 0.17187002 0.62134644 0.04818954 -384.70637 0 428300 -384.70637 -384.70637 -0.029886416 -0.020477724 -0.031410707 -0.037770818 -384.70637 0 428361 -384.70637 -384.70637 0.0054138015 0.0084341082 0.0046298121 0.0031774843 -384.70637 0 Loop time of 0.512734 on 1 procs for 472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.704360223 -384.706372263 -384.706372263 Force two-norm initial, final = 0.469977 1.22322e-05 Force max component initial, final = 0.452489 1.01514e-05 Final line search alpha, max atom move = 1 1.01514e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42629 | 0.42629 | 0.42629 | 0.0 | 83.14 Neigh | 0.028932 | 0.028932 | 0.028932 | 0.0 | 5.64 Comm | 0.014865 | 0.014865 | 0.014865 | 0.0 | 2.90 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.09 Other | | 0.04209 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 67 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428361 -384.66418 -384.66418 132.45541 -73.287879 85.178415 385.4757 -384.66418 0 428400 -384.666 -384.666 -9.2025536 -18.42765 -8.7369372 -0.44307347 -384.666 0 428500 -384.66614 -384.66614 0.015637663 0.12038745 0.18048479 -0.25395926 -384.66614 0 428600 -384.66614 -384.66614 -0.062123135 -0.27676251 -0.35205477 0.44244788 -384.66614 0 428700 -384.66614 -384.66614 0.17841725 0.16135335 0.1058647 0.26803369 -384.66614 0 428800 -384.66614 -384.66614 0.024499572 0.023533108 0.025762699 0.024202909 -384.66614 0 428900 -384.66614 -384.66614 -6.333896e-06 0.00022099431 0.00011704723 -0.00035704323 -384.66614 0 429000 -384.66614 -384.66614 -6.4923899e-06 -7.6546967e-06 -7.239103e-06 -4.5833699e-06 -384.66614 0 429100 -384.66614 -384.66614 8.1857296e-09 5.9355242e-08 -7.2089028e-09 -2.7589151e-08 -384.66614 0 429200 -384.66614 -384.66614 1.2449544e-08 5.9653471e-09 -1.56583e-09 3.2949114e-08 -384.66614 0 429214 -384.66614 -384.66614 -3.7746065e-09 -1.1546674e-08 2.7037623e-09 -2.4809077e-09 -384.66614 0 Loop time of 1.34942 on 1 procs for 853 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.664176967 -384.666138634 -384.666138634 Force two-norm initial, final = 0.499007 1.474e-11 Force max component initial, final = 0.463873 1.39014e-11 Final line search alpha, max atom move = 1 1.39014e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1688 | 1.1688 | 1.1688 | 0.0 | 86.61 Neigh | 0.037161 | 0.037161 | 0.037161 | 0.0 | 2.75 Comm | 0.053198 | 0.053198 | 0.053198 | 0.0 | 3.94 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.07 Other | | 0.08916 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429214 -384.6232 -384.6232 137.55118 -70.634475 85.66857 397.61943 -384.6232 0 429300 -384.62522 -384.62522 10.061634 17.543995 -0.48764515 13.128553 -384.62522 0 429400 -384.62524 -384.62524 -0.49118022 -0.3063007 0.34530995 -1.5125499 -384.62524 0 429500 -384.62524 -384.62524 0.42875534 0.5910677 0.40195645 0.29324187 -384.62524 0 429600 -384.62524 -384.62524 -0.00012228237 -0.047887755 0.047008682 0.00051222581 -384.62524 0 429700 -384.62524 -384.62524 -0.00010096461 0.00024903486 0.0011779771 -0.0017299058 -384.62524 0 429800 -384.62524 -384.62524 -1.3302183e-05 -3.5074482e-06 -3.0971088e-05 -5.4280119e-06 -384.62524 0 429900 -384.62524 -384.62524 -3.6711844e-07 -7.341886e-07 -1.1591113e-06 7.9194462e-07 -384.62524 0 429922 -384.62524 -384.62524 -5.7032317e-08 -5.1686923e-08 -8.2911664e-08 -3.6498365e-08 -384.62524 0 Loop time of 0.890307 on 1 procs for 708 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.623196397 -384.625236217 -384.625236217 Force two-norm initial, final = 0.512828 1.68369e-10 Force max component initial, final = 0.478584 9.98093e-11 Final line search alpha, max atom move = 1 9.98093e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7804 | 0.7804 | 0.7804 | 0.0 | 87.65 Neigh | 0.026699 | 0.026699 | 0.026699 | 0.0 | 3.00 Comm | 0.020725 | 0.020725 | 0.020725 | 0.0 | 2.33 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.08 Other | | 0.06161 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429922 -384.58508 -384.58508 131.0491 -64.94578 80.087554 378.00554 -384.58508 0 430000 -384.58689 -384.58689 20.783359 32.954416 25.864807 3.5308529 -384.58689 0 430100 -384.5869 -384.5869 1.7479685 2.403254 0.91349971 1.9271517 -384.5869 0 430200 -384.5869 -384.5869 0.064361185 -0.052912319 0.21279288 0.033202991 -384.5869 0 430300 -384.5869 -384.5869 -0.026585896 -0.11356055 0.16871664 -0.13491377 -384.5869 0 430400 -384.5869 -384.5869 -0.0028340781 -0.0084071143 -0.029110558 0.029015438 -384.5869 0 430500 -384.5869 -384.5869 0.00016397899 0.0001980497 0.00011509565 0.00017879161 -384.5869 0 430600 -384.5869 -384.5869 2.0211257e-06 2.128026e-06 2.6879951e-06 1.247356e-06 -384.5869 0 430700 -384.5869 -384.5869 1.7860425e-08 1.4829229e-08 2.4743301e-08 1.4008745e-08 -384.5869 0 430723 -384.5869 -384.5869 3.1818455e-09 6.7890693e-09 2.1147293e-09 6.4173789e-10 -384.5869 0 Loop time of 0.891065 on 1 procs for 801 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.585076843 -384.58690007 -384.58690007 Force two-norm initial, final = 0.486584 1.73968e-11 Force max component initial, final = 0.455077 8.17665e-12 Final line search alpha, max atom move = 1 8.17665e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77476 | 0.77476 | 0.77476 | 0.0 | 86.95 Neigh | 0.02629 | 0.02629 | 0.02629 | 0.0 | 2.95 Comm | 0.022482 | 0.022482 | 0.022482 | 0.0 | 2.52 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.09 Other | | 0.0666 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430723 -384.55174 -384.55174 116.79667 -56.087047 70.366545 336.11051 -384.55174 0 430800 -384.55316 -384.55316 -14.516834 -10.787901 -18.65997 -14.102632 -384.55316 0 430900 -384.55318 -384.55318 0.13550476 -1.859843 -0.056535441 2.3228927 -384.55318 0 431000 -384.55318 -384.55318 0.44064611 0.97972594 -0.35822172 0.70043412 -384.55318 0 431100 -384.55318 -384.55318 0.25483853 0.32634741 0.19072665 0.24744154 -384.55318 0 431200 -384.55318 -384.55318 -0.012955755 -0.0096928812 -0.01700473 -0.012169652 -384.55318 0 431271 -384.55318 -384.55318 3.9368858e-05 -0.00037193609 -2.1971769e-05 0.00051201444 -384.55318 0 Loop time of 0.736863 on 1 procs for 548 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.551744202 -384.553178256 -384.553178256 Force two-norm initial, final = 0.431997 7.65903e-07 Force max component initial, final = 0.404727 6.16473e-07 Final line search alpha, max atom move = 1 6.16473e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6174 | 0.6174 | 0.6174 | 0.0 | 83.79 Neigh | 0.022634 | 0.022634 | 0.022634 | 0.0 | 3.07 Comm | 0.015461 | 0.015461 | 0.015461 | 0.0 | 2.10 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.07 Other | | 0.08077 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431271 -384.52442 -384.52442 97.11471 -45.291804 57.883307 278.75263 -384.52442 0 431300 -384.52531 -384.52531 -8.4977364 -1.8592399 -16.47497 -7.1589994 -384.52531 0 431400 -384.52541 -384.52541 0.48599546 -0.25802077 0.86278885 0.8532183 -384.52541 0 431500 -384.52541 -384.52541 0.72869697 1.1680249 0.28212054 0.7359455 -384.52541 0 431600 -384.52541 -384.52541 0.21238053 0.055180873 0.55663571 0.025325 -384.52541 0 431700 -384.52541 -384.52541 -0.037582696 -0.04431598 -0.014304622 -0.054127487 -384.52541 0 431800 -384.52541 -384.52541 0.0013620514 -0.0011840327 -0.0012639668 0.0065341537 -384.52541 0 431900 -384.52541 -384.52541 0.00047578752 0.0050880139 -0.00067176755 -0.0029888838 -384.52541 0 432000 -384.52541 -384.52541 8.4423208e-09 -1.8848055e-06 -2.0096207e-06 3.9197532e-06 -384.52541 0 432062 -384.52541 -384.52541 -2.6464792e-09 -9.6938182e-09 -5.8698602e-10 2.3413667e-09 -384.52541 0 Loop time of 0.850684 on 1 procs for 791 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.524420936 -384.525407744 -384.525407744 Force two-norm initial, final = 0.35785 1.41537e-11 Force max component initial, final = 0.335726 1.16785e-11 Final line search alpha, max atom move = 1 1.16785e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73208 | 0.73208 | 0.73208 | 0.0 | 86.06 Neigh | 0.027736 | 0.027736 | 0.027736 | 0.0 | 3.26 Comm | 0.022712 | 0.022712 | 0.022712 | 0.0 | 2.67 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.09 Other | | 0.06719 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432062 -384.50383 -384.50383 73.898524 -33.488878 43.707544 211.47691 -384.50383 0 432100 -384.50437 -384.50437 -15.997495 4.0144744 -43.224145 -8.7828156 -384.50437 0 432200 -384.5044 -384.5044 0.80271863 0.47261212 1.0732577 0.86228611 -384.5044 0 432300 -384.5044 -384.5044 0.093069045 0.19372521 0.1016238 -0.016141873 -384.5044 0 432400 -384.5044 -384.5044 0.042114135 -0.019725264 0.056475145 0.089592523 -384.5044 0 432500 -384.5044 -384.5044 0.00027398764 0.0036110073 0.0035692968 -0.0063583412 -384.5044 0 432600 -384.5044 -384.5044 -1.4362826e-06 2.9236958e-06 1.0953411e-06 -8.3278849e-06 -384.5044 0 432700 -384.5044 -384.5044 -9.7996223e-09 -1.4440985e-08 -7.1548984e-09 -7.8029837e-09 -384.5044 0 432800 -384.5044 -384.5044 2.1835837e-09 -2.0940252e-09 2.4268879e-09 6.2178884e-09 -384.5044 0 432815 -384.5044 -384.5044 -1.457764e-10 -9.7743514e-10 3.7948528e-09 -3.2547469e-09 -384.5044 0 Loop time of 0.722904 on 1 procs for 753 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.50383237 -384.504404213 -384.504404213 Force two-norm initial, final = 0.27125 6.88697e-12 Force max component initial, final = 0.254743 4.57175e-12 Final line search alpha, max atom move = 1 4.57175e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62222 | 0.62222 | 0.62222 | 0.0 | 86.07 Neigh | 0.020172 | 0.020172 | 0.020172 | 0.0 | 2.79 Comm | 0.020349 | 0.020349 | 0.020349 | 0.0 | 2.81 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.09 Other | | 0.05933 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432815 -384.49007 -384.49007 49.871172 -19.908041 28.979574 140.54198 -384.49007 0 432900 -384.49032 -384.49032 0.77312474 0.74222329 0.81555819 0.76159274 -384.49032 0 433000 -384.49032 -384.49032 -0.16543317 -0.10363756 -0.094658368 -0.29800358 -384.49032 0 433100 -384.49032 -384.49032 -0.10501423 -0.054257903 -0.15949406 -0.10129074 -384.49032 0 433200 -384.49032 -384.49032 -0.0030736307 0.0033670681 0.004581197 -0.017169157 -384.49032 0 433300 -384.49032 -384.49032 0.0072608804 0.00685479 0.005350776 0.0095770752 -384.49032 0 433400 -384.49032 -384.49032 -7.8750284e-05 0.00018993686 -0.00066600852 0.00023982081 -384.49032 0 433500 -384.49032 -384.49032 -0.00066847766 -0.00084923895 -0.00052404471 -0.00063214932 -384.49032 0 433600 -384.49032 -384.49032 3.5535639e-07 4.2892078e-07 2.4702287e-07 3.9012551e-07 -384.49032 0 433686 -384.49032 -384.49032 3.447315e-09 4.6556906e-09 8.570693e-09 -2.8844385e-09 -384.49032 0 Loop time of 1.42913 on 1 procs for 871 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.490066893 -384.490320172 -384.490320172 Force two-norm initial, final = 0.179777 2.32511e-11 Force max component initial, final = 0.169318 1.03263e-11 Final line search alpha, max atom move = 1 1.03263e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2564 | 1.2564 | 1.2564 | 0.0 | 87.91 Neigh | 0.06956 | 0.06956 | 0.06956 | 0.0 | 4.87 Comm | 0.02492 | 0.02492 | 0.02492 | 0.0 | 1.74 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.06 Other | | 0.07724 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 42 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 : 433686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433686 -384.48386 -384.48386 22.689411 -9.0847884 12.811565 64.341456 -384.48386 0 433700 -384.48391 -384.48391 2.2984667 1.3662299 4.372785 1.1563853 -384.48391 0 433800 -384.48392 -384.48392 0.38286505 -0.501206 0.15422157 1.4955796 -384.48392 0 433900 -384.48392 -384.48392 0.037180829 0.10329194 0.02004217 -0.011791623 -384.48392 0 434000 -384.48392 -384.48392 0.11968006 0.15455302 0.03528181 0.16920535 -384.48392 0 434100 -384.48392 -384.48392 0.00037458505 0.0022189162 0.00081950574 -0.0019146667 -384.48392 0 434200 -384.48392 -384.48392 7.0342158e-06 -3.4058628e-05 -2.3197469e-05 7.8358744e-05 -384.48392 0 434300 -384.48392 -384.48392 -4.678385e-06 -6.9662859e-06 -9.5704037e-07 -6.1118288e-06 -384.48392 0 434400 -384.48392 -384.48392 1.4259354e-06 1.0767808e-06 1.4613045e-06 1.7397209e-06 -384.48392 0 434497 -384.48392 -384.48392 -6.7378739e-09 -7.5223957e-09 -9.6558222e-09 -3.0354038e-09 -384.48392 0 Loop time of 0.851096 on 1 procs for 811 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.483864292 -384.483922843 -384.483922843 Force two-norm initial, final = 0.0823788 1.85891e-11 Force max component initial, final = 0.0775224 1.16343e-11 Final line search alpha, max atom move = 1 1.16343e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74792 | 0.74792 | 0.74792 | 0.0 | 87.88 Neigh | 0.012663 | 0.012663 | 0.012663 | 0.0 | 1.49 Comm | 0.021967 | 0.021967 | 0.021967 | 0.0 | 2.58 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.10 Other | | 0.06755 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434497 -384.48532 -384.48532 -4.7641297 2.1817744 -2.7057649 -13.768399 -384.48532 0 434500 -384.48532 -384.48532 9.3068334 -4.4712549 8.6943738 23.697381 -384.48532 0 434600 -384.48533 -384.48533 0.092373077 1.0166623 -0.52545676 -0.21408629 -384.48533 0 434700 -384.48533 -384.48533 0.26367649 0.92569544 -0.024596003 -0.11006996 -384.48533 0 434800 -384.48533 -384.48533 0.022817624 0.36213301 -0.17409521 -0.11958493 -384.48533 0 434900 -384.48533 -384.48533 0.014867733 0.035277814 -0.0094058255 0.018731211 -384.48533 0 434964 -384.48533 -384.48533 0.00073132139 0.0036473178 -0.0027137668 0.0012604131 -384.48533 0 Loop time of 0.615042 on 1 procs for 467 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.485318114 -384.485326008 -384.485326008 Force two-norm initial, final = 0.018676 1.45683e-05 Force max component initial, final = 0.0165897 4.39463e-06 Final line search alpha, max atom move = 1 4.39463e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54699 | 0.54699 | 0.54699 | 0.0 | 88.94 Neigh | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.18 Comm | 0.01224 | 0.01224 | 0.01224 | 0.0 | 1.99 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.08 Other | | 0.05417 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434964 -384.49403 -384.49403 -30.203431 14.70649 -17.44631 -87.870474 -384.49403 0 435000 -384.49413 -384.49413 -2.8636414 -7.8889242 3.100042 -3.802042 -384.49413 0 435100 -384.49413 -384.49413 0.92672798 0.31440977 3.4681679 -1.0023937 -384.49413 0 435200 -384.49413 -384.49413 0.2566212 0.32395655 0.53894201 -0.093034964 -384.49413 0 435300 -384.49413 -384.49413 0.075642407 0.11742352 0.15299707 -0.043493363 -384.49413 0 435400 -384.49413 -384.49413 -0.050543955 -0.064455063 -0.041314104 -0.045862697 -384.49413 0 435500 -384.49413 -384.49413 -0.00011504088 -0.00014449621 -0.00024064444 4.0018004e-05 -384.49413 0 435600 -384.49413 -384.49413 -9.7905874e-08 -1.186383e-06 -4.1225279e-07 1.3049182e-06 -384.49413 0 435700 -384.49413 -384.49413 4.1169847e-09 -3.6814551e-09 1.7710697e-08 -1.678288e-09 -384.49413 0 435760 -384.49413 -384.49413 3.2582102e-08 4.1777673e-08 2.6155757e-08 2.9812875e-08 -384.49413 0 Loop time of 0.783009 on 1 procs for 796 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.494027703 -384.494134465 -384.494134465 Force two-norm initial, final = 0.11277 6.9491e-11 Force max component initial, final = 0.105875 5.03333e-11 Final line search alpha, max atom move = 1 5.03333e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68014 | 0.68014 | 0.68014 | 0.0 | 86.86 Neigh | 0.012712 | 0.012712 | 0.012712 | 0.0 | 1.62 Comm | 0.021563 | 0.021563 | 0.021563 | 0.0 | 2.75 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.09 Other | | 0.0677 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 435760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435760 -384.51016 -384.51016 -55.666337 24.70028 -32.609886 -159.0894 -384.51016 0 435800 -384.51048 -384.51048 -6.411193 -4.7274155 -7.0197659 -7.4863977 -384.51048 0 435900 -384.5105 -384.5105 1.1253827 2.369078 2.6323588 -1.6252887 -384.5105 0 436000 -384.5105 -384.5105 -1.2911425 -1.8590145 -0.11754802 -1.8968649 -384.5105 0 436100 -384.5105 -384.5105 -0.9696545 -1.3310639 -0.32600552 -1.2518941 -384.5105 0 436200 -384.5105 -384.5105 -0.2416258 -0.15579427 -0.25221397 -0.31686917 -384.5105 0 436300 -384.5105 -384.5105 -0.010468499 -0.011644578 -0.012694961 -0.0070659585 -384.5105 0 436400 -384.5105 -384.5105 -0.00014697533 0.0009131249 -0.00056488605 -0.00078916484 -384.5105 0 436500 -384.5105 -384.5105 6.5869007e-08 -1.027152e-05 -1.0010065e-05 2.0479192e-05 -384.5105 0 436531 -384.5105 -384.5105 2.3432576e-07 8.0902091e-07 -3.3990671e-07 2.3386306e-07 -384.5105 0 Loop time of 0.741604 on 1 procs for 771 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 = -384.510161495 -384.510502802 -384.510502802 Force two-norm initial, final = 0.203858 1.09744e-09 Force max component initial, final = 0.191676 9.74569e-10 Final line search alpha, max atom move = 1 9.74569e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64456 | 0.64456 | 0.64456 | 0.0 | 86.91 Neigh | 0.017271 | 0.017271 | 0.017271 | 0.0 | 2.33 Comm | 0.019842 | 0.019842 | 0.019842 | 0.0 | 2.68 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.09 Other | | 0.05912 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436531 -384.53295 -384.53295 -77.222943 37.089967 -46.254685 -222.50411 -384.53295 0 436600 -384.5336 -384.5336 -12.578755 14.85865 -30.613807 -21.981108 -384.5336 0 436700 -384.53363 -384.53363 -0.42022241 -0.46666708 -0.31749706 -0.47650309 -384.53363 0 436800 -384.53363 -384.53363 -0.12383189 -0.13479757 -0.18344795 -0.05325014 -384.53363 0 436900 -384.53363 -384.53363 0.032795605 0.0027868132 -0.068301644 0.16390164 -384.53363 0 437000 -384.53363 -384.53363 -0.00014047861 -0.0021786985 -0.0082072269 0.0099644896 -384.53363 0 437100 -384.53363 -384.53363 -6.6753558e-07 6.4507654e-06 -5.622474e-06 -2.8308981e-06 -384.53363 0 437200 -384.53363 -384.53363 -2.5213065e-07 -2.1562317e-08 -2.5590454e-07 -4.7892508e-07 -384.53363 0 Loop time of 0.711573 on 1 procs for 669 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 = -384.532948712 -384.533626311 -384.533626311 Force two-norm initial, final = 0.285818 6.57364e-10 Force max component initial, final = 0.268052 5.77004e-10 Final line search alpha, max atom move = 1 5.77004e-10 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60671 | 0.60671 | 0.60671 | 0.0 | 85.26 Neigh | 0.024982 | 0.024982 | 0.024982 | 0.0 | 3.51 Comm | 0.019649 | 0.019649 | 0.019649 | 0.0 | 2.76 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.09 Other | | 0.05946 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437200 -384.56255 -384.56255 -98.734927 45.924863 -59.706513 -282.42313 -384.56255 0 437300 -384.56364 -384.56364 -3.9735286 -8.1739493 -2.77622 -0.97041639 -384.56364 0 437400 -384.56365 -384.56365 0.45400161 0.44542406 0.45335734 0.46322343 -384.56365 0 437500 -384.56365 -384.56365 0.040764113 0.052649221 0.15966254 -0.090019418 -384.56365 0 437600 -384.56365 -384.56365 -0.017151585 0.039496583 -0.16021966 0.069268321 -384.56365 0 437700 -384.56365 -384.56365 0.0098480338 0.010613174 0.017911361 0.0010195662 -384.56365 0 437800 -384.56365 -384.56365 -0.00206919 -0.0022827473 -0.0030752531 -0.00084956969 -384.56365 0 437900 -384.56365 -384.56365 0.00061864333 0.00058593337 0.00082314329 0.00044685333 -384.56365 0 438000 -384.56365 -384.56365 -1.9211261e-08 -1.4033921e-07 1.1271201e-07 -3.0006585e-08 -384.56365 0 438080 -384.56365 -384.56365 -9.1790133e-10 -9.7742612e-10 -8.4418766e-10 -9.3209021e-10 -384.56365 0 Loop time of 1.43596 on 1 procs for 880 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.562551668 -384.563648241 -384.563648241 Force two-norm initial, final = 0.362708 2.18266e-12 Force max component initial, final = 0.340188 1.17697e-12 Final line search alpha, max atom move = 1 1.17697e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.277 | 1.277 | 1.277 | 0.0 | 88.93 Neigh | 0.038563 | 0.038563 | 0.038563 | 0.0 | 2.69 Comm | 0.026925 | 0.026925 | 0.026925 | 0.0 | 1.88 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.0013635 | 0.0013635 | 0.0013635 | 0.0 | 0.09 Other | | 0.09194 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438080 -384.5981 -384.5981 -116.25024 52.280024 -70.013576 -331.01716 -384.5981 0 438100 -384.59938 -384.59938 -125.03959 -123.65325 -120.55782 -130.90769 -384.59938 0 438200 -384.59961 -384.59961 -0.78018291 -0.72559105 -1.4290182 -0.18593947 -384.59961 0 438300 -384.59962 -384.59962 -0.31902643 0.25047377 -0.64514213 -0.56241092 -384.59962 0 438400 -384.59962 -384.59962 0.083348683 -0.018082326 0.85240533 -0.58427695 -384.59962 0 438500 -384.59962 -384.59962 -0.035173164 0.2965177 -0.19278519 -0.209252 -384.59962 0 438600 -384.59962 -384.59962 0.020846057 -0.064875243 0.047485147 0.079928268 -384.59962 0 438700 -384.59962 -384.59962 0.0072882272 0.0016921551 -0.014706532 0.034879059 -384.59962 0 438796 -384.59962 -384.59962 0.018163734 0.015304759 0.019197853 0.01998859 -384.59962 0 Loop time of 0.945946 on 1 procs for 716 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.598102436 -384.59961794 -384.59961794 Force two-norm initial, final = 0.424802 3.99193e-05 Force max component initial, final = 0.398649 2.40754e-05 Final line search alpha, max atom move = 1 2.40754e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81629 | 0.81629 | 0.81629 | 0.0 | 86.29 Neigh | 0.035836 | 0.035836 | 0.035836 | 0.0 | 3.79 Comm | 0.023423 | 0.023423 | 0.023423 | 0.0 | 2.48 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.08 Other | | 0.06949 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438796 -384.63741 -384.63741 -125.1985 59.529422 -76.211953 -358.91298 -384.63741 0 438800 -384.63771 -384.63771 -290.75246 -510.51543 -187.04812 -174.69385 -384.63771 0 438900 -384.63921 -384.63921 19.717865 27.499389 20.683886 10.97032 -384.63921 0 439000 -384.63923 -384.63923 2.4245379 2.4476927 1.2361782 3.5897427 -384.63923 0 439100 -384.63923 -384.63923 -0.1900358 -0.065077496 -0.083831632 -0.42119828 -384.63923 0 439200 -384.63923 -384.63923 -4.3126393e-05 -0.00010803844 -0.00026151495 0.00024017421 -384.63923 0 439292 -384.63923 -384.63923 1.7988345e-07 1.2770774e-05 -2.3041592e-06 -9.9269646e-06 -384.63923 0 Loop time of 0.579419 on 1 procs for 496 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.637409027 -384.639230447 -384.639230447 Force two-norm initial, final = 0.46147 1.97982e-08 Force max component initial, final = 0.432154 1.53703e-08 Final line search alpha, max atom move = 1 1.53703e-08 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46772 | 0.46772 | 0.46772 | 0.0 | 80.72 Neigh | 0.044212 | 0.044212 | 0.044212 | 0.0 | 7.63 Comm | 0.017771 | 0.017771 | 0.017771 | 0.0 | 3.07 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.09 Other | | 0.0491 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439292 -384.67852 -384.67852 -127.89985 63.185077 -79.541841 -367.34279 -384.67852 0 439300 -384.67989 -384.67989 -111.89417 -157.36692 -105.7649 -72.550684 -384.67989 0 439400 -384.68044 -384.68044 28.99811 26.568126 22.687245 37.73896 -384.68044 0 439500 -384.68046 -384.68046 -1.3761261 -0.53128179 -3.9868223 0.38972578 -384.68046 0 439600 -384.68046 -384.68046 -1.2083397 -1.8934083 -0.06679091 -1.66482 -384.68046 0 439700 -384.68046 -384.68046 0.30442639 0.39496905 0.29869508 0.21961504 -384.68046 0 439800 -384.68046 -384.68046 -0.0080765805 -0.011503757 -0.026805677 0.014079692 -384.68046 0 439900 -384.68046 -384.68046 3.0808684e-06 8.1524109e-05 3.3464884e-06 -7.5627992e-05 -384.68046 0 440000 -384.68046 -384.68046 8.7229816e-08 -1.3241588e-05 2.2209327e-06 1.1282345e-05 -384.68046 0 440100 -384.68046 -384.68046 2.6735276e-10 3.5273229e-09 8.4023769e-10 -3.5655023e-09 -384.68046 0 440200 -384.68046 -384.68046 -3.6160321e-09 -4.3143522e-09 -4.0084783e-09 -2.5252658e-09 -384.68046 0 440227 -384.68046 -384.68046 -1.3296286e-09 -1.4867192e-09 -1.3976151e-09 -1.1045516e-09 -384.68046 0 Loop time of 1.03572 on 1 procs for 935 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.678524664 -384.680462378 -384.680462378 Force two-norm initial, final = 0.4733 4.38148e-12 Force max component initial, final = 0.442207 1.7889e-12 Final line search alpha, max atom move = 1 1.7889e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86964 | 0.86964 | 0.86964 | 0.0 | 83.96 Neigh | 0.044307 | 0.044307 | 0.044307 | 0.0 | 4.28 Comm | 0.030158 | 0.030158 | 0.030158 | 0.0 | 2.91 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.10 Other | | 0.09038 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440227 -384.71816 -384.71816 -120.31338 64.497218 -77.401069 -348.03629 -384.71816 0 440300 -384.71988 -384.71988 12.987678 8.8862225 14.951259 15.125554 -384.71988 0 440400 -384.71992 -384.71992 0.091583288 0.17902585 -0.0033346493 0.099058662 -384.71992 0 440500 -384.71992 -384.71992 0.0022945287 0.0085384092 0.010341127 -0.01199595 -384.71992 0 440600 -384.71992 -384.71992 -0.0088993354 -0.0092569025 -0.010012097 -0.0074290067 -384.71992 0 440700 -384.71992 -384.71992 -2.4558148e-07 1.4139224e-05 6.7671162e-06 -2.1643084e-05 -384.71992 0 440791 -384.71992 -384.71992 -2.3170269e-08 4.9451467e-09 -1.4828102e-07 7.3825063e-08 -384.71992 0 Loop time of 0.806465 on 1 procs for 564 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.71815596 -384.719921175 -384.719921175 Force two-norm initial, final = 0.450065 2.5082e-10 Force max component initial, final = 0.418875 1.78442e-10 Final line search alpha, max atom move = 1 1.78442e-10 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66654 | 0.66654 | 0.66654 | 0.0 | 82.65 Neigh | 0.041601 | 0.041601 | 0.041601 | 0.0 | 5.16 Comm | 0.01812 | 0.01812 | 0.01812 | 0.0 | 2.25 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.07 Other | | 0.07951 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440791 -384.75252 -384.75252 -102.21527 58.844609 -69.04076 -296.44966 -384.75252 0 440800 -384.75346 -384.75346 10.105516 -40.221416 60.697697 9.8402671 -384.75346 0 440900 -384.75381 -384.75381 2.5562661 2.0475202 3.1079326 2.5133455 -384.75381 0 441000 -384.75382 -384.75382 -0.048412286 -0.030905124 -0.10355787 -0.010773864 -384.75382 0 441100 -384.75382 -384.75382 -0.20697547 -0.10384254 -0.24078184 -0.27630204 -384.75382 0 441200 -384.75382 -384.75382 0.0058217907 0.0080710323 0.0029991654 0.0063951744 -384.75382 0 441300 -384.75382 -384.75382 0.003169822 0.0036117348 0.0042642203 0.001633511 -384.75382 0 441400 -384.75382 -384.75382 4.2610302e-06 -9.394894e-05 0.00012584221 -1.9110175e-05 -384.75382 0 441500 -384.75382 -384.75382 -1.8834291e-08 -8.6782359e-07 -9.9088353e-08 9.1040907e-07 -384.75382 0 441600 -384.75382 -384.75382 2.1251681e-10 -8.4765516e-10 -9.8211746e-10 2.467323e-09 -384.75382 0 441644 -384.75382 -384.75382 -2.6101027e-09 -2.3403988e-09 -6.1509762e-09 6.6106682e-10 -384.75382 0 Loop time of 0.900822 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.752521058 -384.753819468 -384.753819468 Force two-norm initial, final = 0.385202 9.47699e-12 Force max component initial, final = 0.356718 7.4009e-12 Final line search alpha, max atom move = 1 7.4009e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77198 | 0.77198 | 0.77198 | 0.0 | 85.70 Neigh | 0.02211 | 0.02211 | 0.02211 | 0.0 | 2.45 Comm | 0.025657 | 0.025657 | 0.025657 | 0.0 | 2.85 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.10 Other | | 0.07996 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441644 -384.77768 -384.77768 -74.070671 44.186204 -53.763244 -212.63497 -384.77768 0 441700 -384.77833 -384.77833 -4.7661826 37.157157 -23.139642 -28.316063 -384.77833 0 441800 -384.77836 -384.77836 -0.078498095 -0.11207379 -0.082416024 -0.041004472 -384.77836 0 441900 -384.77836 -384.77836 -0.1317886 -0.19381256 -0.31402522 0.112472 -384.77836 0 442000 -384.77836 -384.77836 0.071317206 -0.14764921 0.50664129 -0.14504046 -384.77836 0 442100 -384.77836 -384.77836 -0.0039111091 0.0015160686 -0.035973612 0.022724216 -384.77836 0 442200 -384.77836 -384.77836 -0.032762212 -0.0410577 -0.046947691 -0.010281244 -384.77836 0 442300 -384.77836 -384.77836 -0.032876748 -0.033780309 -0.0014402046 -0.06340973 -384.77836 0 442390 -384.77836 -384.77836 -0.000258108 -0.00067885501 -0.0058554075 0.0057599385 -384.77836 0 Loop time of 0.781951 on 1 procs for 746 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.777682863 -384.778356854 -384.778356854 Force two-norm initial, final = 0.278013 9.96862e-06 Force max component initial, final = 0.255822 7.04438e-06 Final line search alpha, max atom move = 1 7.04438e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66804 | 0.66804 | 0.66804 | 0.0 | 85.43 Neigh | 0.021848 | 0.021848 | 0.021848 | 0.0 | 2.79 Comm | 0.022197 | 0.022197 | 0.022197 | 0.0 | 2.84 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.09 Other | | 0.06897 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442390 -384.78892 -384.78892 -32.164256 29.614941 -31.938006 -94.169704 -384.78892 0 442400 -384.78903 -384.78903 -0.030210406 -5.4010934 0.67644387 4.6340183 -384.78903 0 442500 -384.78941 -384.78941 3.0263872 2.3971137 4.0608326 2.6212154 -384.78941 0 442600 -384.78941 -384.78941 0.39595479 0.21942877 0.82731569 0.14111992 -384.78941 0 442700 -384.78941 -384.78941 0.24922589 -0.086952784 0.49707242 0.33755803 -384.78941 0 442800 -384.78941 -384.78941 0.14845238 0.2474403 -0.41821801 0.61613487 -384.78941 0 442900 -384.78941 -384.78941 0.034228271 0.044576608 0.020627693 0.037480511 -384.78941 0 443000 -384.78941 -384.78941 0.00025027729 0.00082341212 0.00016403024 -0.0002366105 -384.78941 0 443100 -384.78941 -384.78941 1.3330788e-05 1.8354184e-05 2.6373347e-06 1.9000845e-05 -384.78941 0 443169 -384.78941 -384.78941 4.0702986e-09 6.1115723e-08 1.2645145e-07 -1.7535628e-07 -384.78941 0 Loop time of 0.873674 on 1 procs for 779 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 = -384.788918066 -384.789411949 -384.789411949 Force two-norm initial, final = 0.129158 2.77797e-10 Force max component initial, final = 0.113283 2.10959e-10 Final line search alpha, max atom move = 1 2.10959e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75809 | 0.75809 | 0.75809 | 0.0 | 86.77 Neigh | 0.01176 | 0.01176 | 0.01176 | 0.0 | 1.35 Comm | 0.024423 | 0.024423 | 0.024423 | 0.0 | 2.80 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.10 Other | | 0.07835 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443169 -384.78476 -384.78476 14.315875 8.3831934 -6.221916 40.786348 -384.78476 0 443200 -384.7848 -384.7848 -1.1776701 0.18977245 -3.802241 0.079458408 -384.7848 0 443300 -384.78481 -384.78481 1.1605828 -1.1892753 2.8047185 1.8663054 -384.78481 0 443400 -384.78481 -384.78481 0.15690576 0.28131818 0.24401126 -0.054612154 -384.78481 0 443500 -384.78481 -384.78481 0.41223652 0.47116747 0.7950878 -0.029545707 -384.78481 0 443600 -384.78481 -384.78481 -0.00044428751 -0.0012013577 -0.0039606888 0.003829184 -384.78481 0 443669 -384.78481 -384.78481 6.9859797e-05 0.00020263809 -0.0014170799 0.0014240212 -384.78481 0 Loop time of 0.524553 on 1 procs for 500 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 = -384.78476363 -384.784808337 -384.784808337 Force two-norm initial, final = 0.053922 2.44465e-06 Force max component initial, final = 0.0490622 1.71293e-06 Final line search alpha, max atom move = 1 1.71293e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45626 | 0.45626 | 0.45626 | 0.0 | 86.98 Neigh | 0.009042 | 0.009042 | 0.009042 | 0.0 | 1.72 Comm | 0.014431 | 0.014431 | 0.014431 | 0.0 | 2.75 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.09 Other | | 0.04421 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443669 -384.76444 -384.76444 62.592651 -12.769378 21.574557 178.97277 -384.76444 0 443700 -384.76486 -384.76486 -1.2517434 -8.9724445 5.1861152 0.031099005 -384.76486 0 443800 -384.7649 -384.7649 -6.0103104 -5.2712427 -6.7139172 -6.0457711 -384.7649 0 443900 -384.7649 -384.7649 -0.26172011 -0.70422318 0.13667184 -0.21760899 -384.7649 0 444000 -384.7649 -384.7649 -0.023496303 0.22643944 -0.10186383 -0.19506451 -384.7649 0 444100 -384.7649 -384.7649 0.0049412386 0.015104029 0.019257564 -0.019537878 -384.7649 0 444200 -384.7649 -384.7649 0.0025996827 0.014111165 -0.0079653036 0.0016531864 -384.7649 0 444300 -384.7649 -384.7649 0.00037488213 0.00043793788 0.00052281885 0.00016388967 -384.7649 0 444400 -384.7649 -384.7649 4.9153882e-06 5.959846e-06 3.5613451e-06 5.2249737e-06 -384.7649 0 444441 -384.7649 -384.7649 -5.5521605e-09 -7.0714614e-09 -2.3378908e-08 1.3793888e-08 -384.7649 0 Loop time of 0.875667 on 1 procs for 772 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 = -384.764441582 -384.764899335 -384.764899335 Force two-norm initial, final = 0.225359 3.42683e-11 Force max component initial, final = 0.215292 2.81254e-11 Final line search alpha, max atom move = 1 2.81254e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76014 | 0.76014 | 0.76014 | 0.0 | 86.81 Neigh | 0.017307 | 0.017307 | 0.017307 | 0.0 | 1.98 Comm | 0.023323 | 0.023323 | 0.023323 | 0.0 | 2.66 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.09 Other | | 0.0739 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 444441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444441 -384.7314 -384.7314 103.37779 -31.91511 45.105114 296.94336 -384.7314 0 444500 -384.73256 -384.73256 4.3795924 16.253116 -18.811849 15.69751 -384.73256 0 444600 -384.7326 -384.7326 0.066821911 0.057698235 -0.16412639 0.30689389 -384.7326 0 444700 -384.7326 -384.7326 -0.37852513 -0.44207663 -0.37856448 -0.31493429 -384.7326 0 444800 -384.7326 -384.7326 -0.012605289 0.0002640431 -0.011466981 -0.026612928 -384.7326 0 444900 -384.7326 -384.7326 0.036874556 0.0050424892 -0.092008367 0.19758955 -384.7326 0 445000 -384.7326 -384.7326 0.00097305457 0.00010357741 -0.0013310861 0.0041466724 -384.7326 0 445100 -384.7326 -384.7326 0.0035270306 0.0010375545 0.0028397483 0.0067037891 -384.7326 0 445200 -384.7326 -384.7326 -4.1609609e-09 8.081022e-11 7.7469915e-08 -9.0033607e-08 -384.7326 0 445300 -384.7326 -384.7326 -1.0252951e-08 -5.1235835e-09 2.2482692e-09 -2.7883539e-08 -384.7326 0 445323 -384.7326 -384.7326 1.3792852e-09 -7.3641594e-10 5.0386667e-10 4.3704049e-09 -384.7326 0 Loop time of 0.976061 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 = -384.731402346 -384.732599618 -384.732599618 Force two-norm initial, final = 0.376052 6.84408e-12 Force max component initial, final = 0.357235 5.25701e-12 Final line search alpha, max atom move = 1 5.25701e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82436 | 0.82436 | 0.82436 | 0.0 | 84.46 Neigh | 0.036625 | 0.036625 | 0.036625 | 0.0 | 3.75 Comm | 0.028263 | 0.028263 | 0.028263 | 0.0 | 2.90 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.09 Other | | 0.0857 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445323 -384.69048 -384.69048 131.00206 -48.739142 61.255839 380.48948 -384.69048 0 445400 -384.6922 -384.6922 -11.712549 -8.2228379 -10.741167 -16.173641 -384.6922 0 445500 -384.69223 -384.69223 0.13129659 3.2192741 -4.1831303 1.357746 -384.69223 0 445600 -384.69223 -384.69223 0.28302524 0.3494044 0.48641474 0.013256575 -384.69223 0 445700 -384.69223 -384.69223 0.012120759 0.041967422 -0.0070451053 0.0014399622 -384.69223 0 445800 -384.69223 -384.69223 0.00072587178 0.00044205946 0.0005668763 0.0011686796 -384.69223 0 445900 -384.69223 -384.69223 6.9939288e-06 5.0533539e-05 -2.0125155e-05 -9.4265977e-06 -384.69223 0 446000 -384.69223 -384.69223 9.4829516e-06 7.0203267e-06 8.1667509e-06 1.3261777e-05 -384.69223 0 446036 -384.69223 -384.69223 2.2237227e-05 1.4737886e-05 2.9543007e-05 2.2430788e-05 -384.69223 0 Loop time of 0.786126 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 = energy tolerance Energy initial, next-to-last, final = -384.690478494 -384.692230425 -384.692230425 Force two-norm initial, final = 0.483408 4.80724e-08 Force max component initial, final = 0.457815 3.55519e-08 Final line search alpha, max atom move = 1 3.55519e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66889 | 0.66889 | 0.66889 | 0.0 | 85.09 Neigh | 0.024284 | 0.024284 | 0.024284 | 0.0 | 3.09 Comm | 0.022562 | 0.022562 | 0.022562 | 0.0 | 2.87 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.10 Other | | 0.06947 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 53 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446036 -384.64612 -384.64612 145.25866 -60.868472 70.874137 425.7703 -384.64612 0 446100 -384.64839 -384.64839 -5.1144859 -11.901073 9.4485876 -12.890972 -384.64839 0 446200 -384.64848 -384.64848 0.57123035 0.920408 0.74176036 0.051522685 -384.64848 0 446300 -384.64848 -384.64848 0.93805695 0.64154185 1.4617963 0.71083272 -384.64848 0 446400 -384.64848 -384.64848 0.039854738 -0.5028544 0.13780193 0.48461668 -384.64848 0 446500 -384.64848 -384.64848 -0.08471688 -0.04084967 -0.087847483 -0.12545349 -384.64848 0 446600 -384.64848 -384.64848 -3.1960792e-05 -0.00012217316 -0.00032418493 0.00035047571 -384.64848 0 446700 -384.64848 -384.64848 0.0013682757 0.00095014858 0.0015507852 0.0016038932 -384.64848 0 446800 -384.64848 -384.64848 -3.8148799e-10 -2.4975572e-08 -3.1410987e-08 5.5242095e-08 -384.64848 0 446815 -384.64848 -384.64848 -3.7019256e-08 -3.720224e-08 -9.499836e-08 2.1142832e-08 -384.64848 0 Loop time of 0.905309 on 1 procs for 779 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 = -384.646123302 -384.648483374 -384.648483374 Force two-norm initial, final = 0.542207 1.27073e-10 Force max component initial, final = 0.5124 1.14346e-10 Final line search alpha, max atom move = 1 1.14346e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75905 | 0.75905 | 0.75905 | 0.0 | 83.84 Neigh | 0.035439 | 0.035439 | 0.035439 | 0.0 | 3.91 Comm | 0.02592 | 0.02592 | 0.02592 | 0.0 | 2.86 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.10 Other | | 0.08379 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 61 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446815 -384.62472 -384.62472 77.434031 28.714652 -17.526629 221.11407 -384.62472 0 446833 -384.62528 -384.62528 -101.95664 -70.312277 -155.89284 -79.6648 -384.62528 0 Loop time of 0.0427859 on 1 procs for 18 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.624718517 -384.625277616 -384.625277616 Force two-norm initial, final = 0.27825 0.227259 Force max component initial, final = 0.266164 0.18769 Final line search alpha, max atom move = 1.3882e-07 2.60551e-08 Iterations, force evaluations = 18 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032393 | 0.032393 | 0.032393 | 0.0 | 75.71 Neigh | 0.0056093 | 0.0056093 | 0.0056093 | 0.0 | 13.11 Comm | 0.0014093 | 0.0014093 | 0.0014093 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.09 Other | | 0.003338 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446833 -384.57584 -384.57584 58.17078 -124.07214 -87.636937 386.22142 -384.57584 0 446900 -384.57854 -384.57854 -19.005649 -14.317237 -14.027668 -28.672041 -384.57854 0 447000 -384.57869 -384.57869 2.5628233 2.0791966 5.1859555 0.42331793 -384.57869 0 447100 -384.57869 -384.57869 0.53442688 1.3900898 0.13947866 0.073712165 -384.57869 0 447200 -384.57869 -384.57869 0.40348359 0.17030245 0.60692919 0.43321912 -384.57869 0 447300 -384.5787 -384.5787 0.022272476 -0.12479878 0.23665438 -0.045038171 -384.5787 0 447400 -384.5787 -384.5787 0.0014804562 -0.0040281455 0.010645798 -0.0021762836 -384.5787 0 447500 -384.5787 -384.5787 0.0053210134 0.0026011417 0.0071289409 0.0062329576 -384.5787 0 447600 -384.5787 -384.5787 -0.00027623677 -0.00017660824 -0.00023003213 -0.00042206994 -384.5787 0 447700 -384.5787 -384.5787 4.5422487e-07 4.4842583e-07 4.1871396e-07 4.9553482e-07 -384.5787 0 447800 -384.5787 -384.5787 3.8222246e-09 -2.7528308e-09 7.0054842e-09 7.2140206e-09 -384.5787 0 447806 -384.5787 -384.5787 -1.8934423e-09 4.1912176e-09 -1.2852192e-08 2.9806479e-09 -384.5787 0 Loop time of 1.29471 on 1 procs for 973 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.575840001 -384.578695028 -384.578695028 Force two-norm initial, final = 0.521798 1.67688e-11 Force max component initial, final = 0.465029 1.54781e-11 Final line search alpha, max atom move = 1 1.54781e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1107 | 1.1107 | 1.1107 | 0.0 | 85.79 Neigh | 0.038342 | 0.038342 | 0.038342 | 0.0 | 2.96 Comm | 0.031417 | 0.031417 | 0.031417 | 0.0 | 2.43 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.02 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.09 Other | | 0.1128 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447806 -384.53341 -384.53341 149.96723 -51.909572 65.811216 436.00006 -384.53341 0 447900 -384.53577 -384.53577 4.9073358 -26.097384 3.6679332 37.151458 -384.53577 0 448000 -384.53579 -384.53579 -0.15464784 -0.25741445 1.126428 -1.3329571 -384.53579 0 448100 -384.53579 -384.53579 -0.17004243 -0.25991742 -0.10888401 -0.14132586 -384.53579 0 448200 -384.53579 -384.53579 -0.0013396057 -0.045328198 0.025824589 0.015484792 -384.53579 0 448300 -384.53579 -384.53579 -2.3650496e-05 -0.0015029098 0.0010117897 0.00042016863 -384.53579 0 448400 -384.53579 -384.53579 1.8365598e-05 -3.068659e-06 -5.2721828e-06 6.3437637e-05 -384.53579 0 448500 -384.53579 -384.53579 1.9290402e-06 -9.6142438e-07 -7.0908245e-07 7.4576274e-06 -384.53579 0 448600 -384.53579 -384.53579 -8.3448445e-08 7.4567587e-08 -1.5983227e-07 -1.6508066e-07 -384.53579 0 448603 -384.53579 -384.53579 -5.3536089e-09 -2.2183353e-09 3.7535068e-09 -1.7595998e-08 -384.53579 0 Loop time of 0.884675 on 1 procs for 797 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 = -384.5334086 -384.535788833 -384.535788833 Force two-norm initial, final = 0.551833 3.17652e-11 Force max component initial, final = 0.525035 2.11863e-11 Final line search alpha, max atom move = 1 2.11863e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7476 | 0.7476 | 0.7476 | 0.0 | 84.51 Neigh | 0.036335 | 0.036335 | 0.036335 | 0.0 | 4.11 Comm | 0.025201 | 0.025201 | 0.025201 | 0.0 | 2.85 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.10 Other | | 0.07447 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448603 -384.49586 -384.49586 135.03069 -45.667217 60.157283 390.602 -384.49586 0 448700 -384.49773 -384.49773 -0.062449821 0.95497637 -1.7398187 0.59749292 -384.49773 0 448800 -384.49775 -384.49775 0.021860477 0.17834317 0.72697646 -0.8397382 -384.49775 0 448900 -384.49775 -384.49775 0.021077373 0.02993633 -0.018299892 0.051595682 -384.49775 0 449000 -384.49775 -384.49775 0.00059811537 -0.0010287091 0.0022092971 0.00061375819 -384.49775 0 449100 -384.49775 -384.49775 5.342709e-05 4.35891e-05 6.1961402e-05 5.4730768e-05 -384.49775 0 449200 -384.49775 -384.49775 1.5206286e-07 9.064681e-07 -5.5113913e-07 1.0085962e-07 -384.49775 0 449300 -384.49775 -384.49775 -2.8026127e-09 -9.4053579e-08 1.1389757e-07 -2.8251834e-08 -384.49775 0 449344 -384.49775 -384.49775 -1.4256886e-09 1.8461599e-08 1.2200544e-09 -2.395872e-08 -384.49775 0 Loop time of 0.931726 on 1 procs for 741 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.495857594 -384.497750721 -384.497750721 Force two-norm initial, final = 0.494183 3.82046e-11 Force max component initial, final = 0.470487 2.88554e-11 Final line search alpha, max atom move = 1 2.88554e-11 Iterations, force evaluations = 741 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78469 | 0.78469 | 0.78469 | 0.0 | 84.22 Neigh | 0.038999 | 0.038999 | 0.038999 | 0.0 | 4.19 Comm | 0.036623 | 0.036623 | 0.036623 | 0.0 | 3.93 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.09 Other | | 0.07046 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449344 -384.46469 -384.46469 113.82156 -38.539377 51.289218 328.71485 -384.46469 0 449400 -384.46597 -384.46597 7.6300844 21.722184 -1.5784663 2.7465353 -384.46597 0 449500 -384.46602 -384.46602 1.9104163 2.6850757 -0.16461925 3.2107925 -384.46602 0 449600 -384.46603 -384.46603 1.8617922 3.2198481 2.9183524 -0.55282401 -384.46603 0 449700 -384.46603 -384.46603 0.42908651 0.47022055 0.52725614 0.28978284 -384.46603 0 449800 -384.46603 -384.46603 -0.034491293 -0.44893986 -0.031775862 0.37724184 -384.46603 0 449900 -384.46603 -384.46603 0.044359307 0.15813691 0.039459599 -0.064518589 -384.46603 0 450000 -384.46603 -384.46603 -0.00013647787 -0.0010540225 9.8219953e-05 0.00054636896 -384.46603 0 450100 -384.46603 -384.46603 1.9063775e-06 1.6449622e-06 1.7582848e-06 2.3158854e-06 -384.46603 0 450200 -384.46603 -384.46603 -2.7675111e-08 6.8916608e-09 -3.2244792e-08 -5.7672201e-08 -384.46603 0 450300 -384.46603 -384.46603 3.5591928e-10 -2.2910285e-10 2.4828296e-10 1.0485777e-09 -384.46603 0 450309 -384.46603 -384.46603 2.9848122e-09 5.479673e-09 -9.2928942e-10 4.4040531e-09 -384.46603 0 Loop time of 1.16626 on 1 procs for 965 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.46468859 -384.466030123 -384.466030123 Force two-norm initial, final = 0.415895 8.83758e-12 Force max component initial, final = 0.396036 6.60407e-12 Final line search alpha, max atom move = 1 6.60407e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0009 | 1.0009 | 1.0009 | 0.0 | 85.82 Neigh | 0.04412 | 0.04412 | 0.04412 | 0.0 | 3.78 Comm | 0.030198 | 0.030198 | 0.030198 | 0.0 | 2.59 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.09 Other | | 0.08978 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19491 ave 19491 max 19491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19491 Ave neighs/atom = 168.026 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450309 -384.44044 -384.44044 89.479498 -30.040517 40.624666 257.85435 -384.44044 0 450400 -384.44127 -384.44127 -0.37734335 -2.8788462 -1.8161448 3.5629609 -384.44127 0 450500 -384.44127 -384.44127 -0.34599172 -0.74830561 -0.51690413 0.22723458 -384.44127 0 450600 -384.44127 -384.44127 -0.16114683 -0.13517717 -0.28236313 -0.065900196 -384.44127 0 450700 -384.44127 -384.44127 -0.013762136 -0.011262844 -0.00070334793 -0.029320218 -384.44127 0 450800 -384.44127 -384.44127 0.032985625 0.033587131 -0.0034341523 0.068803897 -384.44127 0 450900 -384.44127 -384.44127 0.0005846422 0.00504585 -0.0024103111 -0.00088161226 -384.44127 0 451000 -384.44127 -384.44127 0.00023788088 0.00036956452 0.0002875612 5.6516919e-05 -384.44127 0 451100 -384.44127 -384.44127 -1.159732e-07 -1.1132749e-07 -1.4369574e-07 -9.2896371e-08 -384.44127 0 451189 -384.44127 -384.44127 -1.8804316e-08 1.4500165e-08 -2.3569589e-08 -4.7343525e-08 -384.44127 0 Loop time of 0.974362 on 1 procs for 880 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 = -384.44044263 -384.441272825 -384.441272825 Force two-norm initial, final = 0.326225 6.63407e-11 Force max component initial, final = 0.310728 5.70476e-11 Final line search alpha, max atom move = 1 5.70476e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83518 | 0.83518 | 0.83518 | 0.0 | 85.72 Neigh | 0.025913 | 0.025913 | 0.025913 | 0.0 | 2.66 Comm | 0.027237 | 0.027237 | 0.027237 | 0.0 | 2.80 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.10 Other | | 0.08489 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451189 -384.4234 -384.4234 63.315371 -20.858288 28.898378 181.90602 -384.4234 0 451200 -384.42372 -384.42372 72.979361 60.211539 119.59387 39.132678 -384.42372 0 451300 -384.42382 -384.42382 -0.90390684 -5.3198942 1.8688564 0.73931724 -384.42382 0 451400 -384.42382 -384.42382 -0.45832609 0.62171248 -0.511126 -1.4855648 -384.42382 0 451500 -384.42382 -384.42382 -0.15217386 -0.067589313 -0.24057377 -0.1483585 -384.42382 0 451600 -384.42382 -384.42382 -0.058364398 -0.11551069 -0.14859266 0.08901016 -384.42382 0 451700 -384.42382 -384.42382 -0.00019246775 -0.004681379 -0.0071700453 0.011274021 -384.42382 0 451800 -384.42382 -384.42382 0.00073202905 -0.0033454621 0.0024357033 0.003105846 -384.42382 0 451900 -384.42382 -384.42382 -4.0658404e-05 0.00025503745 -0.00028462651 -9.238615e-05 -384.42382 0 451930 -384.42382 -384.42382 0.00051294434 0.00058117171 0.00042423791 0.00053342341 -384.42382 0 Loop time of 1.32114 on 1 procs for 741 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.423400313 -384.423818916 -384.423818916 Force two-norm initial, final = 0.23014 1.08107e-06 Force max component initial, final = 0.219242 7.00582e-07 Final line search alpha, max atom move = 1 7.00582e-07 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1549 | 1.1549 | 1.1549 | 0.0 | 87.41 Neigh | 0.018864 | 0.018864 | 0.018864 | 0.0 | 1.43 Comm | 0.035812 | 0.035812 | 0.035812 | 0.0 | 2.71 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.06 Other | | 0.1106 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451930 -384.41376 -384.41376 36.009355 -12.674152 15.734012 104.9682 -384.41376 0 452000 -384.41389 -384.41389 1.4415176 1.5153144 1.5566136 1.2526247 -384.41389 0 452100 -384.4139 -384.4139 -0.012273474 0.047065074 -0.013747639 -0.070137857 -384.4139 0 452200 -384.4139 -384.4139 -0.00370692 -0.010213995 0.011953523 -0.012860288 -384.4139 0 452300 -384.4139 -384.4139 -1.4480289e-05 -1.4303266e-05 -1.8507621e-05 -1.0629979e-05 -384.4139 0 452363 -384.4139 -384.4139 1.7728121e-08 3.3954869e-08 1.5347329e-08 3.8821637e-09 -384.4139 0 Loop time of 0.453308 on 1 procs for 433 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 = -384.413755988 -384.413897467 -384.413897467 Force two-norm initial, final = 0.132697 5.97271e-11 Force max component initial, final = 0.126528 4.09332e-11 Final line search alpha, max atom move = 1 4.09332e-11 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38754 | 0.38754 | 0.38754 | 0.0 | 85.49 Neigh | 0.011085 | 0.011085 | 0.011085 | 0.0 | 2.45 Comm | 0.012213 | 0.012213 | 0.012213 | 0.0 | 2.69 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.09 Other | | 0.04197 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452363 -384.41122 -384.41122 9.8274201 -1.2408834 4.2314151 26.491729 -384.41122 0 452400 -384.41124 -384.41124 -0.43389102 0.095329645 0.13643953 -1.5334423 -384.41124 0 452500 -384.41124 -384.41124 0.069479038 0.20504903 -0.00020217389 0.003590261 -384.41124 0 452600 -384.41124 -384.41124 -0.048024698 0.0047223563 -0.15912829 0.010331838 -384.41124 0 452700 -384.41124 -384.41124 0.010369509 0.013995377 0.016955145 0.00015800441 -384.41124 0 452800 -384.41124 -384.41124 -0.0010767276 -0.0011128116 -0.0011623262 -0.000955045 -384.41124 0 452900 -384.41124 -384.41124 -4.6563367e-08 -6.8828113e-07 1.1243521e-06 -5.7576103e-07 -384.41124 0 452936 -384.41124 -384.41124 5.4185079e-09 1.0471898e-08 8.97378e-09 -3.190154e-09 -384.41124 0 Loop time of 0.611886 on 1 procs for 573 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.41122229 -384.41123754 -384.41123754 Force two-norm initial, final = 0.0339388 2.23197e-11 Force max component initial, final = 0.0319352 1.2624e-11 Final line search alpha, max atom move = 1 1.2624e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54287 | 0.54287 | 0.54287 | 0.0 | 88.72 Neigh | 0.0049992 | 0.0049992 | 0.0049992 | 0.0 | 0.82 Comm | 0.015069 | 0.015069 | 0.015069 | 0.0 | 2.46 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.09 Other | | 0.04829 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 452936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452936 -384.41626 -384.41626 -17.91222 7.4818632 -7.9263731 -53.292149 -384.41626 0 453000 -384.4163 -384.4163 -0.28845797 0.12936367 -1.88021 0.8854724 -384.4163 0 453100 -384.4163 -384.4163 0.062350253 -0.098122825 -0.52613509 0.81130867 -384.4163 0 453200 -384.4163 -384.4163 0.14479304 0.5635565 0.84058358 -0.96976097 -384.4163 0 453300 -384.4163 -384.4163 0.012727182 -0.17454912 0.25706018 -0.044329509 -384.4163 0 453400 -384.4163 -384.4163 -0.0001095835 2.3460655e-05 -0.00019416438 -0.00015804678 -384.4163 0 453500 -384.4163 -384.4163 -3.8786908e-06 -2.3771526e-05 1.0222869e-05 1.9125845e-06 -384.4163 0 453600 -384.4163 -384.4163 -9.7048777e-08 -1.333841e-06 -3.7892367e-07 1.4216184e-06 -384.4163 0 453700 -384.4163 -384.4163 -3.9647676e-09 6.9825747e-09 -8.5040586e-09 -1.0372819e-08 -384.4163 0 453712 -384.4163 -384.4163 -1.04167e-08 -1.1754422e-08 -5.5012029e-09 -1.3994473e-08 -384.4163 0 Loop time of 1.25105 on 1 procs for 776 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.416256655 -384.416298869 -384.416298869 Force two-norm initial, final = 0.067763 2.33706e-11 Force max component initial, final = 0.0642437 1.68706e-11 Final line search alpha, max atom move = 1 1.68706e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.081 | 1.081 | 1.081 | 0.0 | 86.41 Neigh | 0.004777 | 0.004777 | 0.004777 | 0.0 | 0.38 Comm | 0.020903 | 0.020903 | 0.020903 | 0.0 | 1.67 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.016362 | 0.016362 | 0.016362 | 0.0 | 1.31 Other | | 0.1278 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 453712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453712 -384.42868 -384.42868 -44.317438 15.933475 -20.019407 -128.86638 -384.42868 0 453800 -384.4289 -384.4289 -0.76407532 0.36500571 0.81387679 -3.4711085 -384.4289 0 453900 -384.4289 -384.4289 0.041268797 0.46762084 0.4497858 -0.79360025 -384.4289 0 454000 -384.4289 -384.4289 -0.94497514 -0.85713325 -1.2343044 -0.74348777 -384.4289 0 454100 -384.4289 -384.4289 -0.00079909115 0.01202023 -0.0071053237 -0.0073121794 -384.4289 0 454200 -384.4289 -384.4289 0.00045204052 0.0003574056 -0.0017106452 0.0027093612 -384.4289 0 454300 -384.4289 -384.4289 5.098701e-05 -0.00027270817 0.0011005717 -0.00067490252 -384.4289 0 454368 -384.4289 -384.4289 -4.4143601e-06 -1.5034133e-06 -1.4943016e-06 -1.0245365e-05 -384.4289 0 Loop time of 0.775534 on 1 procs for 656 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.428680005 -384.42890205 -384.42890205 Force two-norm initial, final = 0.163121 2.1632e-08 Force max component initial, final = 0.155343 1.23508e-08 Final line search alpha, max atom move = 1 1.23508e-08 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66575 | 0.66575 | 0.66575 | 0.0 | 85.84 Neigh | 0.017263 | 0.017263 | 0.017263 | 0.0 | 2.23 Comm | 0.01956 | 0.01956 | 0.01956 | 0.0 | 2.52 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.09 Other | | 0.07216 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 454368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454368 -384.44824 -384.44824 -68.828018 24.54781 -31.896445 -199.13542 -384.44824 0 454400 -384.4487 -384.4487 -6.0267902 -8.7409728 -26.782671 17.443274 -384.4487 0 454500 -384.44877 -384.44877 -0.081502844 0.032594859 0.43257772 -0.70968111 -384.44877 0 454600 -384.44877 -384.44877 0.13704404 -0.34674137 0.43441012 0.32346336 -384.44877 0 454700 -384.44877 -384.44877 -0.0010072174 0.0072351035 0.0026207492 -0.012877505 -384.44877 0 454800 -384.44877 -384.44877 9.2894092e-05 8.3975853e-05 0.00011176005 8.294637e-05 -384.44877 0 454900 -384.44877 -384.44877 -1.208308e-07 -1.9352758e-07 -1.0255262e-07 -6.6412196e-08 -384.44877 0 455000 -384.44877 -384.44877 2.4934036e-08 2.0450128e-08 2.4954092e-08 2.9397887e-08 -384.44877 0 455039 -384.44877 -384.44877 2.4262534e-09 5.501759e-09 2.4177393e-09 -6.4073819e-10 -384.44877 0 Loop time of 0.735413 on 1 procs for 671 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.448239013 -384.448772585 -384.448772585 Force two-norm initial, final = 0.25225 1.25168e-11 Force max component initial, final = 0.240028 6.63019e-12 Final line search alpha, max atom move = 1 6.63019e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61354 | 0.61354 | 0.61354 | 0.0 | 83.43 Neigh | 0.035479 | 0.035479 | 0.035479 | 0.0 | 4.82 Comm | 0.021773 | 0.021773 | 0.021773 | 0.0 | 2.96 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.10 Other | | 0.06374 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455039 -384.47526 -384.47526 -93.660667 31.0598 -43.404132 -268.63767 -384.47526 0 455100 -384.4762 -384.4762 19.629246 10.945519 37.728388 10.21383 -384.4762 0 455200 -384.47623 -384.47623 0.13971873 0.2106769 0.093419487 0.11505981 -384.47623 0 455300 -384.47623 -384.47623 -0.12985893 0.09800125 0.033309331 -0.52088737 -384.47623 0 455400 -384.47623 -384.47623 -0.006337011 0.72280845 -0.50671529 -0.23510419 -384.47623 0 455500 -384.47623 -384.47623 -0.010231201 -0.0082958114 -0.011837048 -0.010560743 -384.47623 0 455600 -384.47623 -384.47623 -0.0057392681 -0.0027809027 -0.0036807629 -0.010756139 -384.47623 0 455700 -384.47623 -384.47623 -0.0011078827 -0.0015650376 -0.0006069516 -0.001151659 -384.47623 0 455773 -384.47623 -384.47623 5.0797067e-06 1.1105212e-05 7.8749939e-06 -3.7410858e-06 -384.47623 0 Loop time of 0.968904 on 1 procs for 734 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.475259221 -384.476231477 -384.476231477 Force two-norm initial, final = 0.339933 8.61521e-08 Force max component initial, final = 0.323759 1.95295e-08 Final line search alpha, max atom move = 1 1.95295e-08 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79926 | 0.79926 | 0.79926 | 0.0 | 82.49 Neigh | 0.041838 | 0.041838 | 0.041838 | 0.0 | 4.32 Comm | 0.023731 | 0.023731 | 0.023731 | 0.0 | 2.45 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.08 Other | | 0.1031 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455773 -384.50936 -384.50936 -115.88285 35.492505 -52.425512 -330.71553 -384.50936 0 455800 -384.51063 -384.51063 3.3135251 32.003143 -24.181374 2.1188061 -384.51063 0 455900 -384.51083 -384.51083 -1.0074604 -2.4813764 -0.20133945 -0.33966534 -384.51083 0 456000 -384.51084 -384.51084 -0.23882857 0.82281327 -1.6844877 0.14518875 -384.51084 0 456100 -384.51084 -384.51084 -0.00139591 0.0027199368 -0.00063588165 -0.006271785 -384.51084 0 456200 -384.51084 -384.51084 0.0018964916 0.0018857624 0.0014936427 0.0023100696 -384.51084 0 456300 -384.51084 -384.51084 1.8997334e-06 -3.5414271e-05 5.0680879e-05 -9.5674079e-06 -384.51084 0 456400 -384.51084 -384.51084 1.122059e-06 -2.7690346e-07 3.0001155e-06 6.4296501e-07 -384.51084 0 456500 -384.51084 -384.51084 -9.9606304e-09 -4.2970042e-09 -4.8769001e-08 2.3184114e-08 -384.51084 0 456600 -384.51084 -384.51084 -5.5269924e-10 -1.6975324e-09 -1.0291811e-09 1.0686158e-09 -384.51084 0 456639 -384.51084 -384.51084 -5.5037211e-10 -8.1149252e-10 -9.2722431e-10 8.7600494e-11 -384.51084 0 Loop time of 1.02604 on 1 procs for 866 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.509357798 -384.510838473 -384.510838473 Force two-norm initial, final = 0.417888 1.88651e-12 Force max component initial, final = 0.398502 1.11707e-12 Final line search alpha, max atom move = 1 1.11707e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85652 | 0.85652 | 0.85652 | 0.0 | 83.48 Neigh | 0.058028 | 0.058028 | 0.058028 | 0.0 | 5.66 Comm | 0.028122 | 0.028122 | 0.028122 | 0.0 | 2.74 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.09 Other | | 0.08224 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456639 -384.54908 -384.54908 -131.51764 41.115296 -58.214042 -377.45417 -384.54908 0 456700 -384.55097 -384.55097 -11.410607 -17.482549 -4.6943042 -12.054968 -384.55097 0 456800 -384.55105 -384.55105 -0.98505021 1.1339256 -2.4656944 -1.6233818 -384.55105 0 456900 -384.55105 -384.55105 -0.016011828 0.047584806 -0.10341389 0.0077936033 -384.55105 0 457000 -384.55105 -384.55105 0.0058810623 0.019470673 -0.005609566 0.0037820804 -384.55105 0 457100 -384.55105 -384.55105 2.7076781e-05 3.1381794e-05 2.8145082e-05 2.1703467e-05 -384.55105 0 457137 -384.55105 -384.55105 -9.3652392e-05 -0.00010140973 -7.9830793e-05 -9.9716657e-05 -384.55105 0 Loop time of 0.586459 on 1 procs for 498 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 = -384.549079246 -384.551050793 -384.551050793 Force two-norm initial, final = 0.477003 1.98298e-07 Force max component initial, final = 0.45472 1.22118e-07 Final line search alpha, max atom move = 1 1.22118e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48236 | 0.48236 | 0.48236 | 0.0 | 82.25 Neigh | 0.038556 | 0.038556 | 0.038556 | 0.0 | 6.57 Comm | 0.017123 | 0.017123 | 0.017123 | 0.0 | 2.92 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.09 Other | | 0.04778 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457137 -384.59347 -384.59347 -143.33198 43.716464 -62.1752 -411.53721 -384.59347 0 457200 -384.59575 -384.59575 -18.363763 -3.4233569 -39.770902 -11.897029 -384.59575 0 457300 -384.59585 -384.59585 0.57493147 0.18487218 1.7258413 -0.18591903 -384.59585 0 457400 -384.59585 -384.59585 0.84746982 0.645653 -0.080173679 1.9769301 -384.59585 0 457500 -384.59585 -384.59585 0.084705898 0.89448098 -1.0960974 0.45573407 -384.59585 0 457600 -384.59585 -384.59585 -0.03277975 0.0087589534 0.034011264 -0.14110947 -384.59585 0 457700 -384.59585 -384.59585 -0.015057869 -0.057392245 -0.023572974 0.03579161 -384.59585 0 457800 -384.59585 -384.59585 -0.029854363 -0.011129292 0.01299977 -0.091433566 -384.59585 0 457900 -384.59585 -384.59585 -1.7123609e-05 0.0038348953 -0.00039505615 -0.00349121 -384.59585 0 457996 -384.59585 -384.59585 7.0866213e-08 5.2121483e-08 3.3109889e-07 -1.7062173e-07 -384.59585 0 Loop time of 1.00107 on 1 procs for 859 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 = -384.593467941 -384.595849389 -384.595849389 Force two-norm initial, final = 0.519903 8.22977e-10 Force max component initial, final = 0.495658 3.98693e-10 Final line search alpha, max atom move = 0.5 1.99347e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83846 | 0.83846 | 0.83846 | 0.0 | 83.76 Neigh | 0.046795 | 0.046795 | 0.046795 | 0.0 | 4.67 Comm | 0.028897 | 0.028897 | 0.028897 | 0.0 | 2.89 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.10 Other | | 0.08573 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457996 -384.64039 -384.64039 -147.53553 44.678018 -62.004309 -425.28029 -384.64039 0 458000 -384.64084 -384.64084 -388.69972 -656.24445 -323.77136 -186.08335 -384.64084 0 458100 -384.64295 -384.64295 19.28294 5.1601821 29.223982 23.464655 -384.64295 0 458200 -384.64297 -384.64297 -2.4043985 -3.4909907 -3.5380762 -0.1841285 -384.64297 0 458300 -384.64297 -384.64297 0.98668044 1.5294983 0.98539552 0.44514751 -384.64297 0 458400 -384.64297 -384.64297 0.048241927 0.0020809907 0.093075814 0.049568977 -384.64297 0 458500 -384.64297 -384.64297 0.0016067235 0.0062054755 -0.002239244 0.00085393892 -384.64297 0 458600 -384.64297 -384.64297 0.00012766203 8.2194909e-05 0.00028691925 1.3871922e-05 -384.64297 0 458700 -384.64297 -384.64297 1.6863592e-07 0.00011047416 -3.468819e-05 -7.5280059e-05 -384.64297 0 458800 -384.64297 -384.64297 4.8817709e-10 -5.0074386e-09 3.6188389e-09 2.8531309e-09 -384.64297 0 458806 -384.64297 -384.64297 -3.89281e-09 -3.2823232e-09 -1.7270713e-09 -6.6690355e-09 -384.64297 0 Loop time of 0.905368 on 1 procs for 810 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.640385627 -384.642968546 -384.642968546 Force two-norm initial, final = 0.537055 1.02841e-11 Force max component initial, final = 0.512076 8.03154e-12 Final line search alpha, max atom move = 1 8.03154e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76012 | 0.76012 | 0.76012 | 0.0 | 83.96 Neigh | 0.040602 | 0.040602 | 0.040602 | 0.0 | 4.48 Comm | 0.026171 | 0.026171 | 0.026171 | 0.0 | 2.89 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.10 Other | | 0.07742 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458806 -384.68713 -384.68713 -143.50534 39.739905 -56.991196 -413.26474 -384.68713 0 458900 -384.68958 -384.68958 -2.6208421 -3.1943862 -5.1369146 0.46877458 -384.68958 0 459000 -384.68961 -384.68961 0.44154191 0.68100783 0.34852178 0.29509612 -384.68961 0 459100 -384.68961 -384.68961 0.0017892333 -0.01527153 0.0063776332 0.014261597 -384.68961 0 459200 -384.68961 -384.68961 -0.00051050396 0.0010228358 -0.00070873936 -0.0018456083 -384.68961 0 459300 -384.68961 -384.68961 -4.997714e-07 -4.5201154e-07 -4.9899869e-07 -5.4830397e-07 -384.68961 0 459400 -384.68961 -384.68961 5.0208892e-09 -2.3189136e-08 -3.1725466e-08 6.997727e-08 -384.68961 0 459424 -384.68961 -384.68961 1.8998586e-08 2.695305e-11 3.5754099e-08 2.1214705e-08 -384.68961 0 Loop time of 0.746951 on 1 procs for 618 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.687132425 -384.689605775 -384.689605775 Force two-norm initial, final = 0.521194 5.0647e-11 Force max component initial, final = 0.497479 4.30317e-11 Final line search alpha, max atom move = 1 4.30317e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6139 | 0.6139 | 0.6139 | 0.0 | 82.19 Neigh | 0.040625 | 0.040625 | 0.040625 | 0.0 | 5.44 Comm | 0.020673 | 0.020673 | 0.020673 | 0.0 | 2.77 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.10 Other | | 0.07091 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459424 -384.73002 -384.73002 -129.0833 28.698735 -46.020577 -369.92805 -384.73002 0 459500 -384.73198 -384.73198 -10.583143 -22.706517 -7.2100468 -1.8328666 -384.73198 0 459600 -384.73203 -384.73203 -0.35064929 0.29263385 -0.52156765 -0.82301406 -384.73203 0 459700 -384.73203 -384.73203 -0.35036973 -0.41897639 -0.56144642 -0.070686392 -384.73203 0 459800 -384.73203 -384.73203 0.014000627 0.16145066 0.096004993 -0.21545378 -384.73203 0 459900 -384.73203 -384.73203 0.048493964 -0.039356793 0.15031147 0.034527219 -384.73203 0 460000 -384.73203 -384.73203 0.10574854 0.13575272 0.079950694 0.1015422 -384.73203 0 460100 -384.73203 -384.73203 0.12669182 0.098178769 0.1311733 0.15072339 -384.73203 0 460200 -384.73203 -384.73203 -0.0044389624 -0.0053723402 -0.0044748852 -0.0034696617 -384.73203 0 460282 -384.73203 -384.73203 -4.743325e-05 -6.1482496e-05 -3.6661921e-05 -4.4155334e-05 -384.73203 0 Loop time of 1.08675 on 1 procs for 858 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.730022198 -384.732026702 -384.732026702 Force two-norm initial, final = 0.465378 1.12761e-07 Force max component initial, final = 0.445202 7.39611e-08 Final line search alpha, max atom move = 1 7.39611e-08 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92202 | 0.92202 | 0.92202 | 0.0 | 84.84 Neigh | 0.040007 | 0.040007 | 0.040007 | 0.0 | 3.68 Comm | 0.027878 | 0.027878 | 0.027878 | 0.0 | 2.57 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.08 Other | | 0.09577 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460282 -384.76481 -384.76481 -103.44702 12.133464 -28.283408 -294.19112 -384.76481 0 460300 -384.76595 -384.76595 -105.35884 -101.46286 -135.50353 -79.110136 -384.76595 0 460400 -384.76608 -384.76608 -1.0701491 -0.47288385 -0.70459453 -2.0329688 -384.76608 0 460500 -384.76608 -384.76608 0.92716431 0.94638624 1.5660641 0.26904263 -384.76608 0 460600 -384.76608 -384.76608 0.85868293 1.1917325 1.2834871 0.10082924 -384.76608 0 460700 -384.76608 -384.76608 -0.0087982766 -0.014710202 -0.17484596 0.16316133 -384.76608 0 460800 -384.76608 -384.76608 -0.0014708554 -0.0030057815 0.0030303069 -0.0044370914 -384.76608 0 460900 -384.76608 -384.76608 0.0002496227 -2.5082632e-05 0.00032574754 0.00044820318 -384.76608 0 461000 -384.76608 -384.76608 3.4062034e-07 7.8536836e-07 -1.1765041e-07 3.5414307e-07 -384.76608 0 461100 -384.76608 -384.76608 6.8091891e-08 3.3982868e-08 9.5072245e-08 7.5220559e-08 -384.76608 0 461168 -384.76608 -384.76608 -9.3264736e-09 -1.807051e-08 -3.675105e-09 -6.2338057e-09 -384.76608 0 Loop time of 1.06956 on 1 procs for 886 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.764811354 -384.766081023 -384.766081023 Force two-norm initial, final = 0.368446 2.44177e-11 Force max component initial, final = 0.35398 2.17358e-11 Final line search alpha, max atom move = 1 2.17358e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90188 | 0.90188 | 0.90188 | 0.0 | 84.32 Neigh | 0.027064 | 0.027064 | 0.027064 | 0.0 | 2.53 Comm | 0.026633 | 0.026633 | 0.026633 | 0.0 | 2.49 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.08 Other | | 0.1129 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461168 -384.787 -384.787 -65.586173 -7.067819 -4.7491885 -184.94151 -384.787 0 461200 -384.78746 -384.78746 4.3021525 17.95978 8.4027992 -13.456121 -384.78746 0 461300 -384.7875 -384.7875 8.6201713 6.5271198 6.6276753 12.705719 -384.7875 0 461400 -384.78751 -384.78751 0.3816144 -1.7644089 1.6047251 1.304527 -384.78751 0 461500 -384.78751 -384.78751 0.9836164 1.1080875 1.4546575 0.38810417 -384.78751 0 461600 -384.78751 -384.78751 -0.053483035 0.081883697 -0.215802 -0.026530806 -384.78751 0 461700 -384.78751 -384.78751 -0.012760878 0.003639339 -0.04925456 0.0073325881 -384.78751 0 461800 -384.78751 -384.78751 -0.0001160235 -0.00014047778 -0.00047316331 0.0002655706 -384.78751 0 461900 -384.78751 -384.78751 -0.00049674058 -0.00049495441 -0.00051237307 -0.00048289426 -384.78751 0 461987 -384.78751 -384.78751 -1.3052886e-11 -4.2380676e-10 1.802262e-09 -1.4176139e-09 -384.78751 0 Loop time of 0.89719 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.786996327 -384.787507686 -384.787507686 Force two-norm initial, final = 0.23095 4.13551e-12 Force max component initial, final = 0.222491 2.16793e-12 Final line search alpha, max atom move = 1 2.16793e-12 Iterations, force evaluations = 819 1641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76495 | 0.76495 | 0.76495 | 0.0 | 85.26 Neigh | 0.027897 | 0.027897 | 0.027897 | 0.0 | 3.11 Comm | 0.025581 | 0.025581 | 0.025581 | 0.0 | 2.85 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.10 Other | | 0.07765 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461987 -384.79347 -384.79347 -19.116834 -27.528321 22.288505 -52.110688 -384.79347 0 462000 -384.79352 -384.79352 6.9187762 5.88704 16.144721 -1.2754323 -384.79352 0 462100 -384.79353 -384.79353 2.5014048 -0.93484907 6.127232 2.3118314 -384.79353 0 462200 -384.79353 -384.79353 0.17658107 0.33419967 0.85283903 -0.6572955 -384.79353 0 462300 -384.79353 -384.79353 0.080601139 -0.29490047 0.30510571 0.23159818 -384.79353 0 462400 -384.79353 -384.79353 -0.0066822898 -0.061642515 0.017853445 0.023742201 -384.79353 0 462500 -384.79353 -384.79353 0.024435237 0.0343817 0.014065939 0.024858073 -384.79353 0 462600 -384.79353 -384.79353 0.0016588138 0.0019502282 0.0035433226 -0.00051710945 -384.79353 0 462693 -384.79353 -384.79353 -6.2981207e-08 2.2075408e-06 -5.4538879e-06 3.0574035e-06 -384.79353 0 Loop time of 0.902734 on 1 procs for 706 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.793472968 -384.793534576 -384.793534576 Force two-norm initial, final = 0.0787441 6.71798e-08 Force max component initial, final = 0.0626848 1.47704e-08 Final line search alpha, max atom move = 0.5 7.38522e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78206 | 0.78206 | 0.78206 | 0.0 | 86.63 Neigh | 0.018613 | 0.018613 | 0.018613 | 0.0 | 2.06 Comm | 0.033802 | 0.033802 | 0.033802 | 0.0 | 3.74 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.08 Other | | 0.06737 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462693 -384.78408 -384.78408 27.963754 -48.375001 48.572988 83.693275 -384.78408 0 462700 -384.78417 -384.78417 -9.1768089 -14.405554 -7.2466003 -5.8782728 -384.78417 0 462800 -384.7842 -384.7842 -0.058366165 -0.1303114 0.24818845 -0.29297554 -384.7842 0 462900 -384.78421 -384.78421 -0.41538242 -0.37546477 -0.45543079 -0.41525169 -384.78421 0 463000 -384.78421 -384.78421 -0.012637063 -0.012310247 -0.014029646 -0.011571295 -384.78421 0 463100 -384.78421 -384.78421 7.5303008e-05 0.00035111671 0.00043953625 -0.00056474393 -384.78421 0 463200 -384.78421 -384.78421 -1.0404784e-08 -1.1251901e-08 -2.7825597e-08 7.8631458e-09 -384.78421 0 463234 -384.78421 -384.78421 1.4222322e-09 3.8289148e-09 3.0390389e-10 1.3387788e-10 -384.78421 0 Loop time of 0.597446 on 1 procs for 541 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 = -384.784081307 -384.784205498 -384.784205498 Force two-norm initial, final = 0.133557 7.38719e-12 Force max component initial, final = 0.100673 4.60654e-12 Final line search alpha, max atom move = 1 4.60654e-12 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51866 | 0.51866 | 0.51866 | 0.0 | 86.81 Neigh | 0.008822 | 0.008822 | 0.008822 | 0.0 | 1.48 Comm | 0.016338 | 0.016338 | 0.016338 | 0.0 | 2.73 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.09 Other | | 0.05295 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463234 -384.76121 -384.76121 69.44762 -68.001634 71.674563 204.66993 -384.76121 0 463300 -384.7618 -384.7618 -2.2444151 -8.9671308 -1.8410013 4.0748868 -384.7618 0 463400 -384.76181 -384.76181 -0.24946844 -0.67489512 0.18495147 -0.25846166 -384.76181 0 463500 -384.76181 -384.76181 -0.60176601 -0.68392214 -0.55135285 -0.57002305 -384.76181 0 463600 -384.76181 -384.76181 -0.10071905 1.2009622 0.49755007 -2.0006694 -384.76181 0 463700 -384.76181 -384.76181 -0.23727549 -0.90490684 0.06205887 0.1310215 -384.76181 0 463800 -384.76181 -384.76181 -0.11276842 -0.052073325 -0.32225183 0.036019898 -384.76181 0 463900 -384.76181 -384.76181 -0.06891018 -0.1169624 -0.017212001 -0.072556142 -384.76181 0 464000 -384.76181 -384.76181 -0.016731202 -0.026892025 -0.05742644 0.034124859 -384.76181 0 464100 -384.76181 -384.76181 6.9765876e-06 3.1115892e-05 -7.029766e-05 6.011153e-05 -384.76181 0 464200 -384.76181 -384.76181 2.3972371e-05 -4.4383141e-06 3.6150109e-05 4.0205319e-05 -384.76181 0 464300 -384.76181 -384.76181 -4.6957635e-08 -1.2186546e-08 -7.6117813e-08 -5.2568547e-08 -384.76181 0 464394 -384.76181 -384.76181 5.9529395e-10 1.9939787e-09 8.037097e-10 -1.0118066e-09 -384.76181 0 Loop time of 1.35387 on 1 procs for 1160 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 = -384.761209362 -384.761812439 -384.761812439 Force two-norm initial, final = 0.281675 3.35264e-12 Force max component initial, final = 0.246204 2.39938e-12 Final line search alpha, max atom move = 1 2.39938e-12 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1779 | 1.1779 | 1.1779 | 0.0 | 87.00 Neigh | 0.025337 | 0.025337 | 0.025337 | 0.0 | 1.87 Comm | 0.035626 | 0.035626 | 0.035626 | 0.0 | 2.63 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.02 Modify | 0.0012445 | 0.0012445 | 0.0012445 | 0.0 | 0.09 Other | | 0.1135 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464394 -384.72874 -384.72874 101.34245 -79.404573 87.141335 296.29059 -384.72874 0 464400 -384.72962 -384.72962 122.91986 142.10587 68.027375 158.62633 -384.72962 0 464500 -384.72994 -384.72994 -0.83173158 -0.0095434009 -0.6420634 -1.8435879 -384.72994 0 464600 -384.72995 -384.72995 -0.045335638 -0.4353362 0.16271687 0.13661241 -384.72995 0 464700 -384.72995 -384.72995 -0.017386848 -0.010810123 -0.062344352 0.020993932 -384.72995 0 464800 -384.72995 -384.72995 -0.0077128979 -0.017745498 -0.0029481699 -0.0024450259 -384.72995 0 464900 -384.72995 -384.72995 -0.00017453052 -0.00023619926 -0.00053270326 0.00024531096 -384.72995 0 465000 -384.72995 -384.72995 -4.7712141e-06 6.2129629e-05 -5.3409799e-05 -2.3033473e-05 -384.72995 0 465100 -384.72995 -384.72995 -1.413681e-08 -1.2123046e-08 -2.0358116e-08 -9.9292689e-09 -384.72995 0 465155 -384.72995 -384.72995 4.5874446e-09 4.0634935e-09 1.0976573e-08 -1.2777325e-09 -384.72995 0 Loop time of 0.939718 on 1 procs for 761 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.728740174 -384.729946901 -384.729946901 Force two-norm initial, final = 0.395694 1.67025e-11 Force max component initial, final = 0.356454 1.3206e-11 Final line search alpha, max atom move = 1 1.3206e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80886 | 0.80886 | 0.80886 | 0.0 | 86.07 Neigh | 0.029845 | 0.029845 | 0.029845 | 0.0 | 3.18 Comm | 0.024675 | 0.024675 | 0.024675 | 0.0 | 2.63 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.09 Other | | 0.0753 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465155 -384.691 -384.691 121.43148 -81.372221 94.017824 351.64884 -384.691 0 465200 -384.69258 -384.69258 -12.710454 -36.167376 -37.780817 35.81683 -384.69258 0 465300 -384.69265 -384.69265 -0.75189774 0.73344912 0.042399344 -3.0315417 -384.69265 0 465400 -384.69265 -384.69265 -0.047920988 0.082104863 -0.19717307 -0.028694756 -384.69265 0 465500 -384.69265 -384.69265 -0.29826366 -0.41227556 -0.29633766 -0.18617775 -384.69265 0 465600 -384.69265 -384.69265 -0.13335914 -0.11588224 -0.18473229 -0.099462882 -384.69265 0 465700 -384.69265 -384.69265 -0.0055653036 -0.023203174 -0.0054706046 0.011977868 -384.69265 0 465800 -384.69265 -384.69265 -6.4778226e-05 0.00019794904 -0.00021033516 -0.00018194855 -384.69265 0 465900 -384.69265 -384.69265 2.8696299e-08 -4.3988949e-06 4.663363e-06 -1.7837925e-07 -384.69265 0 465992 -384.69265 -384.69265 3.1608524e-09 3.8329903e-09 2.8757275e-09 2.7738394e-09 -384.69265 0 Loop time of 0.943724 on 1 procs for 837 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.690999535 -384.692651158 -384.692651158 Force two-norm initial, final = 0.46304 7.10467e-12 Force max component initial, final = 0.423116 4.61404e-12 Final line search alpha, max atom move = 1 4.61404e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79576 | 0.79576 | 0.79576 | 0.0 | 84.32 Neigh | 0.039423 | 0.039423 | 0.039423 | 0.0 | 4.18 Comm | 0.026955 | 0.026955 | 0.026955 | 0.0 | 2.86 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.10 Other | | 0.08048 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465992 -384.65218 -384.65218 128.42981 -79.332968 93.968577 370.65381 -384.65218 0 466000 -384.65351 -384.65351 -7.8306328 -16.302996 5.6058569 -12.794759 -384.65351 0 466100 -384.65397 -384.65397 8.1075581 12.534897 4.9865694 6.8012076 -384.65397 0 466200 -384.65397 -384.65397 -1.0781893 -1.3173582 -1.3362538 -0.58095611 -384.65397 0 466300 -384.65397 -384.65397 -0.31324997 -0.61612855 -0.15987571 -0.16374566 -384.65397 0 466400 -384.65397 -384.65397 0.18849579 0.35121446 0.21496691 -0.0006939993 -384.65397 0 466500 -384.65397 -384.65397 0.095524672 0.21126061 0.014543885 0.060769523 -384.65397 0 466600 -384.65397 -384.65397 0.010342449 0.014796666 0.013988218 0.0022424638 -384.65397 0 466700 -384.65397 -384.65397 0.00031226001 0.0098393403 -0.0050364563 -0.003866104 -384.65397 0 466800 -384.65397 -384.65397 8.6188818e-05 0.00060848732 -0.0013243343 0.00097441342 -384.65397 0 466900 -384.65397 -384.65397 1.1868532e-05 1.1582736e-05 1.2149013e-05 1.1873846e-05 -384.65397 0 467000 -384.65397 -384.65397 4.4294839e-08 2.7267726e-07 -2.693975e-08 -1.1285299e-07 -384.65397 0 467100 -384.65397 -384.65397 -2.6560636e-09 -2.7221477e-09 5.1780517e-09 -1.0424095e-08 -384.65397 0 467101 -384.65397 -384.65397 6.7117879e-09 5.6473673e-09 9.2150911e-09 5.2729052e-09 -384.65397 0 Loop time of 1.24729 on 1 procs for 1109 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.652176372 -384.65397498 -384.65397498 Force two-norm initial, final = 0.48481 1.55061e-11 Force max component initial, final = 0.446066 1.10913e-11 Final line search alpha, max atom move = 1 1.10913e-11 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0746 | 1.0746 | 1.0746 | 0.0 | 86.15 Neigh | 0.027032 | 0.027032 | 0.027032 | 0.0 | 2.17 Comm | 0.03453 | 0.03453 | 0.03453 | 0.0 | 2.77 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.02 Modify | 0.0012128 | 0.0012128 | 0.0012128 | 0.0 | 0.10 Other | | 0.1097 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467101 -384.61542 -384.61542 124.58375 -72.471521 87.734876 358.48789 -384.61542 0 467200 -384.61705 -384.61705 -20.846534 -36.21703 -4.2050285 -22.117542 -384.61705 0 467300 -384.61708 -384.61708 1.2695314 0.65734472 2.0277032 1.1235462 -384.61708 0 467400 -384.61708 -384.61708 -0.064870844 0.17546464 -0.1085855 -0.26149167 -384.61708 0 467500 -384.61708 -384.61708 0.000209334 0.0035116396 -0.0034706338 0.00058699614 -384.61708 0 467582 -384.61708 -384.61708 3.3293789e-07 1.9020474e-06 -1.1359418e-06 2.3270806e-07 -384.61708 0 Loop time of 0.823871 on 1 procs for 481 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.615416453 -384.617077383 -384.617077383 Force two-norm initial, final = 0.466871 1.97187e-08 Force max component initial, final = 0.431512 4.41391e-09 Final line search alpha, max atom move = 1 4.41391e-09 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68817 | 0.68817 | 0.68817 | 0.0 | 83.53 Neigh | 0.079865 | 0.079865 | 0.079865 | 0.0 | 9.69 Comm | 0.015368 | 0.015368 | 0.015368 | 0.0 | 1.87 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.06 Other | | 0.03994 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467582 -384.58291 -384.58291 112.33458 -62.29403 76.984906 322.31287 -384.58291 0 467600 -384.58412 -384.58412 -47.516093 -74.766795 -59.827217 -7.9542655 -384.58412 0 467700 -384.58425 -384.58425 -0.29396765 -0.45713058 -0.59468449 0.16991213 -384.58425 0 467800 -384.58425 -384.58425 -0.080083345 -0.25926297 0.0096965895 0.009316345 -384.58425 0 467900 -384.58425 -384.58425 -0.04858356 0.29429323 0.029464877 -0.46950879 -384.58425 0 468000 -384.58425 -384.58425 -0.0022109516 -0.0029774708 -0.011142142 0.0074867582 -384.58425 0 468100 -384.58425 -384.58425 -0.00010075421 -0.00021441311 1.9994203e-05 -0.00010784372 -384.58425 0 468200 -384.58425 -384.58425 -1.7669219e-06 -2.9116006e-06 -6.1111326e-07 -1.7780519e-06 -384.58425 0 468300 -384.58425 -384.58425 7.1507258e-07 5.8401546e-07 4.6508364e-07 1.0961186e-06 -384.58425 0 468400 -384.58425 -384.58425 2.0171428e-09 -5.2240212e-10 3.4042367e-09 3.1695938e-09 -384.58425 0 468448 -384.58425 -384.58425 -1.1970084e-09 -1.7492444e-09 1.759278e-10 -2.0177085e-09 -384.58425 0 Loop time of 1.04171 on 1 procs for 866 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.582914917 -384.584248762 -384.584248762 Force two-norm initial, final = 0.418485 3.66959e-12 Force max component initial, final = 0.388046 2.42893e-12 Final line search alpha, max atom move = 1 2.42893e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86314 | 0.86314 | 0.86314 | 0.0 | 82.86 Neigh | 0.025334 | 0.025334 | 0.025334 | 0.0 | 2.43 Comm | 0.038063 | 0.038063 | 0.038063 | 0.0 | 3.65 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.08 Other | | 0.1141 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468448 -384.5561 -384.5561 94.076201 -50.117814 63.217571 269.12885 -384.5561 0 468500 -384.557 -384.557 -16.169877 1.7089653 -25.909886 -24.308711 -384.557 0 468600 -384.55702 -384.55702 0.15179748 0.66007579 -1.070916 0.86623263 -384.55702 0 468700 -384.55702 -384.55702 0.076306092 0.10491725 0.11260106 0.011399965 -384.55702 0 468800 -384.55703 -384.55703 -0.00030420872 -0.0012206487 -0.0021372959 0.0024453185 -384.55703 0 468900 -384.55703 -384.55703 8.6714638e-07 4.1523186e-06 2.4916641e-06 -4.0425436e-06 -384.55703 0 469000 -384.55703 -384.55703 8.277776e-09 1.8226074e-09 9.9165749e-09 1.3094146e-08 -384.55703 0 469011 -384.55703 -384.55703 2.9372648e-08 3.4465435e-08 1.6974927e-08 3.6677582e-08 -384.55703 0 Loop time of 0.636043 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 = -384.556095601 -384.557025003 -384.557025003 Force two-norm initial, final = 0.348667 6.44355e-11 Force max component initial, final = 0.324076 4.4162e-11 Final line search alpha, max atom move = 1 4.4162e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53769 | 0.53769 | 0.53769 | 0.0 | 84.54 Neigh | 0.023993 | 0.023993 | 0.023993 | 0.0 | 3.77 Comm | 0.018182 | 0.018182 | 0.018182 | 0.0 | 2.86 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.10 Other | | 0.05539 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469011 -384.53583 -384.53583 71.83004 -36.930273 47.607266 204.81313 -384.53583 0 469100 -384.53636 -384.53636 2.7123135 2.5405618 2.5494604 3.0469184 -384.53636 0 469200 -384.53637 -384.53637 -0.88262737 -0.34142748 -1.5949363 -0.71151829 -384.53637 0 469300 -384.53637 -384.53637 -0.12598174 0.021026114 -0.20597666 -0.19299467 -384.53637 0 469400 -384.53637 -384.53637 -0.0456288 -0.037121443 -0.055247973 -0.044516985 -384.53637 0 469500 -384.53637 -384.53637 0.00011402154 0.00012295993 0.00019620808 2.2896621e-05 -384.53637 0 469600 -384.53637 -384.53637 1.088738e-05 7.2313993e-06 1.4209181e-05 1.1221558e-05 -384.53637 0 469700 -384.53637 -384.53637 2.9802695e-06 3.6423399e-07 2.9030766e-06 5.6734979e-06 -384.53637 0 469800 -384.53637 -384.53637 -5.8245938e-09 2.5056775e-08 -8.0799462e-09 -3.445061e-08 -384.53637 0 469844 -384.53637 -384.53637 -1.4860567e-08 -1.995693e-08 -1.2516285e-08 -1.2108486e-08 -384.53637 0 Loop time of 1.19117 on 1 procs for 833 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.535827669 -384.536369233 -384.536369233 Force two-norm initial, final = 0.264938 3.20381e-11 Force max component initial, final = 0.246669 2.40405e-11 Final line search alpha, max atom move = 1 2.40405e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0231 | 1.0231 | 1.0231 | 0.0 | 85.89 Neigh | 0.025297 | 0.025297 | 0.025297 | 0.0 | 2.12 Comm | 0.025937 | 0.025937 | 0.025937 | 0.0 | 2.18 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.08 Other | | 0.1157 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469844 -384.5223 -384.5223 48.432767 -22.013881 31.387274 135.92491 -384.5223 0 469900 -384.52253 -384.52253 3.6977501 2.8233436 7.503591 0.76631575 -384.52253 0 470000 -384.52254 -384.52254 -0.10603057 -0.31473401 -0.43010186 0.42674415 -384.52254 0 470100 -384.52254 -384.52254 -0.2470491 -0.14149089 -0.46235319 -0.13730322 -384.52254 0 470200 -384.52254 -384.52254 -0.042530383 -0.28010587 -0.35364786 0.50616259 -384.52254 0 470300 -384.52254 -384.52254 -0.006492363 -0.00861727 -0.0095813632 -0.0012784557 -384.52254 0 470400 -384.52254 -384.52254 -0.00053818444 -0.00031048117 -0.0001460701 -0.001158002 -384.52254 0 470500 -384.52254 -384.52254 -0.0022680512 -0.0029104817 -0.0020810556 -0.0018126163 -384.52254 0 470600 -384.52254 -384.52254 -2.2462771e-07 -1.6699383e-05 -2.0425827e-05 3.6451326e-05 -384.52254 0 470700 -384.52254 -384.52254 -1.5115685e-08 -1.1077182e-08 -3.5548641e-09 -3.071501e-08 -384.52254 0 470778 -384.52254 -384.52254 -2.5171674e-08 -3.1498233e-08 -2.574189e-08 -1.8274899e-08 -384.52254 0 Loop time of 1.03482 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 = -384.522300065 -384.522539208 -384.522539208 Force two-norm initial, final = 0.175225 5.44042e-11 Force max component initial, final = 0.163723 3.79453e-11 Final line search alpha, max atom move = 1 3.79453e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89403 | 0.89403 | 0.89403 | 0.0 | 86.39 Neigh | 0.01938 | 0.01938 | 0.01938 | 0.0 | 1.87 Comm | 0.028617 | 0.028617 | 0.028617 | 0.0 | 2.77 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.10 Other | | 0.09161 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470778 -384.51629 -384.51629 21.743832 -9.7935607 13.70159 61.323467 -384.51629 0 470800 -384.51634 -384.51634 -0.5152912 0.085953615 -0.61010506 -1.0217222 -384.51634 0 470900 -384.51635 -384.51635 -0.24662982 -0.049798312 -0.31081101 -0.37928014 -384.51635 0 471000 -384.51635 -384.51635 -0.34186822 -0.49396368 -0.13023701 -0.40140396 -384.51635 0 471100 -384.51635 -384.51635 -0.072908714 0.004601892 -0.099079067 -0.12424897 -384.51635 0 471200 -384.51635 -384.51635 0.023377841 0.033665456 0.016703903 0.019764164 -384.51635 0 471300 -384.51635 -384.51635 0.00041188232 0.00058551936 0.0002586415 0.0003914861 -384.51635 0 471400 -384.51635 -384.51635 1.2656497e-06 3.0701464e-05 -1.8956617e-05 -7.9478981e-06 -384.51635 0 471407 -384.51635 -384.51635 -9.0284639e-06 -8.7971443e-06 -1.0061351e-05 -8.2268968e-06 -384.51635 0 Loop time of 0.662315 on 1 procs for 629 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.516291861 -384.516345864 -384.516345864 Force two-norm initial, final = 0.0791048 1.91178e-08 Force max component initial, final = 0.0738711 1.21204e-08 Final line search alpha, max atom move = 1 1.21204e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5779 | 0.5779 | 0.5779 | 0.0 | 87.25 Neigh | 0.0062859 | 0.0062859 | 0.0062859 | 0.0 | 0.95 Comm | 0.01827 | 0.01827 | 0.01827 | 0.0 | 2.76 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.10 Other | | 0.05905 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 471407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471407 -384.51777 -384.51777 -4.6871496 3.8531697 -2.7763349 -15.138283 -384.51777 0 471500 -384.51778 -384.51778 0.17427258 0.15823168 0.15172293 0.21286313 -384.51778 0 471600 -384.51778 -384.51778 0.40499121 0.40864425 0.56705407 0.23927531 -384.51778 0 471700 -384.51778 -384.51778 0.059564371 0.031016997 0.050379699 0.097296418 -384.51778 0 471800 -384.51778 -384.51778 0.0095456333 0.02619722 -0.022393931 0.02483361 -384.51778 0 471900 -384.51778 -384.51778 0.00071183439 0.0011583104 0.00046641365 0.00051077916 -384.51778 0 472000 -384.51778 -384.51778 8.4368616e-05 8.7571861e-05 0.00013951247 2.6021514e-05 -384.51778 0 472100 -384.51778 -384.51778 1.3778462e-06 4.1544045e-06 -3.6382248e-07 3.4295659e-07 -384.51778 0 472200 -384.51778 -384.51778 -1.6352011e-07 -2.0048138e-07 -1.6298591e-07 -1.2709303e-07 -384.51778 0 472300 -384.51778 -384.51778 -2.3217505e-09 -5.6767626e-10 -2.8217415e-09 -3.5758337e-09 -384.51778 0 472347 -384.51778 -384.51778 5.7535535e-09 7.8919695e-09 3.0328515e-09 6.3358397e-09 -384.51778 0 Loop time of 0.987923 on 1 procs for 940 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.517767997 -384.517776429 -384.517776429 Force two-norm initial, final = 0.0206291 1.29824e-11 Force max component initial, final = 0.0182365 9.50699e-12 Final line search alpha, max atom move = 1 9.50699e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86946 | 0.86946 | 0.86946 | 0.0 | 88.01 Neigh | 0.0028179 | 0.0028179 | 0.0028179 | 0.0 | 0.29 Comm | 0.026747 | 0.026747 | 0.026747 | 0.0 | 2.71 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.10 Other | | 0.08772 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 472347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472347 -384.52681 -384.52681 -31.060921 15.396434 -20.174373 -88.404825 -384.52681 0 472400 -384.52691 -384.52691 -0.79954214 0.7904243 0.28314718 -3.4721979 -384.52691 0 472500 -384.52692 -384.52692 0.15792242 -1.3567129 1.1754267 0.65505348 -384.52692 0 472600 -384.52692 -384.52692 -0.0054231875 0.097261363 -0.077059675 -0.03647125 -384.52692 0 472700 -384.52692 -384.52692 0.00014875535 0.0014941 -0.00076409372 -0.00028374025 -384.52692 0 472800 -384.52692 -384.52692 -7.4143686e-08 -6.0207163e-08 2.5841143e-07 -4.2063532e-07 -384.52692 0 472859 -384.52692 -384.52692 3.5100129e-09 7.8451711e-09 6.7130716e-09 -4.0282039e-09 -384.52692 0 Loop time of 0.558679 on 1 procs for 512 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.526807831 -384.52691616 -384.52691616 Force two-norm initial, final = 0.114218 1.62277e-11 Force max component initial, final = 0.106497 9.44981e-12 Final line search alpha, max atom move = 1 9.44981e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47832 | 0.47832 | 0.47832 | 0.0 | 85.62 Neigh | 0.014992 | 0.014992 | 0.014992 | 0.0 | 2.68 Comm | 0.015806 | 0.015806 | 0.015806 | 0.0 | 2.83 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.10 Other | | 0.04891 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 472859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472859 -384.54304 -384.54304 -55.31399 27.855994 -36.157639 -157.64033 -384.54304 0 472900 -384.54335 -384.54335 -2.3442591 12.614687 -11.14802 -8.4994444 -384.54335 0 473000 -384.54338 -384.54338 -0.078019437 -0.32802464 -0.014360334 0.10832666 -384.54338 0 473100 -384.54338 -384.54338 -0.20094916 0.080630868 -0.68285318 -0.00062517353 -384.54338 0 473200 -384.54338 -384.54338 -0.056638164 -0.12907996 0.004636176 -0.045470702 -384.54338 0 473300 -384.54338 -384.54338 0.0018291741 0.0042712929 0.0046624628 -0.0034462333 -384.54338 0 473400 -384.54338 -384.54338 8.1622885e-05 0.0027168558 -0.0019748874 -0.00049709979 -384.54338 0 473500 -384.54338 -384.54338 9.5479206e-05 2.9548795e-05 -2.0015307e-07 0.00025708898 -384.54338 0 473552 -384.54338 -384.54338 1.3111767e-05 2.3609722e-05 1.7576238e-05 -1.8506602e-06 -384.54338 0 Loop time of 0.721368 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 = -384.543038365 -384.5433757 -384.5433757 Force two-norm initial, final = 0.203622 4.07015e-08 Force max component initial, final = 0.189891 2.8435e-08 Final line search alpha, max atom move = 1 2.8435e-08 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62095 | 0.62095 | 0.62095 | 0.0 | 86.08 Neigh | 0.016052 | 0.016052 | 0.016052 | 0.0 | 2.23 Comm | 0.020315 | 0.020315 | 0.020315 | 0.0 | 2.82 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.10 Other | | 0.06318 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473552 -384.56576 -384.56576 -76.065106 41.61098 -51.140535 -218.66576 -384.56576 0 473600 -384.56639 -384.56639 -7.1985373 -16.076243 -19.888346 14.368978 -384.56639 0 473700 -384.56642 -384.56642 1.0636303 0.69226387 1.4565595 1.0420676 -384.56642 0 473800 -384.56642 -384.56642 0.45212482 0.67580734 0.47878514 0.20178198 -384.56642 0 473900 -384.56642 -384.56642 0.10323258 -0.001325351 0.23481726 0.076205846 -384.56642 0 474000 -384.56642 -384.56642 -0.016889747 -0.017773243 -0.015595099 -0.0173009 -384.56642 0 474100 -384.56642 -384.56642 0.0005627019 0.0023206546 0.0011833235 -0.0018158725 -384.56642 0 474200 -384.56642 -384.56642 -2.8532962e-07 -1.4697978e-06 -3.5042642e-06 4.1180732e-06 -384.56642 0 474225 -384.56642 -384.56642 -1.1250437e-05 -1.2208987e-05 -6.9522989e-06 -1.4590025e-05 -384.56642 0 Loop time of 0.76116 on 1 procs for 673 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.565764983 -384.566424371 -384.566424371 Force two-norm initial, final = 0.283411 2.53173e-08 Force max component initial, final = 0.263374 1.75744e-08 Final line search alpha, max atom move = 1 1.75744e-08 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64213 | 0.64213 | 0.64213 | 0.0 | 84.36 Neigh | 0.028332 | 0.028332 | 0.028332 | 0.0 | 3.72 Comm | 0.022156 | 0.022156 | 0.022156 | 0.0 | 2.91 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.10 Other | | 0.06758 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474225 -384.59503 -384.59503 -96.429285 50.482655 -64.518342 -275.25217 -384.59503 0 474300 -384.5964 -384.5964 -3.3135852 -14.909169 7.8388032 -2.8703901 -384.5964 0 474400 -384.59642 -384.59642 0.32904867 0.10208729 0.20007738 0.68498133 -384.59642 0 474500 -384.59642 -384.59642 0.24443979 0.17112918 0.035083632 0.52710656 -384.59642 0 474600 -384.59642 -384.59642 0.45749835 0.025878397 0.34962226 0.99699438 -384.59642 0 474700 -384.59642 -384.59642 0.0246025 0.0090479221 0.058022932 0.0067366466 -384.59642 0 474800 -384.59642 -384.59642 0.019409246 0.034399717 0.0064531737 0.017374847 -384.59642 0 474900 -384.59642 -384.59642 0.026718437 0.020439979 0.042292763 0.017422568 -384.59642 0 475000 -384.59642 -384.59642 4.311308e-06 0.00010477169 -5.5626159e-05 -3.6211611e-05 -384.59642 0 475100 -384.59642 -384.59642 7.9440659e-08 1.4812803e-07 6.3254142e-09 8.3868535e-08 -384.59642 0 475200 -384.59642 -384.59642 1.0968627e-09 5.7580567e-10 -1.5825125e-09 4.2972949e-09 -384.59642 0 475222 -384.59642 -384.59642 1.1997338e-09 -1.7912906e-09 2.44356e-09 2.9469321e-09 -384.59642 0 Loop time of 1.06564 on 1 procs for 997 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.595026081 -384.596420339 -384.596420339 Force two-norm initial, final = 0.356291 5.16696e-12 Force max component initial, final = 0.331485 3.54933e-12 Final line search alpha, max atom move = 1 3.54933e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91134 | 0.91134 | 0.91134 | 0.0 | 85.52 Neigh | 0.028826 | 0.028826 | 0.028826 | 0.0 | 2.71 Comm | 0.030584 | 0.030584 | 0.030584 | 0.0 | 2.87 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.10 Other | | 0.09361 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475222 -384.62945 -384.62945 -109.61885 61.953738 -75.877886 -314.9324 -384.62945 0 475300 -384.63118 -384.63118 -5.1343886 -6.2421096 -7.2062758 -1.9547804 -384.63118 0 475400 -384.6312 -384.6312 -0.53973418 -0.95002237 0.34655995 -1.0157401 -384.6312 0 475500 -384.6312 -384.6312 -0.28940346 -0.13089953 -0.46805902 -0.26925182 -384.6312 0 475600 -384.6312 -384.6312 -0.067355254 -0.11920423 -0.032889859 -0.049971671 -384.6312 0 475700 -384.6312 -384.6312 -0.0075821236 -0.023466499 -0.006219632 0.00693976 -384.6312 0 475800 -384.6312 -384.6312 -0.00011890453 -0.00012383365 -0.00012209318 -0.00011078676 -384.6312 0 475900 -384.6312 -384.6312 -1.818066e-07 6.7450391e-08 -4.0716263e-07 -2.0570758e-07 -384.6312 0 476000 -384.6312 -384.6312 -1.4815204e-09 -2.3400348e-09 6.7977188e-10 -2.7842982e-09 -384.6312 0 476014 -384.6312 -384.6312 2.0488933e-08 9.3860631e-09 3.7232571e-08 1.4848164e-08 -384.6312 0 Loop time of 1.30866 on 1 procs for 792 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.629451483 -384.63119882 -384.63119882 Force two-norm initial, final = 0.409289 4.98922e-11 Force max component initial, final = 0.379205 4.48252e-11 Final line search alpha, max atom move = 1 4.48252e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1586 | 1.1586 | 1.1586 | 0.0 | 88.53 Neigh | 0.025259 | 0.025259 | 0.025259 | 0.0 | 1.93 Comm | 0.02359 | 0.02359 | 0.02359 | 0.0 | 1.80 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.06 Other | | 0.1003 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476014 -384.66759 -384.66759 -119.12822 67.642665 -84.001161 -341.02617 -384.66759 0 476100 -384.66923 -384.66923 10.1825 4.7191114 14.503788 11.324602 -384.66923 0 476200 -384.66924 -384.66924 -1.0231589 -1.2206199 0.10100007 -1.9498569 -384.66924 0 476300 -384.66924 -384.66924 -1.741125 -0.39966884 -1.2707002 -3.553006 -384.66924 0 476400 -384.66925 -384.66925 1.3463999 -1.6113429 3.9088486 1.7416941 -384.66925 0 476500 -384.66925 -384.66925 0.93468011 0.42126421 2.5822984 -0.19952223 -384.66925 0 476600 -384.66925 -384.66925 0.42249379 0.57733919 0.78822346 -0.098081276 -384.66925 0 476700 -384.66925 -384.66925 0.2445746 0.34724164 0.40380559 -0.017323437 -384.66925 0 476800 -384.66925 -384.66925 1.8271955e-05 7.1538744e-07 0.00014697744 -9.2876964e-05 -384.66925 0 476900 -384.66925 -384.66925 2.4594502e-05 -0.00010873534 0.00012590109 5.6617752e-05 -384.66925 0 477000 -384.66925 -384.66925 9.7411729e-08 1.2022948e-07 8.8899129e-08 8.3106582e-08 -384.66925 0 477083 -384.66925 -384.66925 9.9482961e-10 -4.4309229e-09 1.97312e-09 5.4422917e-09 -384.66925 0 Loop time of 1.44071 on 1 procs for 1069 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.667593422 -384.669249927 -384.669249927 Force two-norm initial, final = 0.443829 9.93903e-12 Force max component initial, final = 0.410545 6.55266e-12 Final line search alpha, max atom move = 1 6.55266e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2407 | 1.2407 | 1.2407 | 0.0 | 86.12 Neigh | 0.03647 | 0.03647 | 0.03647 | 0.0 | 2.53 Comm | 0.033272 | 0.033272 | 0.033272 | 0.0 | 2.31 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0012128 | 0.0012128 | 0.0012128 | 0.0 | 0.08 Other | | 0.1288 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477083 -384.70621 -384.70621 -118.85908 72.317344 -87.642836 -341.25176 -384.70621 0 477100 -384.70754 -384.70754 65.824986 89.965087 63.07524 44.434632 -384.70754 0 477200 -384.70787 -384.70787 0.5522671 -0.060365136 0.48245677 1.2347097 -384.70787 0 477300 -384.70789 -384.70789 0.080727123 -0.15622308 0.32001681 0.078387634 -384.70789 0 477400 -384.70789 -384.70789 -0.13948942 -0.12265166 -0.36814011 0.072323506 -384.70789 0 477500 -384.70789 -384.70789 0.18885597 0.17998012 0.169866 0.21672178 -384.70789 0 477600 -384.70789 -384.70789 0.0019011614 0.0011583606 0.0015087827 0.0030363408 -384.70789 0 477700 -384.70789 -384.70789 -0.00022285005 -0.00016501771 0.0015139633 -0.0020174958 -384.70789 0 477778 -384.70789 -384.70789 0.00061690977 0.0019476157 -0.0016977874 0.001600901 -384.70789 0 Loop time of 0.805901 on 1 procs for 695 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 = -384.706208884 -384.707894235 -384.707894235 Force two-norm initial, final = 0.446358 3.70729e-06 Force max component initial, final = 0.410733 2.34311e-06 Final line search alpha, max atom move = 1 2.34311e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68704 | 0.68704 | 0.68704 | 0.0 | 85.25 Neigh | 0.029689 | 0.029689 | 0.029689 | 0.0 | 3.68 Comm | 0.02201 | 0.02201 | 0.02201 | 0.0 | 2.73 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.09 Other | | 0.06627 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477778 -384.74219 -384.74219 -108.31603 72.78972 -85.559228 -312.1786 -384.74219 0 477800 -384.74344 -384.74344 -101.01499 -76.303385 -136.43739 -90.304194 -384.74344 0 477900 -384.74362 -384.74362 -0.65174584 -1.513168 -2.5076394 2.0655699 -384.74362 0 478000 -384.74363 -384.74363 0.0061411921 0.041999218 0.1472051 -0.17078074 -384.74363 0 478100 -384.74363 -384.74363 0.011874314 0.0013330869 0.0055985426 0.028691314 -384.74363 0 478200 -384.74363 -384.74363 0.00014101716 -0.00094272742 0.0008652891 0.00050048981 -384.74363 0 478300 -384.74363 -384.74363 2.3381558e-09 -1.0169038e-08 -3.9009147e-08 5.6192653e-08 -384.74363 0 478347 -384.74363 -384.74363 -5.9158548e-09 -2.4226074e-10 -7.4883644e-09 -1.0016939e-08 -384.74363 0 Loop time of 0.698395 on 1 procs for 569 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.742194758 -384.743627256 -384.743627256 Force two-norm initial, final = 0.411728 1.6179e-11 Force max component initial, final = 0.375666 1.2056e-11 Final line search alpha, max atom move = 1 1.2056e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58309 | 0.58309 | 0.58309 | 0.0 | 83.49 Neigh | 0.037257 | 0.037257 | 0.037257 | 0.0 | 5.33 Comm | 0.019811 | 0.019811 | 0.019811 | 0.0 | 2.84 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.09 Other | | 0.05751 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478347 -384.77106 -384.77106 -84.784578 70.856746 -76.277918 -248.93256 -384.77106 0 478400 -384.77194 -384.77194 27.303529 36.748596 11.462425 33.699567 -384.77194 0 478500 -384.77199 -384.77199 -3.8439421 -4.8151795 -5.1977571 -1.5188896 -384.77199 0 478600 -384.77199 -384.77199 -0.15757668 -0.36923748 -0.019333046 -0.084159505 -384.77199 0 478700 -384.77199 -384.77199 0.87628833 1.1679179 0.76018019 0.70076686 -384.77199 0 478800 -384.77199 -384.77199 -0.037785446 0.0084112808 -0.051406922 -0.070360698 -384.77199 0 478900 -384.77199 -384.77199 -0.058188747 -0.053808799 -0.015395053 -0.10536239 -384.77199 0 479000 -384.77199 -384.77199 -0.30867648 -0.25588993 -0.33985239 -0.33028714 -384.77199 0 479100 -384.77199 -384.77199 -0.034824164 -0.044404018 -0.034573488 -0.025494988 -384.77199 0 479200 -384.77199 -384.77199 0.0045630821 0.010693101 0.0047474478 -0.0017513021 -384.77199 0 479300 -384.77199 -384.77199 0.0017984359 0.0015625366 0.0021818319 0.0016509391 -384.77199 0 479400 -384.77199 -384.77199 1.6137135e-05 1.6392354e-05 1.5058097e-05 1.6960955e-05 -384.77199 0 479465 -384.77199 -384.77199 2.7505387e-07 2.7549373e-07 2.8808092e-07 2.6158697e-07 -384.77199 0 Loop time of 1.12464 on 1 procs for 1118 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 = -384.771058911 -384.771987043 -384.771987043 Force two-norm initial, final = 0.334661 6.54574e-10 Force max component initial, final = 0.299506 3.46599e-10 Final line search alpha, max atom move = 1 3.46599e-10 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96785 | 0.96785 | 0.96785 | 0.0 | 86.06 Neigh | 0.02731 | 0.02731 | 0.02731 | 0.0 | 2.43 Comm | 0.031567 | 0.031567 | 0.031567 | 0.0 | 2.81 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.10 Other | | 0.09657 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479465 -384.78945 -384.78945 -53.550236 54.263474 -60.21683 -154.69735 -384.78945 0 479500 -384.78979 -384.78979 -5.3276971 -19.777761 4.9809782 -1.186309 -384.78979 0 479600 -384.78982 -384.78982 -0.22630325 -0.24703674 -0.45705798 0.025184954 -384.78982 0 479700 -384.78982 -384.78982 0.093360671 0.071434277 0.075536615 0.13311112 -384.78982 0 479800 -384.78982 -384.78982 0.0030740537 0.0013485911 0.0016084141 0.0062651559 -384.78982 0 479900 -384.78982 -384.78982 0.00019620648 0.00018673627 0.00019880087 0.00020308229 -384.78982 0 480000 -384.78982 -384.78982 5.8648079e-08 4.0573833e-08 -4.4835504e-09 1.3985395e-07 -384.78982 0 480021 -384.78982 -384.78982 2.5717788e-09 5.8141343e-09 -1.0914245e-09 2.9926266e-09 -384.78982 0 Loop time of 0.628344 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789453094 -384.789822403 -384.789822403 Force two-norm initial, final = 0.21628 9.57321e-12 Force max component initial, final = 0.186101 6.99258e-12 Final line search alpha, max atom move = 1 6.99258e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53354 | 0.53354 | 0.53354 | 0.0 | 84.91 Neigh | 0.019527 | 0.019527 | 0.019527 | 0.0 | 3.11 Comm | 0.018467 | 0.018467 | 0.018467 | 0.0 | 2.94 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.10 Other | | 0.05607 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480021 -384.79328 -384.79328 -10.310717 37.315892 -37.890892 -30.357152 -384.79328 0 480100 -384.79332 -384.79332 0.48412034 1.796988 -0.29247469 -0.052152265 -384.79332 0 480200 -384.79332 -384.79332 0.30319298 0.45983571 0.11321407 0.33652917 -384.79332 0 480300 -384.79332 -384.79332 0.28601679 0.52347015 0.035106124 0.29947409 -384.79332 0 480400 -384.79332 -384.79332 -0.012644021 -0.13086972 -0.053167023 0.14610468 -384.79332 0 480500 -384.79332 -384.79332 -0.045174466 -0.019853791 -0.095242302 -0.020427305 -384.79332 0 480600 -384.79332 -384.79332 -0.086004952 -0.0064084988 -0.2003975 -0.051208861 -384.79332 0 480700 -384.79332 -384.79332 -0.050943102 -0.0655319 -0.032087197 -0.05521021 -384.79332 0 480800 -384.79332 -384.79332 0.0010704286 0.0010220584 0.00132792 0.0008613075 -384.79332 0 480900 -384.79332 -384.79332 5.3760553e-05 4.1584689e-05 6.1243752e-05 5.8453219e-05 -384.79332 0 480972 -384.79332 -384.79332 1.8156211e-07 4.9418791e-07 -1.2591241e-06 1.3096225e-06 -384.79332 0 Loop time of 1.13359 on 1 procs for 951 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.793282348 -384.79332069 -384.79332069 Force two-norm initial, final = 0.0753686 3.35811e-09 Force max component initial, final = 0.0455791 1.57538e-09 Final line search alpha, max atom move = 1 1.57538e-09 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0096 | 1.0096 | 1.0096 | 0.0 | 89.06 Neigh | 0.0083678 | 0.0083678 | 0.0083678 | 0.0 | 0.74 Comm | 0.031197 | 0.031197 | 0.031197 | 0.0 | 2.75 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.09 Other | | 0.0833 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480972 -384.78046 -384.78046 40.048638 18.552838 -10.263062 111.85614 -384.78046 0 481000 -384.78064 -384.78064 -2.3001034 -5.4779988 -0.87757263 -0.54473874 -384.78064 0 481100 -384.78065 -384.78065 0.013601179 -0.013703617 -0.040459158 0.09496631 -384.78065 0 481200 -384.78065 -384.78065 -0.015767992 0.013821598 -0.024162189 -0.036963384 -384.78065 0 481300 -384.78065 -384.78065 -0.0064369581 -0.0045204474 -0.0079170679 -0.0068733589 -384.78065 0 481400 -384.78065 -384.78065 5.9485824e-06 3.7188738e-05 4.1714426e-05 -6.1057416e-05 -384.78065 0 481500 -384.78065 -384.78065 1.3120632e-08 3.4218563e-07 -2.7784687e-07 -2.4976865e-08 -384.78065 0 481594 -384.78065 -384.78065 -1.4932864e-09 -2.2341289e-08 -4.5522535e-09 2.2413684e-08 -384.78065 0 Loop time of 0.631024 on 1 procs for 622 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 = -384.780456669 -384.780649828 -384.780649828 Force two-norm initial, final = 0.142238 4.61634e-11 Force max component initial, final = 0.13455 2.69595e-11 Final line search alpha, max atom move = 1 2.69595e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54403 | 0.54403 | 0.54403 | 0.0 | 86.21 Neigh | 0.011714 | 0.011714 | 0.011714 | 0.0 | 1.86 Comm | 0.018683 | 0.018683 | 0.018683 | 0.0 | 2.96 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.10 Other | | 0.05581 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 481594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481594 -384.75282 -384.75282 85.877973 -3.6955225 16.427948 244.90149 -384.75282 0 481600 -384.75342 -384.75342 -94.182025 -94.656859 -117.24086 -70.648356 -384.75342 0 481700 -384.75364 -384.75364 4.4323733 4.4772699 -0.076122641 8.8959726 -384.75364 0 481800 -384.75365 -384.75365 -0.014504138 0.13703178 0.074470108 -0.2550143 -384.75365 0 481900 -384.75365 -384.75365 0.077822698 -0.14237492 -0.058282685 0.4341257 -384.75365 0 482000 -384.75365 -384.75365 0.0060150826 -0.024368676 0.0099256296 0.032488294 -384.75365 0 482100 -384.75365 -384.75365 0.02585131 0.023462143 0.033074201 0.021017586 -384.75365 0 482158 -384.75365 -384.75365 0.090017483 0.07131094 0.12397185 0.074769664 -384.75365 0 Loop time of 0.544224 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 = -384.752817597 -384.753645634 -384.753645634 Force two-norm initial, final = 0.306063 0.000197445 Force max component initial, final = 0.294606 0.000149151 Final line search alpha, max atom move = 1 0.000149151 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46386 | 0.46386 | 0.46386 | 0.0 | 85.23 Neigh | 0.018826 | 0.018826 | 0.018826 | 0.0 | 3.46 Comm | 0.015425 | 0.015425 | 0.015425 | 0.0 | 2.83 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.11 Other | | 0.0454 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482158 -384.71414 -384.71414 122.41329 -23.871746 38.429709 352.6819 -384.71414 0 482200 -384.71571 -384.71571 -3.2042649 -1.4903197 -12.052046 3.9295713 -384.71571 0 482300 -384.71581 -384.71581 1.4578871 1.5283587 1.0484733 1.7968293 -384.71581 0 482400 -384.71581 -384.71581 0.20225841 0.049986885 0.15157822 0.40521014 -384.71581 0 482500 -384.71581 -384.71581 0.3235141 0.28046225 0.49341746 0.19666258 -384.71581 0 482600 -384.71581 -384.71581 0.087515163 0.10619802 0.11227583 0.044071639 -384.71581 0 482660 -384.71581 -384.71581 0.10148866 0.13599565 0.12700167 0.041468658 -384.71581 0 Loop time of 0.497497 on 1 procs for 502 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 = -384.714140719 -384.715810158 -384.715810158 Force two-norm initial, final = 0.442994 0.000232288 Force max component initial, final = 0.424314 0.000163679 Final line search alpha, max atom move = 1 0.000163679 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41269 | 0.41269 | 0.41269 | 0.0 | 82.95 Neigh | 0.028052 | 0.028052 | 0.028052 | 0.0 | 5.64 Comm | 0.014659 | 0.014659 | 0.014659 | 0.0 | 2.95 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.09 Other | | 0.04154 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482660 -384.66864 -384.66864 148.12401 -38.558272 55.428621 427.50167 -384.66864 0 482700 -384.67087 -384.67087 -5.824909 -23.729708 -39.273255 45.528236 -384.67087 0 482800 -384.67102 -384.67102 -1.9860771 -3.4118617 2.5638718 -5.1102413 -384.67102 0 482900 -384.67102 -384.67102 1.0335599 0.66172253 1.4614231 0.97753409 -384.67102 0 483000 -384.67102 -384.67102 -0.087991803 -0.25219432 0.149712 -0.16149309 -384.67102 0 483078 -384.67102 -384.67102 -0.0038919126 -0.0043831287 -0.0045009121 -0.0027916969 -384.67102 0 Loop time of 0.421409 on 1 procs for 418 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 = -384.668638208 -384.671023958 -384.671023958 Force two-norm initial, final = 0.538765 8.98326e-06 Force max component initial, final = 0.514423 5.41704e-06 Final line search alpha, max atom move = 1 5.41704e-06 Iterations, force evaluations = 418 835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34673 | 0.34673 | 0.34673 | 0.0 | 82.28 Neigh | 0.027827 | 0.027827 | 0.027827 | 0.0 | 6.60 Comm | 0.012635 | 0.012635 | 0.012635 | 0.0 | 3.00 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.09 Other | | 0.03377 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 67 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483078 -384.62148 -384.62148 157.55153 -52.603809 64.279076 460.97933 -384.62148 0 483100 -384.62389 -384.62389 -49.434926 -83.95985 3.4811136 -67.826043 -384.62389 0 483123 -384.62409 -384.62409 -0.82079582 -1.8491009 -50.019788 49.406502 -384.62409 0 Loop time of 0.0850291 on 1 procs for 45 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 = -384.621482899 -384.624092135 -384.624092135 Force two-norm initial, final = 0.582765 0.0852651 Force max component initial, final = 0.554834 0.0602105 Final line search alpha, max atom move = 1.26712e-06 7.62939e-08 Iterations, force evaluations = 45 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059915 | 0.059915 | 0.059915 | 0.0 | 70.46 Neigh | 0.015742 | 0.015742 | 0.015742 | 0.0 | 18.51 Comm | 0.0030463 | 0.0030463 | 0.0030463 | 0.0 | 3.58 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.13 Other | | 0.006197 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 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 : 483123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483123 -384.60144 -384.60144 73.91694 28.281607 -66.60679 260.076 -384.60144 0 483200 -384.60212 -384.60212 -1.8963611 1.3462941 -5.7938485 -1.2415289 -384.60212 0 483300 -384.60215 -384.60215 3.0677938 3.8423949 2.7615266 2.59946 -384.60215 0 483400 -384.60215 -384.60215 -0.01303495 -0.034839195 -0.3944206 0.39015495 -384.60215 0 483500 -384.60215 -384.60215 -0.050307975 0.45300876 -0.46699784 -0.13693484 -384.60215 0 483600 -384.60215 -384.60215 -0.011666901 0.17382054 -0.089239474 -0.11958177 -384.60215 0 483700 -384.60215 -384.60215 0.069939003 0.1072805 0.027569311 0.074967194 -384.60215 0 483773 -384.60215 -384.60215 -0.0039344628 -0.0025529419 -0.0055289838 -0.0037214626 -384.60215 0 Loop time of 0.636679 on 1 procs for 650 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 = -384.601439436 -384.602148918 -384.602148918 Force two-norm initial, final = 0.33068 1.03957e-05 Force max component initial, final = 0.313106 6.65817e-06 Final line search alpha, max atom move = 1 6.65817e-06 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53402 | 0.53402 | 0.53402 | 0.0 | 83.88 Neigh | 0.031419 | 0.031419 | 0.031419 | 0.0 | 4.93 Comm | 0.018505 | 0.018505 | 0.018505 | 0.0 | 2.91 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.09 Other | | 0.05202 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 71 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483773 -384.55145 -384.55145 166.04042 -47.902447 61.728706 484.295 -384.55145 0 483800 -384.55414 -384.55414 10.851265 -10.337072 27.005673 15.885194 -384.55414 0 483900 -384.55437 -384.55437 1.830153 0.76963478 3.2519176 1.4689067 -384.55437 0 484000 -384.55438 -384.55438 0.66967663 0.29279211 0.69261182 1.023626 -384.55438 0 484100 -384.55438 -384.55438 0.40808875 0.6442164 0.45480744 0.12524243 -384.55438 0 484200 -384.55438 -384.55438 0.16895636 -0.16982601 0.11590349 0.5607916 -384.55438 0 484300 -384.55438 -384.55438 0.1338374 0.14881889 0.087454821 0.16523849 -384.55438 0 484400 -384.55438 -384.55438 0.037776329 0.04494369 -0.014266664 0.082651959 -384.55438 0 484500 -384.55438 -384.55438 -0.092636162 0.14666669 -0.067746825 -0.35682835 -384.55438 0 484600 -384.55438 -384.55438 -0.0010225187 0.0010401517 0.0020775514 -0.0061852591 -384.55438 0 484700 -384.55438 -384.55438 4.7051049e-05 -0.00021528637 0.00047512551 -0.00011868599 -384.55438 0 484800 -384.55438 -384.55438 5.900362e-05 0.00010550401 0.0001408708 -6.9363944e-05 -384.55438 0 484900 -384.55438 -384.55438 3.2201991e-09 -5.5327769e-08 5.0183049e-08 1.4805317e-08 -384.55438 0 484926 -384.55438 -384.55438 -5.2380445e-09 -9.7356866e-09 -9.2429971e-10 -5.0541472e-09 -384.55438 0 Loop time of 1.15187 on 1 procs for 1153 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 = -384.551450018 -384.554383292 -384.554383292 Force two-norm initial, final = 0.61002 1.91294e-11 Force max component initial, final = 0.583114 1.1728e-11 Final line search alpha, max atom move = 1 1.1728e-11 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98938 | 0.98938 | 0.98938 | 0.0 | 85.89 Neigh | 0.031559 | 0.031559 | 0.031559 | 0.0 | 2.74 Comm | 0.032232 | 0.032232 | 0.032232 | 0.0 | 2.80 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.02 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.09 Other | | 0.09739 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 71 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484926 -384.5081 -384.5081 154.81784 -45.94254 60.20279 450.19328 -384.5081 0 484993 -384.51053 -384.51053 26.74086 31.075927 -18.086004 67.232657 -384.51053 0 Loop time of 0.147317 on 1 procs for 67 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.508103194 -384.510529103 -384.510529103 Force two-norm initial, final = 0.567417 0.0919673 Force max component initial, final = 0.542205 0.0809647 Final line search alpha, max atom move = 9.42311e-07 7.62939e-08 Iterations, force evaluations = 67 252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10679 | 0.10679 | 0.10679 | 0.0 | 72.49 Neigh | 0.025089 | 0.025089 | 0.025089 | 0.0 | 17.03 Comm | 0.0050044 | 0.0050044 | 0.0050044 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.08 Other | | 0.01031 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484993 -384.46986 -384.46986 165.39581 -10.110564 37.321779 468.97621 -384.46986 0 485000 -384.47136 -384.47136 -56.195804 -30.29651 -82.589654 -55.701249 -384.47136 0 485100 -384.47222 -384.47222 6.9554642 10.582411 3.3813336 6.9026476 -384.47222 0 485200 -384.47223 -384.47223 0.68831618 0.77801993 0.75276734 0.53416128 -384.47223 0 485300 -384.47223 -384.47223 0.06019624 0.15788478 0.019604886 0.0030990534 -384.47223 0 485400 -384.47223 -384.47223 0.011388682 0.092874106 0.024228164 -0.082936222 -384.47223 0 485500 -384.47223 -384.47223 -0.0034237968 -0.0019275109 0.0018506546 -0.010194534 -384.47223 0 485600 -384.47223 -384.47223 -0.0014061815 -0.0016585809 -0.0015173457 -0.001042618 -384.47223 0 485700 -384.47223 -384.47223 -2.6062522e-07 -5.8573926e-06 -1.8912905e-05 2.3988421e-05 -384.47223 0 485770 -384.47223 -384.47223 1.7131459e-08 1.2578513e-07 -6.2468831e-08 -1.1921918e-08 -384.47223 0 Loop time of 0.837473 on 1 procs for 777 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 = -384.469860234 -384.472233505 -384.472233505 Force two-norm initial, final = 0.580565 2.34498e-10 Force max component initial, final = 0.564956 1.51588e-10 Final line search alpha, max atom move = 0.5 7.5794e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70313 | 0.70313 | 0.70313 | 0.0 | 83.96 Neigh | 0.038231 | 0.038231 | 0.038231 | 0.0 | 4.57 Comm | 0.024281 | 0.024281 | 0.024281 | 0.0 | 2.90 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.09 Other | | 0.07086 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19491 ave 19491 max 19491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19491 Ave neighs/atom = 168.026 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485770 -384.4391 -384.4391 115.27584 -34.425903 47.003056 333.25038 -384.4391 0 485800 -384.44036 -384.44036 15.660587 0.49184943 27.033071 19.456841 -384.44036 0 485900 -384.44047 -384.44047 0.26660528 0.28191268 0.21838475 0.29951841 -384.44047 0 486000 -384.44047 -384.44047 0.57184968 0.31748752 0.8792402 0.51882131 -384.44047 0 486100 -384.44047 -384.44047 0.0966187 -0.035297 0.28128289 0.043870211 -384.44047 0 486200 -384.44047 -384.44047 0.0060398783 0.022458533 0.039864103 -0.044203001 -384.44047 0 486300 -384.44047 -384.44047 0.011503897 0.015088999 -0.022330793 0.041753485 -384.44047 0 486400 -384.44047 -384.44047 0.0020537928 -0.027642751 0.017441989 0.01636214 -384.44047 0 486500 -384.44047 -384.44047 1.9338885e-05 -0.00076027323 -0.00057632182 0.0013946117 -384.44047 0 486573 -384.44047 -384.44047 2.3088972e-05 1.6127104e-05 2.9934689e-05 2.3205124e-05 -384.44047 0 Loop time of 0.822163 on 1 procs for 803 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 = -384.439099882 -384.440469575 -384.440469575 Force two-norm initial, final = 0.4201 4.96537e-08 Force max component initial, final = 0.401567 3.6078e-08 Final line search alpha, max atom move = 1 3.6078e-08 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70254 | 0.70254 | 0.70254 | 0.0 | 85.45 Neigh | 0.026978 | 0.026978 | 0.026978 | 0.0 | 3.28 Comm | 0.023278 | 0.023278 | 0.023278 | 0.0 | 2.83 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.09 Other | | 0.06845 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 59 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486573 -384.41499 -384.41499 90.043948 -26.853547 37.206867 259.77853 -384.41499 0 486600 -384.41576 -384.41576 -27.662089 -21.317211 -44.286349 -17.382707 -384.41576 0 486700 -384.41583 -384.41583 -0.12019646 0.040821926 0.038441943 -0.43985323 -384.41583 0 486800 -384.41583 -384.41583 -1.8160105 -1.717372 -2.7478689 -0.98279064 -384.41583 0 486900 -384.41583 -384.41583 -0.084162584 -0.11966165 -0.065375421 -0.06745068 -384.41583 0 487000 -384.41583 -384.41583 -0.00018862375 -0.002580933 0.00099509031 0.0010199714 -384.41583 0 487100 -384.41583 -384.41583 -1.1795882e-09 7.0293116e-09 -1.5166533e-08 4.5984569e-09 -384.41583 0 487158 -384.41583 -384.41583 7.1959175e-08 1.4679607e-07 8.1715662e-08 -1.2634208e-08 -384.41583 0 Loop time of 0.579067 on 1 procs for 585 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 = -384.414992519 -384.415830302 -384.415830302 Force two-norm initial, final = 0.327516 2.03429e-10 Force max component initial, final = 0.3131 1.76972e-10 Final line search alpha, max atom move = 1 1.76972e-10 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48912 | 0.48912 | 0.48912 | 0.0 | 84.47 Neigh | 0.026199 | 0.026199 | 0.026199 | 0.0 | 4.52 Comm | 0.016511 | 0.016511 | 0.016511 | 0.0 | 2.85 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.10 Other | | 0.04654 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 59 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487158 -384.39832 -384.39832 62.619344 -19.843565 25.866793 181.8348 -384.39832 0 487200 -384.39871 -384.39871 2.3400547 0.10097772 5.1355909 1.7835956 -384.39871 0 487300 -384.39873 -384.39873 1.3516177 -0.99315166 2.8839987 2.164006 -384.39873 0 487400 -384.39873 -384.39873 1.0672275 1.5520133 2.3017548 -0.65208545 -384.39873 0 487500 -384.39873 -384.39873 0.77841393 1.8878971 0.2783656 0.16897907 -384.39873 0 487600 -384.39874 -384.39874 0.0076079468 -0.041237696 -0.049246187 0.11330772 -384.39874 0 487700 -384.39874 -384.39874 8.2998677e-05 -0.0017288383 0.002154236 -0.00017640172 -384.39874 0 487709 -384.39874 -384.39874 -0.0013879581 -0.0011535983 -0.0011934634 -0.0018168126 -384.39874 0 Loop time of 0.569679 on 1 procs for 551 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 = -384.398318759 -384.398735052 -384.398735052 Force two-norm initial, final = 0.22935 3.50099e-06 Force max component initial, final = 0.219195 2.19001e-06 Final line search alpha, max atom move = 1 2.19001e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48786 | 0.48786 | 0.48786 | 0.0 | 85.64 Neigh | 0.017798 | 0.017798 | 0.017798 | 0.0 | 3.12 Comm | 0.016001 | 0.016001 | 0.016001 | 0.0 | 2.81 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.10 Other | | 0.04735 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487709 -384.38872 -384.38872 36.290185 -10.215807 14.685466 104.4009 -384.38872 0 487800 -384.38886 -384.38886 2.0717543 1.4870741 5.8400359 -1.1118472 -384.38886 0 487900 -384.38886 -384.38886 -0.0078447047 0.0021247901 -0.061788419 0.036129515 -384.38886 0 488000 -384.38886 -384.38886 -0.00071006518 -0.0019883881 -0.0027377254 0.002595918 -384.38886 0 488100 -384.38886 -384.38886 0.00047280892 -0.00093726552 0.0019769213 0.00037877094 -384.38886 0 488200 -384.38886 -384.38886 -8.6657669e-07 -1.7172603e-06 -9.8070355e-07 9.823383e-08 -384.38886 0 488300 -384.38886 -384.38886 -2.6743662e-09 -2.8847068e-10 -2.3484672e-09 -5.3861607e-09 -384.38886 0 488305 -384.38886 -384.38886 -7.7095974e-10 -4.684805e-09 -1.2642513e-09 3.6361771e-09 -384.38886 0 Loop time of 0.586924 on 1 procs for 596 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 = -384.388717509 -384.388856717 -384.388856717 Force two-norm initial, final = 0.13149 1.53851e-11 Force max component initial, final = 0.125866 5.6486e-12 Final line search alpha, max atom move = 1 5.6486e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50547 | 0.50547 | 0.50547 | 0.0 | 86.12 Neigh | 0.014752 | 0.014752 | 0.014752 | 0.0 | 2.51 Comm | 0.016328 | 0.016328 | 0.016328 | 0.0 | 2.78 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.10 Other | | 0.04966 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 488305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488305 -384.38636 -384.38636 9.2550645 -0.76633711 3.6299098 24.901621 -384.38636 0 488400 -384.38637 -384.38637 1.1268055 2.3392581 1.0518113 -0.010653019 -384.38637 0 488500 -384.38637 -384.38637 0.26829028 0.29178472 0.039301868 0.47378427 -384.38637 0 488600 -384.38637 -384.38637 0.32847299 -0.043224993 0.42366291 0.60498105 -384.38637 0 488700 -384.38638 -384.38638 0.1123775 0.085839592 0.11330022 0.1379927 -384.38638 0 488800 -384.38638 -384.38638 -0.003986546 -0.036092367 -0.11313874 0.13727147 -384.38638 0 488900 -384.38638 -384.38638 -0.0010450385 -0.0040320517 -0.0018836082 0.0027805445 -384.38638 0 489000 -384.38638 -384.38638 -0.0012439419 0.0085993283 -0.00082555864 -0.011505595 -384.38638 0 489100 -384.38638 -384.38638 -0.00033025296 -1.4532069e-05 1.8791703e-05 -0.00099501852 -384.38638 0 489200 -384.38638 -384.38638 2.0659009e-08 6.3356173e-08 2.5008799e-07 -2.5146713e-07 -384.38638 0 489300 -384.38638 -384.38638 -1.5813461e-07 -1.2478567e-07 -1.8400093e-07 -1.6561724e-07 -384.38638 0 489344 -384.38638 -384.38638 2.0009936e-09 2.8463311e-09 4.8930345e-10 2.6673464e-09 -384.38638 0 Loop time of 1.10057 on 1 procs for 1039 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.386360732 -384.386375025 -384.386375025 Force two-norm initial, final = 0.0318984 6.73271e-12 Force max component initial, final = 0.0300237 3.43188e-12 Final line search alpha, max atom move = 1 3.43188e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96324 | 0.96324 | 0.96324 | 0.0 | 87.52 Neigh | 0.0047607 | 0.0047607 | 0.0047607 | 0.0 | 0.43 Comm | 0.027988 | 0.027988 | 0.027988 | 0.0 | 2.54 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.10 Other | | 0.1033 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489344 -384.39171 -384.39171 -19.347645 5.8883565 -8.0920555 -55.839235 -384.39171 0 489400 -384.39175 -384.39175 -1.4595541 -1.6577234 -2.4170478 -0.30389109 -384.39175 0 489500 -384.39176 -384.39176 -1.2788688 -1.7533606 -0.93929018 -1.1439557 -384.39176 0 489600 -384.39176 -384.39176 -0.86233933 -0.89887145 -1.0524185 -0.63572802 -384.39176 0 489700 -384.39176 -384.39176 0.48886447 0.46471752 0.52826899 0.47360688 -384.39176 0 489791 -384.39176 -384.39176 0.016841208 -0.011486228 0.060831455 0.0011783978 -384.39176 0 Loop time of 0.435603 on 1 procs for 447 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.391710947 -384.391756885 -384.391756885 Force two-norm initial, final = 0.0706681 8.42285e-05 Force max component initial, final = 0.0673261 7.33428e-05 Final line search alpha, max atom move = 1 7.33428e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38054 | 0.38054 | 0.38054 | 0.0 | 87.36 Neigh | 0.0060751 | 0.0060751 | 0.0060751 | 0.0 | 1.39 Comm | 0.011895 | 0.011895 | 0.011895 | 0.0 | 2.73 Output | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.02 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.10 Other | | 0.0366 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 489791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489791 -384.40376 -384.40376 -43.214792 17.721003 -18.115515 -129.24986 -384.40376 0 489800 -384.40392 -384.40392 -50.08953 -61.014183 -37.349981 -51.904426 -384.40392 0 489824 -384.40429 -384.40429 1.0360222 9.9923231 -12.274851 5.3905944 -384.40429 0 Loop time of 0.055933 on 1 procs for 33 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 = -384.40375752 -384.404294025 -384.404294025 Force two-norm initial, final = 0.163599 0.0217894 Force max component initial, final = 0.155832 0.0147978 Final line search alpha, max atom move = 2.15294e-05 3.18588e-07 Iterations, force evaluations = 33 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042461 | 0.042461 | 0.042461 | 0.0 | 75.91 Neigh | 0.0073969 | 0.0073969 | 0.0073969 | 0.0 | 13.22 Comm | 0.0018876 | 0.0018876 | 0.0018876 | 0.0 | 3.37 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.08 Other | | 0.004126 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489824 -384.42412 -384.42412 -70.496081 31.468465 -43.040239 -199.91647 -384.42412 0 489900 -384.42471 -384.42471 -7.8287755 -15.32248 -19.29184 11.127994 -384.42471 0 490000 -384.42473 -384.42473 -0.033655634 -0.33287429 0.27143765 -0.039530262 -384.42473 0 490100 -384.42473 -384.42473 0.064794373 0.28707217 -0.14733503 0.054645973 -384.42473 0 490200 -384.42473 -384.42473 0.048857353 0.024955185 0.083709295 0.037907581 -384.42473 0 490300 -384.42473 -384.42473 0.00020054318 0.0020062993 -0.00071363066 -0.00069103911 -384.42473 0 490400 -384.42473 -384.42473 1.1604185e-05 1.3972798e-05 1.0409162e-05 1.0430594e-05 -384.42473 0 490500 -384.42473 -384.42473 6.4025298e-06 2.2109076e-05 6.2467998e-06 -9.1482866e-06 -384.42473 0 490600 -384.42473 -384.42473 -4.6378962e-10 2.516497e-08 2.1601187e-08 -4.8157527e-08 -384.42473 0 490664 -384.42473 -384.42473 1.7798738e-08 3.1043084e-08 1.3114701e-08 9.2384297e-09 -384.42473 0 Loop time of 0.8423 on 1 procs for 840 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 = -384.42412164 -384.424729014 -384.424729014 Force two-norm initial, final = 0.256088 4.2894e-11 Force max component initial, final = 0.241011 3.74157e-11 Final line search alpha, max atom move = 1 3.74157e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72404 | 0.72404 | 0.72404 | 0.0 | 85.96 Neigh | 0.023987 | 0.023987 | 0.023987 | 0.0 | 2.85 Comm | 0.023269 | 0.023269 | 0.023269 | 0.0 | 2.76 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.09 Other | | 0.07005 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490664 -384.45147 -384.45147 -95.565269 27.892751 -40.358439 -274.23012 -384.45147 0 490700 -384.45237 -384.45237 35.571114 18.619828 58.200526 29.892988 -384.45237 0 490800 -384.45247 -384.45247 -0.27954799 -1.0705485 0.56134241 -0.32943794 -384.45247 0 490900 -384.45247 -384.45247 0.20075779 0.29885644 0.17013639 0.13328054 -384.45247 0 491000 -384.45247 -384.45247 -0.020059452 0.077433776 -0.046434498 -0.091177633 -384.45247 0 491100 -384.45247 -384.45247 0.22689564 0.31351937 0.25966719 0.10750035 -384.45247 0 491200 -384.45247 -384.45247 0.1752964 0.15545457 0.32171151 0.048723131 -384.45247 0 491300 -384.45247 -384.45247 0.010047175 -0.032194376 -0.0025363758 0.064872278 -384.45247 0 491400 -384.45247 -384.45247 -0.00036760663 -0.01189961 0.010233317 0.00056347291 -384.45247 0 491496 -384.45247 -384.45247 -1.4653487e-05 -0.00070398614 0.00053201635 0.00012800933 -384.45247 0 Loop time of 0.937023 on 1 procs for 832 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 = -384.451467081 -384.452474496 -384.452474496 Force two-norm initial, final = 0.345754 1.25785e-06 Force max component initial, final = 0.330553 8.48333e-07 Final line search alpha, max atom move = 1 8.48333e-07 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79287 | 0.79287 | 0.79287 | 0.0 | 84.62 Neigh | 0.038815 | 0.038815 | 0.038815 | 0.0 | 4.14 Comm | 0.026011 | 0.026011 | 0.026011 | 0.0 | 2.78 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.09 Other | | 0.07827 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491496 -384.48566 -384.48566 -117.11912 32.266141 -47.530925 -336.09257 -384.48566 0 491500 -384.48593 -384.48593 -302.60746 -500.12261 -258.8956 -148.80417 -384.48593 0 491600 -384.48717 -384.48717 -2.2837342 -1.2673044 -0.37839817 -5.2055 -384.48717 0 491700 -384.48719 -384.48719 -2.1179746 -0.59801567 -4.7394034 -1.0165046 -384.48719 0 491800 -384.48719 -384.48719 -0.065800876 -0.11564013 -0.071380204 -0.010382296 -384.48719 0 491900 -384.48719 -384.48719 0.0004646121 0.024101361 0.011791981 -0.034499506 -384.48719 0 492000 -384.48719 -384.48719 -8.9407052e-05 -0.00010186711 -3.9606282e-05 -0.00012674776 -384.48719 0 492100 -384.48719 -384.48719 -7.2057793e-05 -8.1459088e-05 -6.9132515e-05 -6.5581776e-05 -384.48719 0 492200 -384.48719 -384.48719 3.1822892e-08 5.9870835e-07 -9.737795e-07 4.7053982e-07 -384.48719 0 492217 -384.48719 -384.48719 2.2793349e-07 5.7067472e-07 -3.6208093e-08 1.4933383e-07 -384.48719 0 Loop time of 0.794517 on 1 procs for 721 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 = -384.485656179 -384.487189492 -384.487189492 Force two-norm initial, final = 0.423282 7.38107e-10 Force max component initial, final = 0.405045 6.8751e-10 Final line search alpha, max atom move = 1 6.8751e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66131 | 0.66131 | 0.66131 | 0.0 | 83.23 Neigh | 0.044103 | 0.044103 | 0.044103 | 0.0 | 5.55 Comm | 0.023155 | 0.023155 | 0.023155 | 0.0 | 2.91 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.09 Other | | 0.06505 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492217 -384.52609 -384.52609 -135.19308 36.181488 -53.678985 -388.08175 -384.52609 0 492300 -384.52814 -384.52814 12.427302 -1.6372673 11.159156 27.760018 -384.52814 0 492400 -384.52817 -384.52817 4.5673188 3.111676 6.9205812 3.669699 -384.52817 0 492500 -384.52817 -384.52817 -0.01660623 0.26807047 -0.043586217 -0.27430295 -384.52817 0 492600 -384.52817 -384.52817 0.0003682911 -0.0042910578 0.0013603651 0.0040355659 -384.52817 0 492645 -384.52817 -384.52817 -8.2641971e-05 -8.9012699e-05 -8.2462013e-05 -7.64512e-05 -384.52817 0 Loop time of 0.463058 on 1 procs for 428 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 = -384.526092137 -384.528168706 -384.528168706 Force two-norm initial, final = 0.48859 1.88195e-07 Force max component initial, final = 0.467594 1.07205e-07 Final line search alpha, max atom move = 1 1.07205e-07 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36931 | 0.36931 | 0.36931 | 0.0 | 79.75 Neigh | 0.042243 | 0.042243 | 0.042243 | 0.0 | 9.12 Comm | 0.014587 | 0.014587 | 0.014587 | 0.0 | 3.15 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.09 Other | | 0.03642 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 93 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492645 -384.5717 -384.5717 -148.58934 37.847287 -57.060859 -426.55446 -384.5717 0 492700 -384.57413 -384.57413 -14.639339 -22.644301 -11.026656 -10.247061 -384.57413 0 492800 -384.57425 -384.57425 1.3655417 2.1469973 2.8910293 -0.94140136 -384.57425 0 492900 -384.57425 -384.57425 0.46458812 -0.60664723 1.1856571 0.8147545 -384.57425 0 493000 -384.57425 -384.57425 0.03470617 0.28323762 0.39583468 -0.57495379 -384.57425 0 493100 -384.57425 -384.57425 0.050685848 0.056828208 0.082061592 0.013167745 -384.57425 0 493200 -384.57425 -384.57425 -0.0002352386 -6.3293647e-05 -9.5321111e-05 -0.00054710105 -384.57425 0 493300 -384.57425 -384.57425 4.6836309e-06 -2.4361489e-05 -0.00013123651 0.0001696489 -384.57425 0 493400 -384.57425 -384.57425 -5.1812351e-08 -6.25401e-09 -1.0945355e-07 -3.972949e-08 -384.57425 0 493496 -384.57425 -384.57425 -3.6681175e-09 -2.4017255e-08 -7.0576367e-09 2.0070539e-08 -384.57425 0 Loop time of 0.853005 on 1 procs for 851 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 = -384.571698293 -384.574247641 -384.574247641 Force two-norm initial, final = 0.536718 3.89141e-11 Force max component initial, final = 0.513817 2.8917e-11 Final line search alpha, max atom move = 1 2.8917e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72342 | 0.72342 | 0.72342 | 0.0 | 84.81 Neigh | 0.033078 | 0.033078 | 0.033078 | 0.0 | 3.88 Comm | 0.024405 | 0.024405 | 0.024405 | 0.0 | 2.86 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.09 Other | | 0.07115 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493496 -384.6204 -384.6204 -154.29564 39.332014 -56.265301 -445.95364 -384.6204 0 493500 -384.62091 -384.62091 -421.13679 -694.61248 -376.21161 -192.58628 -384.62091 0 493600 -384.62322 -384.62322 -5.5157555 -8.9484399 -1.3397213 -6.2591053 -384.62322 0 493700 -384.62323 -384.62323 0.41073482 0.73093131 0.17802725 0.32324591 -384.62323 0 493800 -384.62323 -384.62323 0.54082346 0.50608045 0.67244928 0.44394067 -384.62323 0 493900 -384.62323 -384.62323 -0.25152778 -0.33923749 -0.15491271 -0.26043316 -384.62323 0 494000 -384.62323 -384.62323 -0.19535204 -0.29292891 -0.024520922 -0.2686063 -384.62323 0 494100 -384.62323 -384.62323 -0.10391477 -0.1861559 0.04592047 -0.17150887 -384.62323 0 494200 -384.62323 -384.62323 0.081049541 0.037895206 -0.042585083 0.2478385 -384.62323 0 494300 -384.62323 -384.62323 -0.0006014078 0.00077920972 -0.0015766758 -0.0010067573 -384.62323 0 494400 -384.62323 -384.62323 -0.0011590047 -0.0018478704 -0.00041555285 -0.0012135909 -384.62323 0 494500 -384.62323 -384.62323 -3.3924774e-05 -1.0173047e-05 -8.1787776e-05 -9.8135002e-06 -384.62323 0 494600 -384.62323 -384.62323 -4.3346991e-06 -5.4410883e-06 -3.8331238e-06 -3.7298851e-06 -384.62323 0 494688 -384.62323 -384.62323 1.9575213e-09 7.8522543e-10 -4.8861015e-10 5.5759487e-09 -384.62323 0 Loop time of 1.21269 on 1 procs for 1192 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 = -384.620403338 -384.623234201 -384.623234201 Force two-norm initial, final = 0.560836 6.84787e-12 Force max component initial, final = 0.537036 6.71598e-12 Final line search alpha, max atom move = 1 6.71598e-12 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0423 | 1.0423 | 1.0423 | 0.0 | 85.95 Neigh | 0.033554 | 0.033554 | 0.033554 | 0.0 | 2.77 Comm | 0.034104 | 0.034104 | 0.034104 | 0.0 | 2.81 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.09 Other | | 0.1013 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494688 -384.67025 -384.67025 -154.30888 30.51288 -51.485983 -441.95354 -384.67025 0 494700 -384.67234 -384.67234 206.89866 141.81007 370.46251 108.42339 -384.67234 0 494800 -384.67306 -384.67306 -0.83620364 -1.8461255 -0.30901787 -0.35346757 -384.67306 0 494900 -384.67307 -384.67307 0.16212619 0.17493458 0.15085783 0.16058617 -384.67307 0 495000 -384.67307 -384.67307 0.020747841 0.02208342 0.1285681 -0.088407995 -384.67307 0 495100 -384.67307 -384.67307 2.0718512e-05 0.0008121622 0.00042170634 -0.001171713 -384.67307 0 495200 -384.67307 -384.67307 -2.994414e-07 -1.1467264e-06 9.2408954e-08 1.5599324e-07 -384.67307 0 495245 -384.67307 -384.67307 -1.0958878e-06 -6.5213547e-07 -1.664586e-06 -9.70942e-07 -384.67307 0 Loop time of 0.589596 on 1 procs for 557 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.670246101 -384.673066984 -384.673066984 Force two-norm initial, final = 0.554734 2.47833e-09 Force max component initial, final = 0.532071 2.00355e-09 Final line search alpha, max atom move = 1 2.00355e-09 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48102 | 0.48102 | 0.48102 | 0.0 | 81.58 Neigh | 0.032752 | 0.032752 | 0.032752 | 0.0 | 5.55 Comm | 0.016442 | 0.016442 | 0.016442 | 0.0 | 2.79 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.09 Other | | 0.05877 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495245 -384.71727 -384.71727 -142.36323 20.378965 -40.279152 -407.18951 -384.71727 0 495300 -384.7196 -384.7196 -5.2915453 1.9132142 -54.866722 37.078872 -384.7196 0 495400 -384.7197 -384.7197 -1.1132049 -0.05265026 -1.2760337 -2.0109307 -384.7197 0 495500 -384.7197 -384.7197 -0.13048387 -0.16773281 -0.25565079 0.031932001 -384.7197 0 495600 -384.7197 -384.7197 0.023306643 0.031491669 0.02264195 0.015786309 -384.7197 0 495700 -384.7197 -384.7197 0.052826509 0.015494394 0.072560155 0.070424979 -384.7197 0 495717 -384.7197 -384.7197 -0.011329884 -0.011746081 -0.013795035 -0.0084485361 -384.7197 0 Loop time of 0.497975 on 1 procs for 472 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 = -384.717274158 -384.719697408 -384.719697408 Force two-norm initial, final = 0.509975 2.6262e-05 Force max component initial, final = 0.490087 1.66e-05 Final line search alpha, max atom move = 1 1.66e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41739 | 0.41739 | 0.41739 | 0.0 | 83.82 Neigh | 0.024423 | 0.024423 | 0.024423 | 0.0 | 4.90 Comm | 0.01429 | 0.01429 | 0.01429 | 0.0 | 2.87 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.09 Other | | 0.04131 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495717 -384.75748 -384.75748 -120.02686 3.211308 -22.646274 -340.64563 -384.75748 0 495800 -384.75915 -384.75915 -5.1671923 -2.2315214 -7.1453733 -6.1246823 -384.75915 0 495900 -384.75918 -384.75918 -0.10556141 -0.12141989 -0.25322569 0.057961332 -384.75918 0 496000 -384.75918 -384.75918 0.51824114 0.32002247 0.61402231 0.62067862 -384.75918 0 496100 -384.75918 -384.75918 0.0033251541 0.0032732061 0.0033539777 0.0033482785 -384.75918 0 496200 -384.75918 -384.75918 -1.0358492e-07 -5.1244785e-07 2.9153361e-07 -8.9840526e-08 -384.75918 0 496269 -384.75918 -384.75918 -2.2523047e-09 -1.2975383e-09 -1.8577191e-09 -3.6016566e-09 -384.75918 0 Loop time of 0.658713 on 1 procs for 552 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.757484844 -384.759184572 -384.759184572 Force two-norm initial, final = 0.425259 6.5071e-12 Force max component initial, final = 0.409899 4.33464e-12 Final line search alpha, max atom move = 1 4.33464e-12 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55162 | 0.55162 | 0.55162 | 0.0 | 83.74 Neigh | 0.034767 | 0.034767 | 0.034767 | 0.0 | 5.28 Comm | 0.026706 | 0.026706 | 0.026706 | 0.0 | 4.05 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.07 Other | | 0.04503 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496269 -384.78603 -384.78603 -84.319697 -14.711688 0.90836384 -239.15577 -384.78603 0 496300 -384.78681 -384.78681 -8.1942837 -13.147982 0.27741146 -11.71228 -384.78681 0 496400 -384.78687 -384.78687 2.1298598 2.2566723 5.191828 -1.058921 -384.78687 0 496500 -384.78687 -384.78687 0.56716778 0.73391571 0.086573025 0.8810146 -384.78687 0 496600 -384.78687 -384.78687 0.10633286 0.13253323 0.12732836 0.059136983 -384.78687 0 496700 -384.78687 -384.78687 0.00025086718 -0.0034526715 -0.003036749 0.007242022 -384.78687 0 496796 -384.78687 -384.78687 1.2484633e-05 -2.6123224e-05 -4.6989922e-05 0.00011056704 -384.78687 0 Loop time of 0.560895 on 1 procs for 527 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 = -384.786025733 -384.786871862 -384.786871862 Force two-norm initial, final = 0.298708 1.51267e-07 Force max component initial, final = 0.287722 1.33038e-07 Final line search alpha, max atom move = 1 1.33038e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46531 | 0.46531 | 0.46531 | 0.0 | 82.96 Neigh | 0.033063 | 0.033063 | 0.033063 | 0.0 | 5.89 Comm | 0.016569 | 0.016569 | 0.016569 | 0.0 | 2.95 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.10 Other | | 0.0453 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496796 -384.79978 -384.79978 -40.909302 -39.29479 28.245767 -111.67888 -384.79978 0 496800 -384.79981 -384.79981 -90.677531 -39.254958 -162.94645 -69.831191 -384.79981 0 496900 -384.79998 -384.79998 -3.2472349 -3.1029471 -2.5967183 -4.0420392 -384.79998 0 497000 -384.79998 -384.79998 3.7137559 6.0268293 -0.47162817 5.5860666 -384.79998 0 497100 -384.79998 -384.79998 0.005057037 -0.052304678 0.048109106 0.019366684 -384.79998 0 497200 -384.79998 -384.79998 -0.00468048 -0.0031692335 -0.0022786665 -0.0085935401 -384.79998 0 497300 -384.79998 -384.79998 -1.1141759e-07 1.2804737e-06 -1.1797826e-06 -4.3494387e-07 -384.79998 0 497400 -384.79998 -384.79998 -1.3380952e-08 -3.9881413e-08 -1.2247177e-09 9.6327469e-10 -384.79998 0 497467 -384.79998 -384.79998 -3.4362424e-09 1.1643436e-09 -6.0849733e-09 -5.3880975e-09 -384.79998 0 Loop time of 0.676715 on 1 procs for 671 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 = -384.799779926 -384.799982548 -384.799982548 Force two-norm initial, final = 0.151442 1.05373e-11 Force max component initial, final = 0.134341 7.31874e-12 Final line search alpha, max atom move = 1 7.31874e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58875 | 0.58875 | 0.58875 | 0.0 | 87.00 Neigh | 0.01194 | 0.01194 | 0.01194 | 0.0 | 1.76 Comm | 0.018152 | 0.018152 | 0.018152 | 0.0 | 2.68 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.10 Other | | 0.05709 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 497467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497467 -384.79728 -384.79728 7.0528421 -58.730012 55.620306 24.268232 -384.79728 0 497500 -384.79732 -384.79732 8.7414179 10.021696 8.3772085 7.8253488 -384.79732 0 497600 -384.79732 -384.79732 0.35093075 1.0582834 0.13930929 -0.14480043 -384.79732 0 497700 -384.79732 -384.79732 0.115364 -0.38775982 0.45049244 0.2833594 -384.79732 0 497800 -384.79732 -384.79732 0.09046259 -0.307953 0.29612243 0.28321834 -384.79732 0 497900 -384.79732 -384.79732 -0.021995751 -0.22620397 0.085887645 0.074329075 -384.79732 0 498000 -384.79732 -384.79732 0.05594105 -0.043984178 -0.034023643 0.24583097 -384.79732 0 498018 -384.79732 -384.79732 0.059106022 0.094561506 0.033757194 0.048999364 -384.79732 0 Loop time of 0.512903 on 1 procs for 551 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 = -384.797284614 -384.797321378 -384.797321378 Force two-norm initial, final = 0.102656 0.000162495 Force max component initial, final = 0.0706433 0.000113758 Final line search alpha, max atom move = 1 0.000113758 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4519 | 0.4519 | 0.4519 | 0.0 | 88.11 Neigh | 0.0022953 | 0.0022953 | 0.0022953 | 0.0 | 0.45 Comm | 0.013309 | 0.013309 | 0.013309 | 0.0 | 2.59 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.10 Other | | 0.04478 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 498018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498018 -384.78081 -384.78081 48.880727 -79.438212 78.311046 147.76935 -384.78081 0 498026 -384.78092 -384.78092 -4.977964 10.42796 12.107557 -37.469408 -384.78092 0 Loop time of 0.0345812 on 1 procs for 8 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.780811349 -384.780916358 -384.780916358 Force two-norm initial, final = 0.228286 0.063726 Force max component initial, final = 0.177746 0.0450638 Final line search alpha, max atom move = 1.90735e-06 8.59523e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027236 | 0.027236 | 0.027236 | 0.0 | 78.76 Neigh | 0.0033946 | 0.0033946 | 0.0033946 | 0.0 | 9.82 Comm | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.09 Other | | 0.002818 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498026 -384.75205 -384.75205 82.038489 -82.733677 110.52383 218.32532 -384.75205 0 498050 -384.75377 -384.75377 32.135493 -41.873924 104.58956 33.690846 -384.75377 0 Loop time of 0.0450621 on 1 procs for 24 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 = -384.752045877 -384.753773106 -384.753773106 Force two-norm initial, final = 0.335017 0.142154 Force max component initial, final = 0.262633 0.125824 Final line search alpha, max atom move = 5.21947e-07 6.56736e-08 Iterations, force evaluations = 24 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03596 | 0.03596 | 0.03596 | 0.0 | 79.80 Neigh | 0.0043609 | 0.0043609 | 0.0043609 | 0.0 | 9.68 Comm | 0.0013392 | 0.0013392 | 0.0013392 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.10 Other | | 0.003357 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498050 -384.71769 -384.71769 143.52053 -134.31165 210.30046 354.57278 -384.71769 0 498100 -384.71975 -384.71975 6.792551 0.26945536 11.279533 8.8286649 -384.71975 0 498200 -384.71994 -384.71994 0.14910229 0.3603122 -0.41006737 0.49706204 -384.71994 0 498300 -384.71994 -384.71994 -0.39385343 0.38198961 -1.4046181 -0.15893179 -384.71994 0 498400 -384.71994 -384.71994 -0.02031172 0.024015216 -0.066499893 -0.018450482 -384.71994 0 498500 -384.71994 -384.71994 0.003925584 -0.002784626 0.014432451 0.00012892679 -384.71994 0 498600 -384.71994 -384.71994 -2.7181172e-05 -4.126857e-05 -8.392833e-05 4.3653386e-05 -384.71994 0 498700 -384.71994 -384.71994 1.138584e-07 9.5097507e-08 3.1642141e-07 -6.994373e-08 -384.71994 0 498800 -384.71994 -384.71994 1.4187585e-08 3.1097458e-08 9.9519391e-08 -8.8054094e-08 -384.71994 0 498807 -384.71994 -384.71994 3.3107476e-09 -2.565201e-09 7.5699393e-09 4.9275044e-09 -384.71994 0 Loop time of 0.815568 on 1 procs for 757 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 = -384.717688057 -384.719942209 -384.719942209 Force two-norm initial, final = 0.532761 1.35915e-11 Force max component initial, final = 0.426566 9.10628e-12 Final line search alpha, max atom move = 1 9.10628e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68572 | 0.68572 | 0.68572 | 0.0 | 84.08 Neigh | 0.038317 | 0.038317 | 0.038317 | 0.0 | 4.70 Comm | 0.023187 | 0.023187 | 0.023187 | 0.0 | 2.84 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.03 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.09 Other | | 0.06737 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498807 -384.68216 -384.68216 118.78056 -88.591913 102.89007 342.04351 -384.68216 0 498900 -384.68369 -384.68369 1.0819705 7.3964087 2.3406518 -6.491149 -384.68369 0 499000 -384.68372 -384.68372 -0.012765794 -0.0065551135 -0.071167716 0.039425447 -384.68372 0 499100 -384.68372 -384.68372 -0.021108489 -0.031195729 -0.013727928 -0.01840181 -384.68372 0 499193 -384.68372 -384.68372 -3.8579765e-05 -0.00019397388 0.00020363406 -0.00012539947 -384.68372 0 Loop time of 0.476675 on 1 procs for 386 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.682164735 -384.683722007 -384.683722007 Force two-norm initial, final = 0.45641 2.18586e-06 Force max component initial, final = 0.411578 4.49216e-07 Final line search alpha, max atom move = 1 4.49216e-07 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40175 | 0.40175 | 0.40175 | 0.0 | 84.28 Neigh | 0.031187 | 0.031187 | 0.031187 | 0.0 | 6.54 Comm | 0.011971 | 0.011971 | 0.011971 | 0.0 | 2.51 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.07 Other | | 0.03134 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499193 -384.64695 -384.64695 117.68678 -80.54136 96.037904 337.56379 -384.64695 0 499200 -384.64805 -384.64805 -21.300447 10.785729 -52.424067 -22.263002 -384.64805 0 499300 -384.64844 -384.64844 0.57154973 1.2551982 0.9542679 -0.49481697 -384.64844 0 499400 -384.64844 -384.64844 0.94100774 1.4272231 0.50565528 0.89014481 -384.64844 0 499500 -384.64844 -384.64844 0.049527654 -0.074939767 0.091634875 0.13188785 -384.64844 0 499600 -384.64844 -384.64844 -0.026810855 0.03414182 -0.16734198 0.052767599 -384.64844 0 499700 -384.64844 -384.64844 0.00020442021 -0.0018613302 0.0020655102 0.00040908063 -384.64844 0 499800 -384.64844 -384.64844 -6.3066031e-05 7.4490303e-06 -0.00019044705 -6.200072e-06 -384.64844 0 499833 -384.64844 -384.64844 2.1838641e-05 2.2200037e-05 1.4229579e-05 2.9086308e-05 -384.64844 0 Loop time of 0.651139 on 1 procs for 640 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 = -384.646947503 -384.648441481 -384.648441481 Force two-norm initial, final = 0.446652 4.84267e-08 Force max component initial, final = 0.406262 3.50009e-08 Final line search alpha, max atom move = 1 3.50009e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54929 | 0.54929 | 0.54929 | 0.0 | 84.36 Neigh | 0.029422 | 0.029422 | 0.029422 | 0.0 | 4.52 Comm | 0.018806 | 0.018806 | 0.018806 | 0.0 | 2.89 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.09 Other | | 0.05289 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499833 -384.61541 -384.61541 107.55163 -68.980005 84.220275 307.41461 -384.61541 0 499900 -384.6166 -384.6166 10.249909 -16.544079 41.512106 5.7816991 -384.6166 0 500000 -384.61664 -384.61664 0.27318151 0.35946441 0.29179636 0.16828376 -384.61664 0 500100 -384.61664 -384.61664 -0.0068575987 -0.0063368355 0.023049281 -0.037285241 -384.61664 0 500200 -384.61664 -384.61664 2.1791491e-05 -0.00010861803 -0.00015134165 0.00032533416 -384.61664 0 500300 -384.61664 -384.61664 -1.4312402e-08 -4.9036259e-08 -7.1841406e-08 7.7940458e-08 -384.61664 0 500364 -384.61664 -384.61664 -3.6638225e-09 -5.6635875e-09 5.6763411e-09 -1.1004221e-08 -384.61664 0 Loop time of 0.571259 on 1 procs for 531 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 = -384.61540652 -384.616635471 -384.616635471 Force two-norm initial, final = 0.404536 1.71731e-11 Force max component initial, final = 0.370046 1.32446e-11 Final line search alpha, max atom move = 1 1.32446e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47974 | 0.47974 | 0.47974 | 0.0 | 83.98 Neigh | 0.026164 | 0.026164 | 0.026164 | 0.0 | 4.58 Comm | 0.016602 | 0.016602 | 0.016602 | 0.0 | 2.91 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.09 Other | | 0.04809 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500364 -384.58918 -384.58918 90.816829 -55.327995 69.073767 258.70472 -384.58918 0 500400 -384.59 -384.59 -1.9445708 0.53778459 -2.6656971 -3.7057998 -384.59 0 500500 -384.59004 -384.59004 -1.9223807 -0.81294154 -3.9259206 -1.0282798 -384.59004 0 500600 -384.59005 -384.59005 -1.1162024 -0.94053219 -2.1936932 -0.21438173 -384.59005 0 500700 -384.59005 -384.59005 -1.0984887 -0.20141341 -1.4369244 -1.6571284 -384.59005 0 500800 -384.59005 -384.59005 0.0080898235 0.014269313 0.022725129 -0.012724971 -384.59005 0 500882 -384.59005 -384.59005 0.027937988 -0.026265821 0.038891114 0.07118867 -384.59005 0 Loop time of 0.521384 on 1 procs for 518 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 = -384.589178504 -384.590047291 -384.590047291 Force two-norm initial, final = 0.339166 0.00010922 Force max component initial, final = 0.311466 8.56995e-05 Final line search alpha, max atom move = 1 8.56995e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44444 | 0.44444 | 0.44444 | 0.0 | 85.24 Neigh | 0.019559 | 0.019559 | 0.019559 | 0.0 | 3.75 Comm | 0.014411 | 0.014411 | 0.014411 | 0.0 | 2.76 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.09 Other | | 0.04239 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500882 -384.56929 -384.56929 69.650016 -40.670064 51.934231 197.68588 -384.56929 0 500900 -384.56973 -384.56973 44.527504 31.353479 81.342168 20.886865 -384.56973 0 501000 -384.5698 -384.5698 -0.32616203 -2.07994 1.0118614 0.089592498 -384.5698 0 501100 -384.5698 -384.5698 -0.19034341 -0.69821552 0.032957544 0.094227738 -384.5698 0 501200 -384.5698 -384.5698 -0.021116234 -0.032203428 0.023530453 -0.054675727 -384.5698 0 501300 -384.5698 -384.5698 -0.059351742 -0.04088876 -0.074556644 -0.062609823 -384.5698 0 501400 -384.5698 -384.5698 -0.00015209636 -0.00099428238 -0.00027069747 0.00080869078 -384.5698 0 501500 -384.5698 -384.5698 -0.00049401529 -0.00059161041 -0.0002821344 -0.00060830105 -384.5698 0 501600 -384.5698 -384.5698 -0.00026969571 -5.5359943e-05 -0.00011795409 -0.00063577309 -384.5698 0 501700 -384.5698 -384.5698 -5.1700477e-09 -1.3314491e-09 -6.8337049e-09 -7.3449892e-09 -384.5698 0 501794 -384.5698 -384.5698 -1.0305172e-09 -9.204359e-09 2.7881937e-09 3.3246135e-09 -384.5698 0 Loop time of 1.38558 on 1 procs for 912 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.569287157 -384.569796779 -384.569796779 Force two-norm initial, final = 0.258519 1.26173e-11 Force max component initial, final = 0.238039 1.10856e-11 Final line search alpha, max atom move = 1 1.10856e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2086 | 1.2086 | 1.2086 | 0.0 | 87.22 Neigh | 0.022468 | 0.022468 | 0.022468 | 0.0 | 1.62 Comm | 0.042124 | 0.042124 | 0.042124 | 0.0 | 3.04 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.08 Other | | 0.1112 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501794 -384.55603 -384.55603 46.919491 -24.272834 34.026347 131.00496 -384.55603 0 501800 -384.55619 -384.55619 -22.566509 -1.4400165 -37.039577 -29.219934 -384.55619 0 501900 -384.55625 -384.55625 -0.17295886 -0.36535625 -0.30268837 0.14916804 -384.55625 0 502000 -384.55625 -384.55625 -0.44774359 0.034519421 0.024405079 -1.4021553 -384.55625 0 502100 -384.55625 -384.55625 -0.26798455 -0.47672132 -0.32216016 -0.0050721636 -384.55625 0 502200 -384.55625 -384.55625 -0.035672473 -0.040449 -0.034823109 -0.03174531 -384.55625 0 502300 -384.55625 -384.55625 -7.3164322e-06 -8.8402525e-06 -4.2648323e-06 -8.8442118e-06 -384.55625 0 502400 -384.55625 -384.55625 -7.9227536e-07 -9.9569591e-07 -8.4017019e-07 -5.4095997e-07 -384.55625 0 502500 -384.55625 -384.55625 -1.6524643e-09 -5.5417417e-09 3.7329453e-10 2.1105422e-10 -384.55625 0 502509 -384.55625 -384.55625 3.3050456e-09 5.4401128e-09 2.5217806e-09 1.9532435e-09 -384.55625 0 Loop time of 1.55804 on 1 procs for 715 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.556029786 -384.55625427 -384.55625427 Force two-norm initial, final = 0.170565 9.97924e-12 Force max component initial, final = 0.157765 6.55227e-12 Final line search alpha, max atom move = 1 6.55227e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3395 | 1.3395 | 1.3395 | 0.0 | 85.97 Neigh | 0.030982 | 0.030982 | 0.030982 | 0.0 | 1.99 Comm | 0.052312 | 0.052312 | 0.052312 | 0.0 | 3.36 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.05 Other | | 0.1343 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 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 : 502509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502509 -384.5499 -384.5499 22.101044 -8.3244876 15.887966 58.739655 -384.5499 0 502600 -384.54995 -384.54995 0.74616029 1.4415451 -0.025802057 0.82273783 -384.54995 0 502700 -384.54995 -384.54995 0.66048201 -0.13631389 1.5577528 0.56000709 -384.54995 0 502800 -384.54995 -384.54995 0.67208406 1.4314261 -0.21890299 0.80372904 -384.54995 0 502900 -384.54995 -384.54995 -0.093997628 -0.071598547 -0.12172311 -0.088671222 -384.54995 0 503000 -384.54995 -384.54995 -0.040750442 -0.045970257 -0.1344882 0.058207131 -384.54995 0 503100 -384.54995 -384.54995 -0.037059374 -0.076676946 -0.023177714 -0.011323463 -384.54995 0 503200 -384.54995 -384.54995 -0.18813528 -0.2607774 -0.11929674 -0.1843317 -384.54995 0 503300 -384.54995 -384.54995 0.00020869898 0.0015593416 0.00097882394 -0.0019120686 -384.54995 0 503400 -384.54995 -384.54995 -5.7287797e-07 -3.441103e-06 -3.7410068e-06 5.4634759e-06 -384.54995 0 503500 -384.54995 -384.54995 -6.019612e-08 -1.1305114e-07 3.1060895e-08 -9.8598113e-08 -384.54995 0 503507 -384.54995 -384.54995 -1.0018367e-08 -1.0036004e-08 -1.270844e-08 -7.3106575e-09 -384.54995 0 Loop time of 1.45389 on 1 procs for 998 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.549902148 -384.549952143 -384.549952143 Force two-norm initial, final = 0.0763868 2.43486e-11 Force max component initial, final = 0.0707441 1.53061e-11 Final line search alpha, max atom move = 1 1.53061e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2931 | 1.2931 | 1.2931 | 0.0 | 88.94 Neigh | 0.025403 | 0.025403 | 0.025403 | 0.0 | 1.75 Comm | 0.041227 | 0.041227 | 0.041227 | 0.0 | 2.84 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.02 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.07 Other | | 0.09293 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 503507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503507 -384.55189 -384.55189 -6.590767 2.231515 -4.7899252 -17.213891 -384.55189 0 503600 -384.5519 -384.5519 0.36331314 0.70826279 0.13746334 0.2442133 -384.5519 0 503700 -384.5519 -384.5519 0.11410851 0.26723976 -0.10141768 0.17650344 -384.5519 0 503800 -384.5519 -384.5519 -0.0094875164 -0.046960541 -0.093650742 0.11214873 -384.5519 0 503900 -384.5519 -384.5519 -0.0057017519 -0.02427795 -0.0047878681 0.011960563 -384.5519 0 503903 -384.5519 -384.5519 -0.0080400332 -0.0053747556 -0.010823073 -0.0079222707 -384.5519 0 Loop time of 0.421247 on 1 procs for 396 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.551894014 -384.55190348 -384.55190348 Force two-norm initial, final = 0.0232132 5.39751e-05 Force max component initial, final = 0.0207326 1.30353e-05 Final line search alpha, max atom move = 1 1.30353e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36969 | 0.36969 | 0.36969 | 0.0 | 87.76 Neigh | 0.0019591 | 0.0019591 | 0.0019591 | 0.0 | 0.47 Comm | 0.011451 | 0.011451 | 0.011451 | 0.0 | 2.72 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.10 Other | | 0.03765 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 503903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503903 -384.56107 -384.56107 -31.150878 17.478253 -22.589326 -88.34156 -384.56107 0 504000 -384.56118 -384.56118 0.12696954 -0.22106167 0.62504903 -0.023078738 -384.56118 0 504100 -384.56118 -384.56118 0.0066390266 -0.65826653 -0.24462456 0.92280818 -384.56118 0 504200 -384.56118 -384.56118 0.024062589 0.024556113 0.026177116 0.021454537 -384.56118 0 504300 -384.56118 -384.56118 0.00016503914 0.00029675971 0.00027412038 -7.576266e-05 -384.56118 0 504400 -384.56118 -384.56118 -3.7526341e-08 -2.4720505e-07 2.1596799e-07 -8.134196e-08 -384.56118 0 504489 -384.56118 -384.56118 1.6833418e-08 -9.5777733e-09 1.0858186e-08 4.921984e-08 -384.56118 0 Loop time of 0.655005 on 1 procs for 586 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 = -384.561068957 -384.561177729 -384.561177729 Force two-norm initial, final = 0.115249 6.21501e-11 Force max component initial, final = 0.106398 5.9282e-11 Final line search alpha, max atom move = 1 5.9282e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56311 | 0.56311 | 0.56311 | 0.0 | 85.97 Neigh | 0.013393 | 0.013393 | 0.013393 | 0.0 | 2.04 Comm | 0.019103 | 0.019103 | 0.019103 | 0.0 | 2.92 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.03 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.11 Other | | 0.05849 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 504489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504489 -384.57735 -384.57735 -54.805164 31.348725 -40.141604 -155.62261 -384.57735 0 504500 -384.57759 -384.57759 -8.8094634 6.7924885 -27.919627 -5.3012514 -384.57759 0 504600 -384.57767 -384.57767 -1.8308137 -4.5007432 2.2090816 -3.2007794 -384.57767 0 504700 -384.57768 -384.57768 0.0015603897 -0.057959723 0.033852135 0.028788758 -384.57768 0 504800 -384.57768 -384.57768 0.0098554101 0.011444929 0.011999317 0.0061219841 -384.57768 0 504900 -384.57768 -384.57768 9.3614356e-05 0.00016365589 2.3834776e-05 9.3352401e-05 -384.57768 0 504955 -384.57768 -384.57768 -2.7469622e-08 2.4384373e-07 -3.3213544e-07 5.8828415e-09 -384.57768 0 Loop time of 0.50295 on 1 procs for 466 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 = -384.577345013 -384.577676264 -384.577676264 Force two-norm initial, final = 0.203088 8.56704e-10 Force max component initial, final = 0.187421 3.99971e-10 Final line search alpha, max atom move = 1 3.99971e-10 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42135 | 0.42135 | 0.42135 | 0.0 | 83.78 Neigh | 0.023284 | 0.023284 | 0.023284 | 0.0 | 4.63 Comm | 0.014636 | 0.014636 | 0.014636 | 0.0 | 2.91 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.09 Other | | 0.04309 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504955 -384.60027 -384.60027 -76.043749 44.622888 -56.57115 -216.18298 -384.60027 0 505000 -384.60087 -384.60087 -1.5353794 -1.3205592 -3.4372141 0.15163514 -384.60087 0 505100 -384.60091 -384.60091 0.63761651 1.935321 0.73341424 -0.75588572 -384.60091 0 505200 -384.60091 -384.60091 0.19814294 0.25331194 0.19657594 0.14454094 -384.60091 0 505300 -384.60091 -384.60091 0.030861567 0.04731458 0.15641435 -0.11114423 -384.60091 0 505400 -384.60091 -384.60091 -0.0015613157 -0.019004489 0.015018895 -0.00069835262 -384.60091 0 505500 -384.60091 -384.60091 -0.0013765084 -0.0024401591 -0.0015073994 -0.0001819666 -384.60091 0 505552 -384.60091 -384.60091 -7.3390738e-06 7.0980639e-06 -0.00010848345 7.9368165e-05 -384.60091 0 Loop time of 0.643147 on 1 procs for 597 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 = -384.60026854 -384.600912622 -384.600912622 Force two-norm initial, final = 0.282588 1.63447e-07 Force max component initial, final = 0.260331 1.30624e-07 Final line search alpha, max atom move = 1 1.30624e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54477 | 0.54477 | 0.54477 | 0.0 | 84.70 Neigh | 0.022548 | 0.022548 | 0.022548 | 0.0 | 3.51 Comm | 0.018526 | 0.018526 | 0.018526 | 0.0 | 2.88 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.10 Other | | 0.05653 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505552 -384.62874 -384.62874 -92.436948 58.810229 -71.332295 -264.78878 -384.62874 0 505600 -384.62967 -384.62967 -1.4843966 -0.73360098 -3.8740355 0.15444678 -384.62967 0 505700 -384.62972 -384.62972 -0.17886749 -0.23966459 0.13066312 -0.42760101 -384.62972 0 505800 -384.62972 -384.62972 -0.33676783 -0.22555843 -0.63697387 -0.14777118 -384.62972 0 505900 -384.62972 -384.62972 -0.03354546 -0.11152676 -0.035478781 0.04636916 -384.62972 0 506000 -384.62972 -384.62972 4.0461052e-05 -0.00042296355 -0.00017119457 0.00071554128 -384.62972 0 506100 -384.62972 -384.62972 8.3899893e-06 9.27062e-06 6.6824325e-06 9.2169153e-06 -384.62972 0 506200 -384.62972 -384.62972 -2.4265597e-08 -1.8641179e-08 -2.4717831e-08 -2.9437782e-08 -384.62972 0 506266 -384.62972 -384.62972 2.2454421e-09 8.9415364e-09 -2.820954e-09 6.1574389e-10 -384.62972 0 Loop time of 0.806532 on 1 procs for 714 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.628738878 -384.629724598 -384.629724598 Force two-norm initial, final = 0.34786 1.22338e-11 Force max component initial, final = 0.31882 1.07627e-11 Final line search alpha, max atom move = 1 1.07627e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6799 | 0.6799 | 0.6799 | 0.0 | 84.30 Neigh | 0.031091 | 0.031091 | 0.031091 | 0.0 | 3.85 Comm | 0.023178 | 0.023178 | 0.023178 | 0.0 | 2.87 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.09 Other | | 0.0714 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506266 -384.66214 -384.66214 -106.51577 68.982106 -84.941187 -303.58823 -384.66214 0 506300 -384.66332 -384.66332 -13.207692 0.21487359 10.236867 -50.074818 -384.66332 0 506400 -384.66344 -384.66344 -0.42307375 0.26003736 -0.93143662 -0.59782199 -384.66344 0 506500 -384.66344 -384.66344 0.39458948 -0.019820679 0.67641024 0.52717889 -384.66344 0 506600 -384.66344 -384.66344 0.88561521 1.343973 1.5060957 -0.19322304 -384.66344 0 506700 -384.66344 -384.66344 -0.018373921 -0.26761863 -0.05174655 0.26424341 -384.66344 0 506800 -384.66344 -384.66344 0.00026217675 0.00028520342 0.00068813131 -0.00018680447 -384.66344 0 506900 -384.66344 -384.66344 -1.732293e-06 6.6174602e-06 3.3502993e-06 -1.5164639e-05 -384.66344 0 507000 -384.66344 -384.66344 -1.9735556e-06 -2.0094529e-06 -1.9377579e-06 -1.973456e-06 -384.66344 0 507058 -384.66344 -384.66344 -1.5162561e-09 -4.1446856e-10 2.5085635e-09 -6.6428631e-09 -384.66344 0 Loop time of 0.84418 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 = -384.662138273 -384.663443902 -384.663443902 Force two-norm initial, final = 0.400126 1.75352e-11 Force max component initial, final = 0.365478 7.99809e-12 Final line search alpha, max atom move = 1 7.99809e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71194 | 0.71194 | 0.71194 | 0.0 | 84.33 Neigh | 0.033581 | 0.033581 | 0.033581 | 0.0 | 3.98 Comm | 0.024776 | 0.024776 | 0.024776 | 0.0 | 2.93 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.10 Other | | 0.07284 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507058 -384.69849 -384.69849 -113.64364 75.815628 -93.781435 -322.96512 -384.69849 0 507100 -384.6999 -384.6999 8.4132281 21.699444 7.8072506 -4.2670107 -384.6999 0 507200 -384.69998 -384.69998 -1.8894059 -0.89189229 -3.5882913 -1.188034 -384.69998 0 507300 -384.69998 -384.69998 -0.89932979 -0.84490664 -1.2156457 -0.63743704 -384.69998 0 507400 -384.69998 -384.69998 -0.68166331 -0.27849089 -0.95472841 -0.81177063 -384.69998 0 507500 -384.69998 -384.69998 -6.9611045e-05 -0.0004582149 -0.00066935354 0.0009187353 -384.69998 0 507600 -384.69998 -384.69998 6.3422559e-06 3.9432352e-05 -4.8055093e-05 2.7649508e-05 -384.69998 0 507700 -384.69998 -384.69998 3.5251442e-07 -3.8651651e-08 1.8881837e-08 1.0773131e-06 -384.69998 0 507759 -384.69998 -384.69998 1.2075058e-08 5.4980225e-09 1.388474e-08 1.6842413e-08 -384.69998 0 Loop time of 0.768173 on 1 procs for 701 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 = -384.698494892 -384.699984794 -384.699984794 Force two-norm initial, final = 0.427353 5.23056e-11 Force max component initial, final = 0.388734 2.02752e-11 Final line search alpha, max atom move = 1 2.02752e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64799 | 0.64799 | 0.64799 | 0.0 | 84.36 Neigh | 0.029662 | 0.029662 | 0.029662 | 0.0 | 3.86 Comm | 0.02216 | 0.02216 | 0.02216 | 0.0 | 2.88 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.09 Other | | 0.0675 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507759 -384.73426 -384.73426 -108.92467 82.202264 -96.47606 -312.50022 -384.73426 0 507800 -384.73561 -384.73561 8.0127653 28.977874 -17.133968 12.19439 -384.73561 0 507900 -384.73569 -384.73569 3.6625557 -1.0658707 3.6748674 8.3786703 -384.73569 0 508000 -384.73569 -384.73569 0.51019651 1.3246569 -0.093583527 0.29951619 -384.73569 0 508100 -384.73569 -384.73569 0.13963648 -0.10526837 0.32816834 0.19600948 -384.73569 0 508200 -384.73569 -384.73569 -0.0008931956 0.00265381 -0.0021831744 -0.0031502224 -384.73569 0 508300 -384.73569 -384.73569 -1.3752387e-06 6.1209268e-07 2.1036543e-05 -2.5774352e-05 -384.73569 0 508400 -384.73569 -384.73569 -1.277115e-07 -2.7330262e-07 -3.6488487e-08 -7.3343406e-08 -384.73569 0 508470 -384.73569 -384.73569 5.220434e-10 -7.1404845e-10 6.5107355e-10 1.6291051e-09 -384.73569 0 Loop time of 0.785798 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 = energy tolerance Energy initial, next-to-last, final = -384.734258962 -384.735686148 -384.735686148 Force two-norm initial, final = 0.418045 3.52481e-12 Force max component initial, final = 0.376067 1.96079e-12 Final line search alpha, max atom move = 1 1.96079e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6597 | 0.6597 | 0.6597 | 0.0 | 83.95 Neigh | 0.032991 | 0.032991 | 0.032991 | 0.0 | 4.20 Comm | 0.02316 | 0.02316 | 0.02316 | 0.0 | 2.95 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.10 Other | | 0.06905 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 67 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508470 -384.76601 -384.76601 -94.632823 83.357008 -94.14823 -273.10725 -384.76601 0 508500 -384.76703 -384.76703 -4.8127704 -37.633318 -5.8176172 29.012624 -384.76703 0 508600 -384.76712 -384.76712 -1.5974344 -1.5822049 0.0068779339 -3.2169763 -384.76712 0 508700 -384.76712 -384.76712 -0.56694443 -0.98784845 -0.5438342 -0.16915064 -384.76712 0 508800 -384.76712 -384.76712 -0.71485638 -0.27112879 -1.0620852 -0.81135518 -384.76712 0 508900 -384.76712 -384.76712 0.0028380644 0.0080030106 -0.00062777641 0.001138959 -384.76712 0 509000 -384.76712 -384.76712 0.0013305964 -0.0060782444 0.0072895726 0.0027804609 -384.76712 0 509100 -384.76712 -384.76712 3.9373394e-05 0.00011587703 -2.0014732e-05 2.2257881e-05 -384.76712 0 509200 -384.76712 -384.76712 -2.046008e-07 -1.785282e-07 -2.79143e-07 -1.561312e-07 -384.76712 0 509300 -384.76712 -384.76712 4.8992316e-09 -7.7981689e-11 -2.2325891e-09 1.7008266e-08 -384.76712 0 509308 -384.76712 -384.76712 6.3228102e-10 1.2387368e-09 2.7055555e-10 3.8755074e-10 -384.76712 0 Loop time of 0.902162 on 1 procs for 838 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 = -384.766014515 -384.767124799 -384.767124799 Force two-norm initial, final = 0.372475 2.65399e-12 Force max component initial, final = 0.328604 1.48983e-12 Final line search alpha, max atom move = 1 1.48983e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76354 | 0.76354 | 0.76354 | 0.0 | 84.63 Neigh | 0.032182 | 0.032182 | 0.032182 | 0.0 | 3.57 Comm | 0.026144 | 0.026144 | 0.026144 | 0.0 | 2.90 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.11 Other | | 0.07913 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509308 -384.78896 -384.78896 -66.349064 82.371814 -82.881795 -198.53721 -384.78896 0 509384 -384.78973 -384.78973 11.901601 9.8267344 19.393118 6.4849494 -384.78973 0 Loop time of 0.133735 on 1 procs for 76 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.788961243 -384.789727648 -384.789727648 Force two-norm initial, final = 0.284777 0.0273353 Force max component initial, final = 0.238845 0.0233311 Final line search alpha, max atom move = 1.30802e-05 3.05176e-07 Iterations, force evaluations = 76 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092499 | 0.092499 | 0.092499 | 0.0 | 69.17 Neigh | 0.026444 | 0.026444 | 0.026444 | 0.0 | 19.77 Comm | 0.0046015 | 0.0046015 | 0.0046015 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.08 Other | | 0.01008 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509384 -384.80048 -384.80048 -20.511672 74.169208 -47.627116 -88.077108 -384.80048 0 509400 -384.80062 -384.80062 1.4712616 9.6069027 -15.711587 10.518469 -384.80062 0 509500 -384.80066 -384.80066 4.3517932 3.8401833 3.0648908 6.1503055 -384.80066 0 509600 -384.80067 -384.80067 -0.10002787 -0.33177773 0.047351722 -0.015657593 -384.80067 0 509700 -384.80067 -384.80067 -0.19022982 0.070239909 -0.4642395 -0.17668988 -384.80067 0 509800 -384.80067 -384.80067 -0.0078247491 0.072089535 0.030499637 -0.12606342 -384.80067 0 509900 -384.80067 -384.80067 -0.00046703674 -0.0011687938 0.00044428401 -0.00067660044 -384.80067 0 510000 -384.80067 -384.80067 -1.4878735e-06 -1.979757e-06 -6.4258541e-07 -1.841278e-06 -384.80067 0 510100 -384.80067 -384.80067 5.710132e-10 -8.977557e-09 3.9524019e-09 6.7381947e-09 -384.80067 0 510161 -384.80067 -384.80067 -7.1027914e-09 -5.8467837e-09 -7.2942621e-09 -8.1673282e-09 -384.80067 0 Loop time of 1.0716 on 1 procs for 777 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.800482712 -384.800668003 -384.800668003 Force two-norm initial, final = 0.15348 1.69208e-11 Force max component initial, final = 0.105947 9.82508e-12 Final line search alpha, max atom move = 1 9.82508e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95323 | 0.95323 | 0.95323 | 0.0 | 88.95 Neigh | 0.021579 | 0.021579 | 0.021579 | 0.0 | 2.01 Comm | 0.023518 | 0.023518 | 0.023518 | 0.0 | 2.19 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.07 Other | | 0.07232 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510161 -384.796 -384.796 15.304922 49.88557 -42.580497 38.609694 -384.796 0 510200 -384.79605 -384.79605 1.6965036 2.6774395 1.056674 1.3553972 -384.79605 0 510300 -384.79605 -384.79605 -1.6458568 -0.75990574 -3.2400478 -0.93761673 -384.79605 0 510400 -384.79605 -384.79605 -0.65296394 -0.6794111 -0.84416653 -0.43531418 -384.79605 0 510500 -384.79605 -384.79605 -0.65484078 -1.0729567 -0.34844172 -0.54312392 -384.79605 0 510600 -384.79605 -384.79605 -0.23266997 -0.0022468535 -0.36768956 -0.32807351 -384.79605 0 510700 -384.79605 -384.79605 -0.049443949 -0.12700904 0.033421352 -0.054744158 -384.79605 0 510800 -384.79605 -384.79605 -0.1253785 -0.0546263 -0.1600519 -0.16145731 -384.79605 0 510900 -384.79605 -384.79605 0.015333211 -0.0078349834 0.01515676 0.038677857 -384.79605 0 511000 -384.79605 -384.79605 0.0052754138 0.013768092 0.00045714211 0.0016010067 -384.79605 0 511100 -384.79605 -384.79605 0.00013137568 7.1970918e-05 0.0002550634 6.709273e-05 -384.79605 0 511200 -384.79605 -384.79605 2.8502852e-06 1.3733117e-05 -1.422277e-05 9.0405089e-06 -384.79605 0 511267 -384.79605 -384.79605 -1.9188663e-07 -9.4733345e-07 -5.5018054e-07 9.218541e-07 -384.79605 0 Loop time of 1.18765 on 1 procs for 1106 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 = -384.796003387 -384.796052534 -384.796052534 Force two-norm initial, final = 0.0933648 1.73521e-09 Force max component initial, final = 0.0600046 1.13943e-09 Final line search alpha, max atom move = 1 1.13943e-09 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0407 | 1.0407 | 1.0407 | 0.0 | 87.63 Neigh | 0.0066807 | 0.0066807 | 0.0066807 | 0.0 | 0.56 Comm | 0.032608 | 0.032608 | 0.032608 | 0.0 | 2.75 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.02 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.10 Other | | 0.1062 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511267 -384.7756 -384.7756 63.302285 25.887921 -15.329628 179.34856 -384.7756 0 511300 -384.77602 -384.77602 21.087023 0.52992164 41.203437 21.527711 -384.77602 0 511400 -384.77606 -384.77606 0.24524378 1.6326949 -2.0987457 1.2017822 -384.77606 0 511500 -384.77606 -384.77606 0.13767685 0.11540511 0.29877438 -0.0011489255 -384.77606 0 511600 -384.77606 -384.77606 0.15845724 0.35429494 -0.12561435 0.24669112 -384.77606 0 511700 -384.77606 -384.77606 -0.0033556844 -0.010799135 -0.014111153 0.014843235 -384.77606 0 511800 -384.77606 -384.77606 -0.00054119995 -0.0014056097 0.00034609784 -0.00056408797 -384.77606 0 511900 -384.77606 -384.77606 -6.0106901e-06 9.4237779e-06 -1.9804121e-05 -7.6517274e-06 -384.77606 0 512000 -384.77606 -384.77606 3.4217049e-07 4.0489325e-07 1.1020256e-07 5.1141566e-07 -384.77606 0 512075 -384.77606 -384.77606 1.2691743e-09 1.430232e-09 -6.6021718e-10 3.037508e-09 -384.77606 0 Loop time of 0.946275 on 1 procs for 808 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 = -384.775598823 -384.776056763 -384.776056763 Force two-norm initial, final = 0.226732 8.54126e-12 Force max component initial, final = 0.215733 3.65338e-12 Final line search alpha, max atom move = 1 3.65338e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81633 | 0.81633 | 0.81633 | 0.0 | 86.27 Neigh | 0.016593 | 0.016593 | 0.016593 | 0.0 | 1.75 Comm | 0.026586 | 0.026586 | 0.026586 | 0.0 | 2.81 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.10 Other | | 0.08566 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512075 -384.74146 -384.74146 106.73432 4.2022144 10.189343 305.81141 -384.74146 0 512100 -384.74264 -384.74264 -24.03203 -13.58154 -51.326418 -7.1881328 -384.74264 0 512200 -384.74274 -384.74274 -0.18285875 -0.67727963 0.39456917 -0.26586578 -384.74274 0 512300 -384.74274 -384.74274 0.29587637 0.84372533 0.01647777 0.027426011 -384.74274 0 512400 -384.74274 -384.74274 0.064509146 0.026084759 0.077906947 0.089535733 -384.74274 0 512500 -384.74274 -384.74274 0.0006468507 0.0079936804 0.00056120587 -0.0066143342 -384.74274 0 512600 -384.74274 -384.74274 -7.3227333e-06 -1.1437603e-05 -5.0443861e-06 -5.4862106e-06 -384.74274 0 512700 -384.74274 -384.74274 1.4825032e-08 -2.2195947e-08 8.1765375e-08 -1.5094333e-08 -384.74274 0 512774 -384.74274 -384.74274 6.9769058e-09 2.6121567e-09 9.8106555e-09 8.5079053e-09 -384.74274 0 Loop time of 0.971953 on 1 procs for 699 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.741463064 -384.742740417 -384.742740417 Force two-norm initial, final = 0.381617 1.65587e-11 Force max component initial, final = 0.367885 1.18041e-11 Final line search alpha, max atom move = 1 1.18041e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83727 | 0.83727 | 0.83727 | 0.0 | 86.14 Neigh | 0.02572 | 0.02572 | 0.02572 | 0.0 | 2.65 Comm | 0.044325 | 0.044325 | 0.044325 | 0.0 | 4.56 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.08 Other | | 0.06371 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 54 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512774 -384.69738 -384.69738 141.27595 -15.779901 33.096019 406.51172 -384.69738 0 512800 -384.6994 -384.6994 24.507923 33.14085 16.642118 23.740801 -384.6994 0 512900 -384.69956 -384.69956 -0.19243007 -0.2887782 -0.24048717 -0.048024842 -384.69956 0 513000 -384.69956 -384.69956 0.16397388 -0.34246079 0.13385098 0.70053146 -384.69956 0 513100 -384.69956 -384.69956 0.0030097931 -0.25569668 0.067603052 0.19712301 -384.69956 0 513200 -384.69956 -384.69956 0.0064062775 0.0042428338 0.0067365445 0.0082394543 -384.69956 0 513300 -384.69956 -384.69956 -7.8600711e-06 4.5661643e-05 -7.4124295e-05 4.8824386e-06 -384.69956 0 513400 -384.69956 -384.69956 -2.2548764e-07 -7.5020491e-07 -2.1694779e-07 2.9068978e-07 -384.69956 0 513497 -384.69956 -384.69956 -5.8273369e-08 -9.6289568e-08 -6.7768246e-08 -1.0762293e-08 -384.69956 0 Loop time of 1.02847 on 1 procs for 723 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.697375079 -384.699559437 -384.699559437 Force two-norm initial, final = 0.508555 1.43137e-10 Force max component initial, final = 0.489102 1.159e-10 Final line search alpha, max atom move = 1 1.159e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8513 | 0.8513 | 0.8513 | 0.0 | 82.77 Neigh | 0.026888 | 0.026888 | 0.026888 | 0.0 | 2.61 Comm | 0.039768 | 0.039768 | 0.039768 | 0.0 | 3.87 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.07 Other | | 0.1097 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 57 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513497 -384.64803 -384.64803 162.86383 -30.997457 49.659532 469.92942 -384.64803 0 513500 -384.64827 -384.64827 169.08684 147.1345 134.20251 225.92349 -384.64827 0 513600 -384.65087 -384.65087 0.36307948 -2.4382496 3.1292659 0.39822211 -384.65087 0 513700 -384.65088 -384.65088 0.3951049 0.3509215 1.0308212 -0.19642797 -384.65088 0 513800 -384.65088 -384.65088 1.1009858 0.18015547 0.82953047 2.2932715 -384.65088 0 513900 -384.65088 -384.65088 -0.028122777 -0.017207619 -0.092854116 0.025693405 -384.65088 0 514000 -384.65088 -384.65088 0.014002843 0.019172359 0.011017211 0.011818958 -384.65088 0 514100 -384.65088 -384.65088 -0.010792462 -0.010042119 -0.012732739 -0.009602526 -384.65088 0 514200 -384.65088 -384.65088 0.0060478704 0.0072796132 0.002143858 0.00872014 -384.65088 0 514300 -384.65088 -384.65088 0.00031290285 0.00048519083 0.00024704602 0.00020647171 -384.65088 0 514400 -384.65088 -384.65088 -1.5397282e-06 -1.0586278e-06 -1.6429422e-06 -1.9176145e-06 -384.65088 0 514439 -384.65088 -384.65088 7.9797411e-09 4.3286148e-08 3.3349541e-08 -5.2696466e-08 -384.65088 0 Loop time of 1.53514 on 1 procs for 942 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.648033482 -384.650877826 -384.650877826 Force two-norm initial, final = 0.589566 9.61771e-11 Force max component initial, final = 0.565524 6.34036e-11 Final line search alpha, max atom move = 1 6.34036e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3261 | 1.3261 | 1.3261 | 0.0 | 86.38 Neigh | 0.060136 | 0.060136 | 0.060136 | 0.0 | 3.92 Comm | 0.029058 | 0.029058 | 0.029058 | 0.0 | 1.89 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.07 Other | | 0.1186 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 73 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514439 -384.59786 -384.59786 170.53681 -42.112363 59.020251 494.70254 -384.59786 0 514500 -384.60088 -384.60088 -22.85236 -20.531338 -25.130692 -22.89505 -384.60088 0 514600 -384.60095 -384.60095 0.20900705 0.082713797 0.39674166 0.1475657 -384.60095 0 514700 -384.60095 -384.60095 0.15986332 0.26143801 0.02120683 0.19694511 -384.60095 0 514800 -384.60095 -384.60095 0.043425874 -0.32436571 0.51218898 -0.057545644 -384.60095 0 514900 -384.60095 -384.60095 -0.21585677 -0.17472605 -0.2728476 -0.19999665 -384.60095 0 515000 -384.60095 -384.60095 -0.048131633 -0.0024588047 -0.13906304 -0.002873054 -384.60095 0 515100 -384.60095 -384.60095 -0.025061837 0.034180863 -0.10402568 -0.0053406967 -384.60095 0 515185 -384.60095 -384.60095 -0.0034288199 -0.021844999 0.0059506817 0.0056078576 -384.60095 0 Loop time of 0.852184 on 1 procs for 746 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 = -384.597861511 -384.600950741 -384.600950741 Force two-norm initial, final = 0.622008 3.61567e-05 Force max component initial, final = 0.595486 2.63087e-05 Final line search alpha, max atom move = 1 2.63087e-05 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69874 | 0.69874 | 0.69874 | 0.0 | 81.99 Neigh | 0.04483 | 0.04483 | 0.04483 | 0.0 | 5.26 Comm | 0.036626 | 0.036626 | 0.036626 | 0.0 | 4.30 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.09 Other | | 0.07105 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515185 -384.58067 -384.58067 67.084321 25.07675 -16.489895 192.66611 -384.58067 0 515200 -384.58107 -384.58107 -4.4446454 6.759214 -8.2826542 -11.810496 -384.58107 0 515300 -384.58115 -384.58115 -0.21688917 -0.19032976 0.05369619 -0.51403394 -384.58115 0 515400 -384.58115 -384.58115 0.24572852 0.27506617 -0.069303206 0.53142259 -384.58115 0 515500 -384.58115 -384.58115 0.1194951 0.036582955 0.12049713 0.20140522 -384.58115 0 515600 -384.58115 -384.58115 0.00098032256 0.0014635326 0.0009906145 0.00048682056 -384.58115 0 515700 -384.58115 -384.58115 -9.06469e-09 -2.2737564e-08 -5.461048e-09 1.0045422e-09 -384.58115 0 515769 -384.58115 -384.58115 1.8470066e-09 1.7100865e-09 4.9359841e-09 -1.1050509e-09 -384.58115 0 Loop time of 0.751496 on 1 procs for 584 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.580666747 -384.581148558 -384.581148558 Force two-norm initial, final = 0.242461 8.08618e-12 Force max component initial, final = 0.231981 5.94422e-12 Final line search alpha, max atom move = 1 5.94422e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63831 | 0.63831 | 0.63831 | 0.0 | 84.94 Neigh | 0.021578 | 0.021578 | 0.021578 | 0.0 | 2.87 Comm | 0.018525 | 0.018525 | 0.018525 | 0.0 | 2.47 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.08 Other | | 0.07235 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515769 -384.52893 -384.52893 172.56455 -41.911013 56.553968 503.05071 -384.52893 0 515800 -384.53152 -384.53152 -0.035358628 11.649094 -5.4662064 -6.2889633 -384.53152 0 515900 -384.53174 -384.53174 -0.7469288 -0.30304163 -0.81192593 -1.1258188 -384.53174 0 516000 -384.53174 -384.53174 0.19902809 0.71105782 -0.45692594 0.3429524 -384.53174 0 516100 -384.53174 -384.53174 0.10417539 0.22594833 0.29373968 -0.20716183 -384.53174 0 516200 -384.53174 -384.53174 0.010600828 0.018505504 0.0055765539 0.0077204261 -384.53174 0 516300 -384.53174 -384.53174 0.0015849623 0.00098625782 0.0021363981 0.0016322311 -384.53174 0 516400 -384.53174 -384.53174 1.9323503e-06 4.1585041e-06 -3.7616236e-06 5.4001703e-06 -384.53174 0 516500 -384.53174 -384.53174 -1.651596e-07 -1.8717404e-07 -1.5329175e-07 -1.5501302e-07 -384.53174 0 516514 -384.53174 -384.53174 1.0169598e-08 8.9626412e-09 1.1347425e-08 1.0198728e-08 -384.53174 0 Loop time of 1.12108 on 1 procs for 745 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.528934466 -384.531740372 -384.531740372 Force two-norm initial, final = 0.631633 2.33468e-11 Force max component initial, final = 0.60577 1.36679e-11 Final line search alpha, max atom move = 1 1.36679e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90722 | 0.90722 | 0.90722 | 0.0 | 80.92 Neigh | 0.062891 | 0.062891 | 0.062891 | 0.0 | 5.61 Comm | 0.042352 | 0.042352 | 0.042352 | 0.0 | 3.78 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.08 Other | | 0.1075 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516514 -384.4847 -384.4847 158.87829 -40.673963 55.330815 461.97801 -384.4847 0 516600 -384.48729 -384.48729 8.9822089 6.4709997 12.809129 7.6664976 -384.48729 0 516700 -384.48733 -384.48733 -0.4900127 -0.88740988 -0.3049011 -0.27772712 -384.48733 0 516800 -384.48733 -384.48733 -0.38307232 -0.36280614 0.064773935 -0.85118474 -384.48733 0 516900 -384.48733 -384.48733 0.022970935 0.23912716 0.04920852 -0.21942288 -384.48733 0 517000 -384.48733 -384.48733 -0.0037355427 0.00059124758 -0.003542191 -0.0082556848 -384.48733 0 517100 -384.48733 -384.48733 -1.9175716e-07 -6.7821519e-06 4.7158836e-07 5.735292e-06 -384.48733 0 Loop time of 1.01592 on 1 procs for 586 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.48470109 -384.487328216 -384.487328216 Force two-norm initial, final = 0.580492 1.70762e-08 Force max component initial, final = 0.556474 8.17312e-09 Final line search alpha, max atom move = 1 8.17312e-09 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84457 | 0.84457 | 0.84457 | 0.0 | 83.13 Neigh | 0.09115 | 0.09115 | 0.09115 | 0.0 | 8.97 Comm | 0.030652 | 0.030652 | 0.030652 | 0.0 | 3.02 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.06 Other | | 0.04889 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517100 -384.44704 -384.44704 138.80965 -37.580555 50.313199 403.6963 -384.44704 0 517200 -384.44904 -384.44904 -10.880176 -12.722632 7.9566504 -27.874547 -384.44904 0 517300 -384.44905 -384.44905 1.9133725 1.6947624 2.5680144 1.4773409 -384.44905 0 517400 -384.44905 -384.44905 -0.01475772 -0.024618224 -0.022649705 0.0029947693 -384.44905 0 517500 -384.44905 -384.44905 -2.5374407e-06 -1.2187403e-05 -0.00010512584 0.00010970092 -384.44905 0 517590 -384.44905 -384.44905 -2.1045611e-09 -3.3265565e-09 -1.0699725e-08 7.712598e-09 -384.44905 0 Loop time of 0.610758 on 1 procs for 490 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.44704289 -384.449045777 -384.449045777 Force two-norm initial, final = 0.507576 5.99553e-11 Force max component initial, final = 0.486407 1.28947e-11 Final line search alpha, max atom move = 1 1.28947e-11 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5109 | 0.5109 | 0.5109 | 0.0 | 83.65 Neigh | 0.041925 | 0.041925 | 0.041925 | 0.0 | 6.86 Comm | 0.015774 | 0.015774 | 0.015774 | 0.0 | 2.58 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.08 Other | | 0.04162 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19483 ave 19483 max 19483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19483 Ave neighs/atom = 167.957 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517590 -384.41592 -384.41592 116.39262 -30.843882 43.321069 336.70068 -384.41592 0 517600 -384.41695 -384.41695 -45.505187 -112.68811 73.295048 -97.122499 -384.41695 0 517700 -384.4173 -384.4173 4.0014778 5.3443295 4.703636 1.956468 -384.4173 0 517800 -384.41731 -384.41731 -0.29830754 -0.1584136 -0.18428157 -0.55222745 -384.41731 0 517900 -384.41731 -384.41731 -0.23450677 -0.60002924 0.21089157 -0.31438264 -384.41731 0 518000 -384.41731 -384.41731 0.01306325 0.014896584 0.02538279 -0.0010896227 -384.41731 0 518100 -384.41731 -384.41731 0.0013294901 0.0091146783 -0.0012171847 -0.0039090233 -384.41731 0 518125 -384.41731 -384.41731 9.5730756e-06 -0.00015901677 -0.00017093382 0.00035866982 -384.41731 0 Loop time of 0.655955 on 1 procs for 535 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.415921532 -384.417311878 -384.417311878 Force two-norm initial, final = 0.423276 1.20405e-06 Force max component initial, final = 0.405787 4.3223e-07 Final line search alpha, max atom move = 1 4.3223e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55684 | 0.55684 | 0.55684 | 0.0 | 84.89 Neigh | 0.023773 | 0.023773 | 0.023773 | 0.0 | 3.62 Comm | 0.031071 | 0.031071 | 0.031071 | 0.0 | 4.74 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.08 Other | | 0.04365 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518125 -384.39199 -384.39199 90.400169 -24.082623 34.278595 261.00454 -384.39199 0 518200 -384.39281 -384.39281 -1.0446902 -0.057408347 -2.2047935 -0.87186879 -384.39281 0 518300 -384.39283 -384.39283 0.24981409 0.1618415 0.24502874 0.34257203 -384.39283 0 518400 -384.39283 -384.39283 0.033348893 0.0020284544 0.028630643 0.069387581 -384.39283 0 518500 -384.39283 -384.39283 0.0034043408 0.24394905 -0.16291573 -0.070820305 -384.39283 0 518600 -384.39283 -384.39283 5.0130997e-05 -0.00031735305 0.00035774188 0.00011000416 -384.39283 0 518700 -384.39283 -384.39283 -2.3126364e-05 -2.3627912e-05 -2.348075e-05 -2.2270429e-05 -384.39283 0 518800 -384.39283 -384.39283 -1.3526224e-07 -9.0738032e-08 -3.2724241e-07 1.2193716e-08 -384.39283 0 518880 -384.39283 -384.39283 -3.7964715e-09 -7.5063412e-10 -6.7371298e-09 -3.9016506e-09 -384.39283 0 Loop time of 0.849283 on 1 procs for 755 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.391988249 -384.392829856 -384.392829856 Force two-norm initial, final = 0.328181 1.27374e-11 Force max component initial, final = 0.314628 8.12251e-12 Final line search alpha, max atom move = 1 8.12251e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71577 | 0.71577 | 0.71577 | 0.0 | 84.28 Neigh | 0.04574 | 0.04574 | 0.04574 | 0.0 | 5.39 Comm | 0.022357 | 0.022357 | 0.022357 | 0.0 | 2.63 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.09 Other | | 0.06451 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518880 -384.37554 -384.37554 62.463927 -17.954513 23.72366 181.62263 -384.37554 0 518900 -384.37589 -384.37589 -13.871339 -4.3274933 -22.545942 -14.740582 -384.37589 0 519000 -384.37595 -384.37595 4.7279077 7.9044945 3.1246528 3.1545757 -384.37595 0 519100 -384.37595 -384.37595 0.19864099 0.39676333 0.2074173 -0.0082576605 -384.37595 0 519200 -384.37595 -384.37595 0.61642117 0.49521171 0.21297068 1.1410811 -384.37595 0 519300 -384.37595 -384.37595 -0.021305796 0.011050015 -0.024164984 -0.050802417 -384.37595 0 519400 -384.37595 -384.37595 -0.032761676 -0.064148893 -0.077220252 0.043084116 -384.37595 0 519500 -384.37595 -384.37595 0.036634517 0.058118634 0.032295758 0.019489158 -384.37595 0 519600 -384.37595 -384.37595 0.0078733786 0.0011670618 0.015149768 0.0073033056 -384.37595 0 519700 -384.37595 -384.37595 -1.4664051e-06 -5.2007299e-05 -9.9237861e-05 0.00014684594 -384.37595 0 519800 -384.37595 -384.37595 -5.1355413e-09 -1.6890647e-08 -2.2966168e-08 2.4450191e-08 -384.37595 0 519865 -384.37595 -384.37595 1.2930476e-08 1.9676989e-08 -8.9884973e-09 2.8102936e-08 -384.37595 0 Loop time of 1.70732 on 1 procs for 985 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.375536157 -384.375949757 -384.375949757 Force two-norm initial, final = 0.228484 4.30718e-11 Force max component initial, final = 0.218975 3.38812e-11 Final line search alpha, max atom move = 1 3.38812e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4949 | 1.4949 | 1.4949 | 0.0 | 87.56 Neigh | 0.02051 | 0.02051 | 0.02051 | 0.0 | 1.20 Comm | 0.046518 | 0.046518 | 0.046518 | 0.0 | 2.72 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.06 Other | | 0.1441 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519865 -384.36615 -384.36615 35.854427 -9.108369 13.339796 103.33186 -384.36615 0 519900 -384.36627 -384.36627 -6.2953442 -6.5908639 -5.5007591 -6.7944097 -384.36627 0 520000 -384.36628 -384.36628 0.66197181 0.1427709 0.95380834 0.88933619 -384.36628 0 520100 -384.36628 -384.36628 0.2356581 0.20656009 0.47648405 0.023930168 -384.36628 0 520200 -384.36628 -384.36628 0.059881717 0.10312551 -0.013833829 0.090353468 -384.36628 0 520300 -384.36628 -384.36628 0.011695267 0.02540691 -0.010393593 0.020072483 -384.36628 0 520400 -384.36628 -384.36628 -0.0027715059 0.00077001268 0.012483748 -0.021568278 -384.36628 0 520500 -384.36628 -384.36628 0.00064572613 -0.010673581 0.0085389675 0.004071792 -384.36628 0 520503 -384.36628 -384.36628 -7.2073906e-05 -0.01464349 -0.0010267701 0.015454039 -384.36628 0 Loop time of 0.940531 on 1 procs for 638 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.366148254 -384.366284156 -384.366284156 Force two-norm initial, final = 0.129826 2.60862e-05 Force max component initial, final = 0.124598 1.86342e-05 Final line search alpha, max atom move = 1 1.86342e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81139 | 0.81139 | 0.81139 | 0.0 | 86.27 Neigh | 0.013343 | 0.013343 | 0.013343 | 0.0 | 1.42 Comm | 0.020491 | 0.020491 | 0.020491 | 0.0 | 2.18 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.08 Other | | 0.09441 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 520503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520503 -384.36397 -384.36397 8.6669301 -0.37511858 3.1132177 23.262691 -384.36397 0 520600 -384.36398 -384.36398 -0.054292 -0.045387268 -0.020704584 -0.096784147 -384.36398 0 520700 -384.36398 -384.36398 -0.033118479 -0.048818326 -0.0036622541 -0.046874855 -384.36398 0 520800 -384.36398 -384.36398 -0.045005929 0.010910828 -0.094586774 -0.051341841 -384.36398 0 520900 -384.36398 -384.36398 0.012010441 0.02621905 0.032255864 -0.022443592 -384.36398 0 520922 -384.36398 -384.36398 0.0002618704 -0.022710848 -0.001040527 0.024536987 -384.36398 0 Loop time of 0.490735 on 1 procs for 419 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 = -384.363967005 -384.363980372 -384.363980372 Force two-norm initial, final = 0.0298332 4.04915e-05 Force max component initial, final = 0.0280523 2.95888e-05 Final line search alpha, max atom move = 1 2.95888e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42542 | 0.42542 | 0.42542 | 0.0 | 86.69 Neigh | 0.0064938 | 0.0064938 | 0.0064938 | 0.0 | 1.32 Comm | 0.013496 | 0.013496 | 0.013496 | 0.0 | 2.75 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.10 Other | | 0.04477 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 520922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520922 -384.36946 -384.36946 -20.102105 5.4874222 -7.7835019 -58.010235 -384.36946 0 521000 -384.36951 -384.36951 -0.01764468 -0.3489247 0.82700307 -0.53101241 -384.36951 0 521100 -384.36951 -384.36951 -0.22502288 -0.078672474 0.30554328 -0.90193945 -384.36951 0 521200 -384.36951 -384.36951 -0.11414976 -0.22290199 -0.10537189 -0.01417539 -384.36951 0 521300 -384.36951 -384.36951 0.0084326905 0.02460764 0.034833814 -0.034143383 -384.36951 0 521400 -384.36951 -384.36951 0.00078893587 0.0010216561 0.0012582407 8.6910768e-05 -384.36951 0 521500 -384.36951 -384.36951 1.9507143e-08 -4.4131601e-09 3.8852046e-07 -3.2558587e-07 -384.36951 0 521600 -384.36951 -384.36951 -2.2386862e-09 -2.9369337e-09 -1.4416301e-09 -2.3374948e-09 -384.36951 0 521645 -384.36951 -384.36951 -1.9854551e-09 6.7995538e-10 -3.0107366e-09 -3.6255839e-09 -384.36951 0 Loop time of 0.887705 on 1 procs for 723 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 = -384.369464375 -384.369513465 -384.369513465 Force two-norm initial, final = 0.0732138 6.19793e-12 Force max component initial, final = 0.0699551 4.37218e-12 Final line search alpha, max atom move = 1 4.37218e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76348 | 0.76348 | 0.76348 | 0.0 | 86.01 Neigh | 0.019642 | 0.019642 | 0.019642 | 0.0 | 2.21 Comm | 0.0237 | 0.0237 | 0.0237 | 0.0 | 2.67 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.10 Other | | 0.07981 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521645 -384.38164 -384.38164 -44.157605 16.638535 -17.050524 -132.06082 -384.38164 0 521700 -384.38186 -384.38186 -5.5050339 5.47861 -15.04475 -6.9489615 -384.38186 0 521800 -384.38187 -384.38187 0.75470581 1.3253443 -0.15323251 1.0920056 -384.38187 0 521900 -384.38187 -384.38187 -0.16959665 0.026725909 -0.52787408 -0.0076417726 -384.38187 0 522000 -384.38187 -384.38187 0.003475841 -0.0017917718 0.0048283707 0.0073909241 -384.38187 0 522100 -384.38187 -384.38187 0.026916759 0.0073345346 0.031751739 0.041664005 -384.38187 0 522200 -384.38187 -384.38187 0.00041180562 0.0011988243 -0.0001540078 0.00019060036 -384.38187 0 522300 -384.38187 -384.38187 -2.2287665e-05 0.00083655353 0.0012793157 -0.0021827322 -384.38187 0 522321 -384.38187 -384.38187 4.0057597e-05 -0.0006966884 0.00093166246 -0.00011480127 -384.38187 0 Loop time of 0.81224 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.381635787 -384.381869945 -384.381869945 Force two-norm initial, final = 0.166675 2.4528e-06 Force max component initial, final = 0.159247 1.12337e-06 Final line search alpha, max atom move = 1 1.12337e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70189 | 0.70189 | 0.70189 | 0.0 | 86.41 Neigh | 0.012984 | 0.012984 | 0.012984 | 0.0 | 1.60 Comm | 0.022373 | 0.022373 | 0.022373 | 0.0 | 2.75 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.10 Other | | 0.07405 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522321 -384.40186 -384.40186 -72.857638 19.468181 -28.911651 -209.12944 -384.40186 0 522400 -384.40244 -384.40244 -0.97770071 -1.6160002 -0.68677629 -0.63032564 -384.40244 0 522500 -384.40244 -384.40244 0.052354358 0.046850037 0.14819473 -0.037981693 -384.40244 0 522600 -384.40244 -384.40244 0.0055888023 0.010957591 0.001014531 0.0047942851 -384.40244 0 522700 -384.40244 -384.40244 9.7855851e-08 6.4330816e-07 -5.2153333e-07 1.7179272e-07 -384.40244 0 522756 -384.40244 -384.40244 8.4001343e-08 1.2338505e-07 1.4284141e-07 -1.422243e-08 -384.40244 0 Loop time of 0.597607 on 1 procs for 435 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.401863397 -384.402443532 -384.402443532 Force two-norm initial, final = 0.263127 2.54636e-10 Force max component initial, final = 0.252158 1.72209e-10 Final line search alpha, max atom move = 1 1.72209e-10 Iterations, force evaluations = 435 869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50388 | 0.50388 | 0.50388 | 0.0 | 84.32 Neigh | 0.030503 | 0.030503 | 0.030503 | 0.0 | 5.10 Comm | 0.016118 | 0.016118 | 0.016118 | 0.0 | 2.70 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.09 Other | | 0.04651 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522756 -384.42972 -384.42972 -98.641057 23.278752 -37.782431 -281.41949 -384.42972 0 522800 -384.43071 -384.43071 12.440788 17.35617 9.6972284 10.268965 -384.43071 0 522900 -384.43077 -384.43077 1.2646013 0.43066442 3.4012361 -0.038096651 -384.43077 0 523000 -384.43077 -384.43077 0.5988981 0.7081003 1.1598128 -0.071218811 -384.43077 0 523100 -384.43077 -384.43077 0.76015143 0.8832738 1.4818187 -0.08463819 -384.43077 0 523200 -384.43077 -384.43077 -0.068098149 -0.068453866 -0.091663789 -0.044176793 -384.43077 0 523300 -384.43077 -384.43077 -0.0010656975 -0.007438582 0.0097923731 -0.0055508836 -384.43077 0 523400 -384.43077 -384.43077 -0.001100904 -0.00046697134 -0.0015355887 -0.0013001519 -384.43077 0 523500 -384.43077 -384.43077 7.1960299e-08 -1.3674557e-06 1.1772752e-06 4.0606142e-07 -384.43077 0 523600 -384.43077 -384.43077 -3.1417969e-08 -3.7788043e-08 -9.452268e-09 -4.7013597e-08 -384.43077 0 523601 -384.43077 -384.43077 -8.3263838e-10 -6.8974905e-09 -7.5768474e-10 5.1572601e-09 -384.43077 0 Loop time of 1.11083 on 1 procs for 845 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.429724124 -384.430772899 -384.430772899 Force two-norm initial, final = 0.353477 1.26017e-11 Force max component initial, final = 0.339272 8.31304e-12 Final line search alpha, max atom move = 1 8.31304e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92609 | 0.92609 | 0.92609 | 0.0 | 83.37 Neigh | 0.033672 | 0.033672 | 0.033672 | 0.0 | 3.03 Comm | 0.029466 | 0.029466 | 0.029466 | 0.0 | 2.65 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.09 Other | | 0.1203 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523601 -384.46427 -384.46427 -119.40898 28.754179 -44.247077 -342.73403 -384.46427 0 523700 -384.46583 -384.46583 -1.579441 9.4112664 -1.0691742 -13.080415 -384.46583 0 523800 -384.46586 -384.46586 0.2533962 0.076710055 0.47212857 0.21134996 -384.46586 0 523900 -384.46586 -384.46586 -1.0318658 -1.2247898 -1.3182783 -0.55252939 -384.46586 0 524000 -384.46586 -384.46586 0.04815156 0.062944174 0.054349928 0.027160578 -384.46586 0 524100 -384.46586 -384.46586 0.00014892391 0.00029600276 3.4115956e-05 0.00011665301 -384.46586 0 524178 -384.46586 -384.46586 0.00043693028 0.00029047312 0.00049872378 0.00052159394 -384.46586 0 Loop time of 0.794516 on 1 procs for 577 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.464270773 -384.465860547 -384.465860547 Force two-norm initial, final = 0.430483 9.39047e-07 Force max component initial, final = 0.41311 6.28754e-07 Final line search alpha, max atom move = 1 6.28754e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66766 | 0.66766 | 0.66766 | 0.0 | 84.03 Neigh | 0.038861 | 0.038861 | 0.038861 | 0.0 | 4.89 Comm | 0.021839 | 0.021839 | 0.021839 | 0.0 | 2.75 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.09 Other | | 0.06531 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524178 -384.50532 -384.50532 -138.46434 31.838219 -49.774156 -397.45708 -384.50532 0 524200 -384.5072 -384.5072 7.5953245 11.140679 19.839615 -8.1943212 -384.5072 0 524300 -384.50748 -384.50748 -1.8265004 -1.3184521 -1.6769192 -2.4841298 -384.50748 0 524400 -384.50749 -384.50749 -0.41835716 -1.1842841 -0.46813452 0.39734714 -384.50749 0 524500 -384.50749 -384.50749 0.033844635 0.14017812 0.03636413 -0.075008348 -384.50749 0 524600 -384.50749 -384.50749 5.3568254e-07 -3.7874178e-05 -3.3335305e-05 7.2816531e-05 -384.50749 0 524683 -384.50749 -384.50749 1.1354694e-08 1.0607379e-08 1.6100977e-08 7.3557268e-09 -384.50749 0 Loop time of 0.66806 on 1 procs for 505 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 = -384.505320283 -384.507491884 -384.507491884 Force two-norm initial, final = 0.498992 2.7156e-11 Force max component initial, final = 0.478957 1.9398e-11 Final line search alpha, max atom move = 1 1.9398e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55074 | 0.55074 | 0.55074 | 0.0 | 82.44 Neigh | 0.039626 | 0.039626 | 0.039626 | 0.0 | 5.93 Comm | 0.019492 | 0.019492 | 0.019492 | 0.0 | 2.92 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.10 Other | | 0.05744 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524683 -384.5518 -384.5518 -152.58654 34.185818 -52.402648 -439.54278 -384.5518 0 524700 -384.55425 -384.55425 116.82409 138.45908 155.33372 56.679483 -384.55425 0 524800 -384.55466 -384.55466 -3.8125501 -4.4472567 -1.6148946 -5.3754991 -384.55466 0 524900 -384.55467 -384.55467 -0.59113318 -0.74748421 -0.017688784 -1.0082266 -384.55467 0 525000 -384.55467 -384.55467 -0.13593753 -0.17096445 0.27710762 -0.51395577 -384.55467 0 525100 -384.55467 -384.55467 0.0094643071 -0.031790405 -0.05387951 0.11406284 -384.55467 0 525200 -384.55467 -384.55467 -0.0021757937 -0.0072463968 0.0039954724 -0.0032764567 -384.55467 0 525300 -384.55467 -384.55467 5.5912869e-06 1.6772567e-06 -9.808317e-05 0.00011317977 -384.55467 0 525400 -384.55467 -384.55467 -2.5782829e-07 5.2596967e-07 -1.1317918e-07 -1.1862754e-06 -384.55467 0 525500 -384.55467 -384.55467 -6.4337845e-09 -4.0908561e-09 -2.8708503e-09 -1.2339647e-08 -384.55467 0 525588 -384.55467 -384.55467 -1.9949645e-08 -4.7126997e-09 -2.257687e-08 -3.2559367e-08 -384.55467 0 Loop time of 1.10426 on 1 procs for 905 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.551802074 -384.554672369 -384.554672369 Force two-norm initial, final = 0.551558 4.81337e-11 Force max component initial, final = 0.52953 3.9231e-11 Final line search alpha, max atom move = 1 3.9231e-11 Iterations, force evaluations = 905 1813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93003 | 0.93003 | 0.93003 | 0.0 | 84.22 Neigh | 0.041775 | 0.041775 | 0.041775 | 0.0 | 3.78 Comm | 0.032116 | 0.032116 | 0.032116 | 0.0 | 2.91 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.10 Other | | 0.09907 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525588 -384.60238 -384.60238 -160.95334 33.147379 -51.460805 -464.54661 -384.60238 0 525600 -384.60465 -384.60465 216.89738 142.70597 393.44027 114.5459 -384.60465 0 525700 -384.60544 -384.60544 -6.786224 -5.9628851 -6.4688408 -7.9269461 -384.60544 0 525800 -384.60544 -384.60544 1.4074339 2.3099863 -0.632414 2.5447294 -384.60544 0 525900 -384.60544 -384.60544 0.14227101 0.1880223 0.05099236 0.18779839 -384.60544 0 526000 -384.60544 -384.60544 -0.013277758 -0.010226552 -0.057511501 0.027904777 -384.60544 0 526100 -384.60544 -384.60544 -0.0032898455 -0.0064036148 0.00015584705 -0.0036217689 -384.60544 0 526200 -384.60544 -384.60544 2.7033057e-05 -1.2663618e-05 8.4861276e-05 8.9015118e-06 -384.60544 0 526300 -384.60544 -384.60544 1.7266531e-07 2.4968591e-07 1.0831319e-07 1.5999682e-07 -384.60544 0 526400 -384.60544 -384.60544 -1.7649025e-08 -2.0650111e-08 -1.7032192e-08 -1.5264772e-08 -384.60544 0 526402 -384.60544 -384.60544 2.1304871e-08 2.978976e-08 1.7594063e-08 1.6530791e-08 -384.60544 0 Loop time of 0.977024 on 1 procs for 814 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.602379733 -384.605443411 -384.605443411 Force two-norm initial, final = 0.58241 4.64586e-11 Force max component initial, final = 0.559491 3.58598e-11 Final line search alpha, max atom move = 1 3.58598e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82868 | 0.82868 | 0.82868 | 0.0 | 84.82 Neigh | 0.031641 | 0.031641 | 0.031641 | 0.0 | 3.24 Comm | 0.027866 | 0.027866 | 0.027866 | 0.0 | 2.85 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.02 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.10 Other | | 0.08766 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526402 -384.6548 -384.6548 -163.35718 23.745922 -46.453701 -467.36375 -384.6548 0 526500 -384.65793 -384.65793 -12.384867 2.2947903 -23.980867 -15.468525 -384.65793 0 526600 -384.65794 -384.65794 0.35914948 -0.79313835 0.6639315 1.2066553 -384.65794 0 526700 -384.65794 -384.65794 0.80065611 1.4457445 1.7938533 -0.83762954 -384.65794 0 526800 -384.65794 -384.65794 0.41926215 0.42977667 0.62171921 0.20629057 -384.65794 0 526900 -384.65794 -384.65794 6.7086602e-05 -0.0013280673 0.00071443467 0.00081489242 -384.65794 0 527000 -384.65794 -384.65794 1.8787207e-06 1.5448978e-06 2.260784e-06 1.8304804e-06 -384.65794 0 527035 -384.65794 -384.65794 -4.6693646e-09 1.8455721e-08 -2.1132243e-08 -1.1331572e-08 -384.65794 0 Loop time of 0.793006 on 1 procs for 633 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 = -384.654796085 -384.657944056 -384.657944056 Force two-norm initial, final = 0.584928 9.34618e-11 Force max component initial, final = 0.562718 2.54373e-11 Final line search alpha, max atom move = 1 2.54373e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65784 | 0.65784 | 0.65784 | 0.0 | 82.96 Neigh | 0.044132 | 0.044132 | 0.044132 | 0.0 | 5.57 Comm | 0.022915 | 0.022915 | 0.022915 | 0.0 | 2.89 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.09 Other | | 0.06727 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527035 -384.70552 -384.70552 -154.37637 12.867284 -35.167224 -440.82918 -384.70552 0 527100 -384.7083 -384.7083 -1.8129135 -0.7826989 -2.3597688 -2.2962728 -384.7083 0 527200 -384.70836 -384.70836 -0.085997483 -0.090884222 -0.093763807 -0.07334442 -384.70836 0 527300 -384.70836 -384.70836 -0.29504071 -0.61330226 -0.29232457 0.020504689 -384.70836 0 527400 -384.70836 -384.70836 0.085676097 -0.00087129613 0.074513179 0.18338641 -384.70836 0 527500 -384.70836 -384.70836 -0.02687236 -0.061827779 -0.020354159 0.0015648566 -384.70836 0 527600 -384.70836 -384.70836 0.00029943348 -0.00012602606 0.00045151717 0.00057280933 -384.70836 0 527700 -384.70836 -384.70836 5.7136935e-05 0.00056316738 -0.00019611654 -0.00019564004 -384.70836 0 527743 -384.70836 -384.70836 1.2878586e-05 -0.00023607801 0.00011301146 0.0001617023 -384.70836 0 Loop time of 0.908213 on 1 procs for 708 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 = -384.70552325 -384.708359758 -384.708359758 Force two-norm initial, final = 0.550703 3.75762e-07 Force max component initial, final = 0.530617 2.84026e-07 Final line search alpha, max atom move = 1 2.84026e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76086 | 0.76086 | 0.76086 | 0.0 | 83.78 Neigh | 0.039178 | 0.039178 | 0.039178 | 0.0 | 4.31 Comm | 0.029065 | 0.029065 | 0.029065 | 0.0 | 3.20 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.10 Other | | 0.078 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527743 -384.75034 -384.75034 -133.83182 -2.9859312 -17.490557 -381.01896 -384.75034 0 527800 -384.75276 -384.75276 1.6093462 0.29874007 -0.033560004 4.5628585 -384.75276 0 527900 -384.75283 -384.75283 1.0800228 -0.081789094 0.18101425 3.1408431 -384.75283 0 528000 -384.75283 -384.75283 -1.7042331 -1.9557861 -2.114241 -1.0426721 -384.75283 0 528100 -384.75283 -384.75283 -0.24404907 -0.32172137 0.65788753 -1.0683134 -384.75283 0 528200 -384.75283 -384.75283 -0.00054719272 -0.0037547111 0.0021197806 -6.6476406e-06 -384.75283 0 528300 -384.75283 -384.75283 -1.2238185e-06 -1.56906e-05 -2.2815724e-05 3.4834869e-05 -384.75283 0 528400 -384.75283 -384.75283 1.2118435e-07 3.6289986e-07 -2.242164e-08 2.3074821e-08 -384.75283 0 528414 -384.75283 -384.75283 1.0335875e-07 1.7642734e-07 5.8924099e-08 7.4724794e-08 -384.75283 0 Loop time of 0.814272 on 1 procs for 671 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 = -384.750341489 -384.752829845 -384.752829845 Force two-norm initial, final = 0.475188 2.50633e-10 Force max component initial, final = 0.458506 2.12223e-10 Final line search alpha, max atom move = 1 2.12223e-10 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67941 | 0.67941 | 0.67941 | 0.0 | 83.44 Neigh | 0.037375 | 0.037375 | 0.037375 | 0.0 | 4.59 Comm | 0.023617 | 0.023617 | 0.023617 | 0.0 | 2.90 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.09 Other | | 0.07293 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528414 -384.78498 -384.78498 -101.05364 -21.587377 6.1696045 -287.74314 -384.78498 0 528500 -384.78655 -384.78655 2.8210118 2.9631827 1.8494004 3.6504524 -384.78655 0 528600 -384.78655 -384.78655 -0.063676904 -0.4874903 0.48993636 -0.19347678 -384.78655 0 528700 -384.78655 -384.78655 0.82749385 1.1138097 0.55073541 0.81793644 -384.78655 0 528800 -384.78655 -384.78655 0.46327352 0.43176604 0.7277038 0.23035072 -384.78655 0 528900 -384.78655 -384.78655 -0.05588704 0.22988222 -0.033622913 -0.36392042 -384.78655 0 529000 -384.78655 -384.78655 -0.040010452 -0.029374843 -0.025729677 -0.064926837 -384.78655 0 529100 -384.78655 -384.78655 -0.0080394032 -0.027210391 -0.0022369306 0.0053291124 -384.78655 0 529200 -384.78655 -384.78655 -3.6805828e-05 -0.00067256486 0.00066596538 -0.000103818 -384.78655 0 529300 -384.78655 -384.78655 -7.0642107e-07 -9.3304417e-07 -7.4597048e-07 -4.4024857e-07 -384.78655 0 529362 -384.78655 -384.78655 8.1575275e-10 -1.2560012e-09 -1.8509064e-09 5.5541658e-09 -384.78655 0 Loop time of 1.4854 on 1 procs for 948 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.784979438 -384.786554834 -384.786554834 Force two-norm initial, final = 0.35979 9.24399e-12 Force max component initial, final = 0.346186 6.68331e-12 Final line search alpha, max atom move = 1 6.68331e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2875 | 1.2875 | 1.2875 | 0.0 | 86.68 Neigh | 0.041465 | 0.041465 | 0.041465 | 0.0 | 2.79 Comm | 0.052751 | 0.052751 | 0.052751 | 0.0 | 3.55 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.07 Other | | 0.1026 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529362 -384.80589 -384.80589 -60.951038 -48.781504 33.909963 -167.98157 -384.80589 0 529400 -384.80628 -384.80628 -0.40613086 -10.206661 3.199784 5.7884841 -384.80628 0 529500 -384.80632 -384.80632 0.43604441 0.78156887 4.6910208 -4.1644564 -384.80632 0 529600 -384.80632 -384.80632 0.39766315 0.4093486 0.53255762 0.25108322 -384.80632 0 529700 -384.80632 -384.80632 0.63780048 0.80115322 0.1185522 0.99369603 -384.80632 0 529800 -384.80632 -384.80632 -0.0065066629 0.036403744 -0.080591274 0.024667541 -384.80632 0 529900 -384.80632 -384.80632 0.00010705837 0.00017944421 0.00029464673 -0.00015291584 -384.80632 0 530000 -384.80632 -384.80632 -1.5451008e-05 -2.517019e-05 -1.3916937e-05 -7.2658963e-06 -384.80632 0 530100 -384.80632 -384.80632 -4.9731365e-10 -7.5022485e-09 -9.9517016e-09 1.5962009e-08 -384.80632 0 530136 -384.80632 -384.80632 -2.4010717e-08 -2.191504e-08 -1.8357457e-08 -3.1759654e-08 -384.80632 0 Loop time of 1.25463 on 1 procs for 774 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.805888898 -384.806321731 -384.806321731 Force two-norm initial, final = 0.221634 5.20984e-11 Force max component initial, final = 0.202068 3.82077e-11 Final line search alpha, max atom move = 1 3.82077e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0776 | 1.0776 | 1.0776 | 0.0 | 85.89 Neigh | 0.02244 | 0.02244 | 0.02244 | 0.0 | 1.79 Comm | 0.034975 | 0.034975 | 0.034975 | 0.0 | 2.79 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.07 Other | | 0.1186 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530136 -384.8106 -384.8106 -14.804449 -70.834673 62.011107 -35.589782 -384.8106 0 530200 -384.81065 -384.81065 -1.0160574 -2.1016596 -0.35796568 -0.58854679 -384.81065 0 530300 -384.81065 -384.81065 -0.081465126 0.89317782 -0.60035167 -0.53722152 -384.81065 0 530400 -384.81065 -384.81065 -0.60093898 -0.42380737 -0.15195719 -1.2270524 -384.81065 0 530500 -384.81065 -384.81065 -0.060303974 -0.070206201 -0.055215904 -0.055489818 -384.81065 0 530600 -384.81065 -384.81065 0.0018226473 0.0019260932 0.0017288179 0.0018130307 -384.81065 0 530700 -384.81065 -384.81065 5.3575936e-07 -2.8367863e-05 2.219922e-05 7.7759205e-06 -384.81065 0 530722 -384.81065 -384.81065 -2.5891509e-07 -5.204748e-07 -3.1613423e-06 2.9050718e-06 -384.81065 0 Loop time of 0.981337 on 1 procs for 586 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.810601278 -384.810647988 -384.810647988 Force two-norm initial, final = 0.122213 7.86289e-09 Force max component initial, final = 0.0852008 3.80192e-09 Final line search alpha, max atom move = 1 3.80192e-09 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91104 | 0.91104 | 0.91104 | 0.0 | 92.84 Neigh | 0.00337 | 0.00337 | 0.00337 | 0.0 | 0.34 Comm | 0.015663 | 0.015663 | 0.015663 | 0.0 | 1.60 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.06 Other | | 0.05056 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530722 -384.80045 -384.80045 29.092221 -91.904599 86.10333 93.077931 -384.80045 0 530800 -384.80061 -384.80061 -0.538512 -0.99724791 -0.50708045 -0.11120763 -384.80061 0 530900 -384.80061 -384.80061 -0.81485312 -1.3841814 -0.60005111 -0.46032681 -384.80061 0 531000 -384.80061 -384.80061 -0.7149987 -0.26584846 -1.280404 -0.59874361 -384.80061 0 531100 -384.80061 -384.80061 0.14595768 -0.84264681 -0.14359685 1.4241167 -384.80061 0 531200 -384.80061 -384.80061 -0.054673093 0.020171341 -0.15046455 -0.03372607 -384.80061 0 531300 -384.80061 -384.80061 -0.24303527 -0.3778076 -0.11687719 -0.23442102 -384.80061 0 531400 -384.80061 -384.80061 -0.054018129 -0.079455621 0.0034046398 -0.086003407 -384.80061 0 531500 -384.80061 -384.80061 0.0054407742 0.027910948 0.094975029 -0.10656365 -384.80061 0 531600 -384.80061 -384.80061 -4.0368098e-06 -8.7881363e-06 -5.6548497e-06 2.3325567e-06 -384.80061 0 531700 -384.80061 -384.80061 4.0147722e-08 2.3720244e-08 2.9923462e-08 6.679946e-08 -384.80061 0 531774 -384.80061 -384.80061 -1.4916581e-09 -1.585225e-08 2.2261044e-08 -1.0883768e-08 -384.80061 0 Loop time of 1.23677 on 1 procs for 1052 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.800450157 -384.800612861 -384.800612861 Force two-norm initial, final = 0.191268 3.57145e-11 Force max component initial, final = 0.111953 2.67723e-11 Final line search alpha, max atom move = 1 2.67723e-11 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.089 | 1.089 | 1.089 | 0.0 | 88.05 Neigh | 0.0053611 | 0.0053611 | 0.0053611 | 0.0 | 0.43 Comm | 0.028071 | 0.028071 | 0.028071 | 0.0 | 2.27 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.02 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.08 Other | | 0.1131 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 531774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531774 -384.7773 -384.7773 70.564521 -97.465726 104.78824 204.37105 -384.7773 0 531800 -384.77785 -384.77785 10.969588 11.962314 -3.0660069 24.012457 -384.77785 0 531900 -384.77791 -384.77791 -0.012892693 -0.051539065 0.044571559 -0.031710574 -384.77791 0 532000 -384.77791 -384.77791 0.051944226 0.11304152 -0.075099177 0.11789033 -384.77791 0 532100 -384.77791 -384.77791 -0.00046743319 0.00054063763 -0.0011893845 -0.00075355273 -384.77791 0 532200 -384.77791 -384.77791 -9.8413838e-08 -1.2974481e-07 -1.2800196e-07 -3.7494748e-08 -384.77791 0 532254 -384.77791 -384.77791 8.5158975e-10 3.1716132e-09 -1.1406818e-09 5.2383786e-10 -384.77791 0 Loop time of 0.645162 on 1 procs for 480 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.777303423 -384.777911726 -384.777911726 Force two-norm initial, final = 0.307582 5.96916e-12 Force max component initial, final = 0.245825 3.81633e-12 Final line search alpha, max atom move = 1 3.81633e-12 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52164 | 0.52164 | 0.52164 | 0.0 | 80.85 Neigh | 0.042555 | 0.042555 | 0.042555 | 0.0 | 6.60 Comm | 0.01836 | 0.01836 | 0.01836 | 0.0 | 2.85 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.09 Other | | 0.06191 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532254 -384.74647 -384.74647 96.715311 -101.01361 113.49764 277.6619 -384.74647 0 532300 -384.74749 -384.74749 -53.198948 -70.638613 -60.862919 -28.095313 -384.74749 0 532400 -384.74753 -384.74753 -0.27608369 0.84254846 1.0403073 -2.7111068 -384.74753 0 532500 -384.74753 -384.74753 0.039530035 -0.27428563 -0.11479405 0.50766978 -384.74753 0 532600 -384.74753 -384.74753 0.11126053 0.11882491 0.060280816 0.15467585 -384.74753 0 532700 -384.74753 -384.74753 -0.0053882851 -0.010857238 -0.0016501201 -0.0036574976 -384.74753 0 532800 -384.74753 -384.74753 -0.00097116531 -0.0015009248 -0.0012385249 -0.00017404631 -384.74753 0 532900 -384.74753 -384.74753 -0.00047504983 0.00097110673 -0.0028204829 0.00042422666 -384.74753 0 533000 -384.74753 -384.74753 1.5836524e-06 -5.6566416e-07 7.6774195e-06 -2.3607983e-06 -384.74753 0 533045 -384.74753 -384.74753 -2.8769574e-08 -3.4792582e-08 -3.6724706e-08 -1.4791433e-08 -384.74753 0 Loop time of 1.12668 on 1 procs for 791 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.746465854 -384.747533323 -384.747533323 Force two-norm initial, final = 0.391395 7.83661e-11 Force max component initial, final = 0.334016 4.41784e-11 Final line search alpha, max atom move = 1 4.41784e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94404 | 0.94404 | 0.94404 | 0.0 | 83.79 Neigh | 0.036585 | 0.036585 | 0.036585 | 0.0 | 3.25 Comm | 0.028023 | 0.028023 | 0.028023 | 0.0 | 2.49 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.08 Other | | 0.117 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 72 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533045 -384.71265 -384.71265 108.74646 -98.283961 112.30949 312.21385 -384.71265 0 533100 -384.71395 -384.71395 -13.01849 -3.1375819 -18.016206 -17.901682 -384.71395 0 533200 -384.71397 -384.71397 1.7515426 3.5728459 0.34014318 1.3416387 -384.71397 0 533300 -384.71397 -384.71397 0.80047004 1.3279822 -0.36653698 1.4399649 -384.71397 0 533400 -384.71397 -384.71397 -0.016245498 0.26699089 0.046782494 -0.36250988 -384.71397 0 533500 -384.71397 -384.71397 0.015279151 0.057887176 -0.0058081387 -0.0062415844 -384.71397 0 533600 -384.71397 -384.71397 0.001659492 0.013537771 -0.004544691 -0.0040146035 -384.71397 0 533700 -384.71397 -384.71397 3.100022e-05 0.00023189373 6.3381739e-05 -0.00020227481 -384.71397 0 533800 -384.71397 -384.71397 -9.8682302e-08 1.2492697e-07 -9.8196996e-07 5.6099608e-07 -384.71397 0 533821 -384.71397 -384.71397 -8.8224668e-10 -1.8959795e-09 -2.8146526e-09 2.063892e-09 -384.71397 0 Loop time of 0.946616 on 1 procs for 776 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.71265092 -384.713973272 -384.713973272 Force two-norm initial, final = 0.428559 8.30877e-12 Force max component initial, final = 0.375634 3.38655e-12 Final line search alpha, max atom move = 1 3.38655e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80171 | 0.80171 | 0.80171 | 0.0 | 84.69 Neigh | 0.032197 | 0.032197 | 0.032197 | 0.0 | 3.40 Comm | 0.027204 | 0.027204 | 0.027204 | 0.0 | 2.87 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.10 Other | | 0.08439 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533821 -384.67915 -384.67915 110.44539 -89.05295 104.89316 315.49595 -384.67915 0 533900 -384.68046 -384.68046 -6.5608173 -22.106121 -14.74791 17.17158 -384.68046 0 534000 -384.68048 -384.68048 0.14665618 -0.011813807 0.183818 0.26796435 -384.68048 0 534100 -384.68048 -384.68048 0.10512089 0.2080375 0.10374999 0.00357519 -384.68048 0 534200 -384.68048 -384.68048 -0.0087612226 0.027806166 0.067725825 -0.12181566 -384.68048 0 534300 -384.68048 -384.68048 -0.067590414 -0.08609372 -0.096847674 -0.019829849 -384.68048 0 534400 -384.68048 -384.68048 -0.0063077652 0.030892952 0.012026948 -0.061843196 -384.68048 0 534500 -384.68048 -384.68048 -0.0021976411 -0.0047375273 0.00044052108 -0.0022959172 -384.68048 0 534600 -384.68048 -384.68048 -2.1670009e-07 -1.1269957e-05 1.1959118e-05 -1.3392614e-06 -384.68048 0 534700 -384.68048 -384.68048 1.3829623e-08 2.0632033e-08 3.731163e-09 1.7125673e-08 -384.68048 0 534758 -384.68048 -384.68048 2.6043243e-09 1.645988e-09 4.0289191e-09 2.1380658e-09 -384.68048 0 Loop time of 1.14258 on 1 procs for 937 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 = -384.679151973 -384.680478141 -384.680478141 Force two-norm initial, final = 0.426507 6.42411e-12 Force max component initial, final = 0.379644 4.84848e-12 Final line search alpha, max atom move = 1 4.84848e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97022 | 0.97022 | 0.97022 | 0.0 | 84.92 Neigh | 0.033954 | 0.033954 | 0.033954 | 0.0 | 2.97 Comm | 0.032112 | 0.032112 | 0.032112 | 0.0 | 2.81 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.09 Other | | 0.105 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534758 -384.6487 -384.6487 102.49712 -76.065383 91.99044 291.5663 -384.6487 0 534800 -384.64976 -384.64976 0.43559001 0.64621393 11.734664 -11.074108 -384.64976 0 534900 -384.64982 -384.64982 -0.22554512 0.54186808 -2.7678631 1.5493597 -384.64982 0 535000 -384.64982 -384.64982 0.011545305 0.052668868 0.05066352 -0.068696474 -384.64982 0 535100 -384.64982 -384.64982 0.00026350573 -0.0010286469 0.002632343 -0.00081317889 -384.64982 0 535105 -384.64982 -384.64982 -0.013493818 -0.016448415 -0.013692653 -0.010340386 -384.64982 0 Loop time of 0.611383 on 1 procs for 347 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.648701308 -384.649822561 -384.649822561 Force two-norm initial, final = 0.390501 2.93806e-05 Force max component initial, final = 0.350909 1.98031e-05 Final line search alpha, max atom move = 1 1.98031e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51098 | 0.51098 | 0.51098 | 0.0 | 83.58 Neigh | 0.048711 | 0.048711 | 0.048711 | 0.0 | 7.97 Comm | 0.014378 | 0.014378 | 0.014378 | 0.0 | 2.35 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.07 Other | | 0.03682 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535105 -384.62316 -384.62316 87.348969 -60.877474 75.374491 247.54989 -384.62316 0 535200 -384.62396 -384.62396 4.3917894 3.8192141 4.4003377 4.9558165 -384.62396 0 535300 -384.62396 -384.62396 0.080981275 -0.0079842996 -0.088012028 0.33894015 -384.62396 0 535400 -384.62396 -384.62396 -0.00097176499 -0.020261542 0.010038901 0.0073073458 -384.62396 0 535500 -384.62396 -384.62396 -5.4926445e-05 -5.2650964e-06 -5.6724477e-06 -0.00015384179 -384.62396 0 535600 -384.62396 -384.62396 9.5219471e-09 1.3307359e-08 1.1221186e-08 4.0372967e-09 -384.62396 0 535675 -384.62396 -384.62396 -5.8953403e-10 -1.6304405e-09 5.6381133e-10 -7.0197288e-10 -384.62396 0 Loop time of 0.701057 on 1 procs for 570 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 = -384.623155402 -384.623961195 -384.623961195 Force two-norm initial, final = 0.329546 2.93875e-12 Force max component initial, final = 0.297982 1.96316e-12 Final line search alpha, max atom move = 1 1.96316e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59385 | 0.59385 | 0.59385 | 0.0 | 84.71 Neigh | 0.027088 | 0.027088 | 0.027088 | 0.0 | 3.86 Comm | 0.019673 | 0.019673 | 0.019673 | 0.0 | 2.81 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.09 Other | | 0.05967 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535675 -384.6037 -384.6037 67.286921 -44.584523 56.523714 189.92157 -384.6037 0 535700 -384.60413 -384.60413 5.8554807 11.143151 2.2778607 4.1454298 -384.60413 0 535800 -384.60418 -384.60418 -1.6030782 -1.2206672 -2.5878994 -1.000668 -384.60418 0 535900 -384.60418 -384.60418 -1.2792086 -2.5473659 -0.77165882 -0.51860109 -384.60418 0 536000 -384.60418 -384.60418 0.37659706 0.29775153 0.1810669 0.65097276 -384.60418 0 536100 -384.60418 -384.60418 0.00027787518 0.0002408997 7.5048219e-05 0.00051767762 -384.60418 0 536200 -384.60418 -384.60418 6.660804e-06 2.21267e-05 1.4044502e-05 -1.618879e-05 -384.60418 0 536300 -384.60418 -384.60418 4.1576143e-08 3.7205916e-07 4.6272138e-07 -7.1005211e-07 -384.60418 0 536400 -384.60418 -384.60418 -7.8970274e-10 -2.7247536e-09 -2.7464783e-09 3.1021237e-09 -384.60418 0 536402 -384.60418 -384.60418 -3.3747349e-09 -2.3513489e-09 -2.6667884e-09 -5.1060675e-09 -384.60418 0 Loop time of 0.865511 on 1 procs for 727 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.603700587 -384.604176989 -384.604176989 Force two-norm initial, final = 0.251826 8.18549e-12 Force max component initial, final = 0.228646 6.14676e-12 Final line search alpha, max atom move = 1 6.14676e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73964 | 0.73964 | 0.73964 | 0.0 | 85.46 Neigh | 0.021791 | 0.021791 | 0.021791 | 0.0 | 2.52 Comm | 0.024573 | 0.024573 | 0.024573 | 0.0 | 2.84 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.10 Other | | 0.0785 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536402 -384.59075 -384.59075 45.334634 -26.654773 36.861019 125.79766 -384.59075 0 536500 -384.59096 -384.59096 -0.17690108 -0.45004529 0.035548893 -0.11620685 -384.59096 0 536600 -384.59096 -384.59096 0.08255298 -0.192422 0.087635336 0.3524456 -384.59096 0 536700 -384.59096 -384.59096 0.012297878 -0.011121742 0.029662753 0.018352624 -384.59096 0 536800 -384.59096 -384.59096 0.00015620796 -8.5640932e-06 -0.0015326014 0.0020097893 -384.59096 0 536900 -384.59096 -384.59096 -0.00035429019 0.00021944017 -0.00039493752 -0.00088737321 -384.59096 0 537000 -384.59096 -384.59096 2.439793e-06 -8.6121225e-06 4.6359944e-05 -3.0428442e-05 -384.59096 0 537100 -384.59096 -384.59096 5.9349566e-08 1.1230227e-08 4.9359404e-08 1.1745907e-07 -384.59096 0 537191 -384.59096 -384.59096 2.2295043e-09 4.7835819e-09 3.5341105e-09 -1.6291795e-09 -384.59096 0 Loop time of 0.913676 on 1 procs for 789 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.590749233 -384.590958642 -384.590958642 Force two-norm initial, final = 0.165852 7.78061e-12 Force max component initial, final = 0.151464 5.76037e-12 Final line search alpha, max atom move = 1 5.76037e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77949 | 0.77949 | 0.77949 | 0.0 | 85.31 Neigh | 0.018548 | 0.018548 | 0.018548 | 0.0 | 2.03 Comm | 0.023869 | 0.023869 | 0.023869 | 0.0 | 2.61 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.09 Other | | 0.09078 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537191 -384.58469 -384.58469 21.725555 -8.0941217 17.505787 55.764999 -384.58469 0 537200 -384.58473 -384.58473 8.6698705 4.6664773 12.366306 8.9768287 -384.58473 0 537300 -384.58474 -384.58474 1.8045554 0.71723503 1.9813485 2.7150828 -384.58474 0 537400 -384.58474 -384.58474 0.29969372 0.82480607 0.1855795 -0.11130442 -384.58474 0 537500 -384.58474 -384.58474 0.84394594 0.81827891 0.60047108 1.1130878 -384.58474 0 537600 -384.58474 -384.58474 -0.043801449 -0.0096959427 -0.071743993 -0.049964412 -384.58474 0 537700 -384.58474 -384.58474 0.00036600746 0.0033728744 0.0016525362 -0.0039273882 -384.58474 0 537800 -384.58474 -384.58474 -0.00075592832 0.0064537648 -0.0042554717 -0.0044660781 -384.58474 0 537827 -384.58474 -384.58474 0.013533528 0.013138601 -0.0042241962 0.03168618 -384.58474 0 Loop time of 0.649995 on 1 procs for 636 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.584694316 -384.584740357 -384.584740357 Force two-norm initial, final = 0.0733874 4.30218e-05 Force max component initial, final = 0.0671479 3.81535e-05 Final line search alpha, max atom move = 1 3.81535e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56916 | 0.56916 | 0.56916 | 0.0 | 87.56 Neigh | 0.0050573 | 0.0050573 | 0.0050573 | 0.0 | 0.78 Comm | 0.018118 | 0.018118 | 0.018118 | 0.0 | 2.79 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.10 Other | | 0.05686 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 537827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537827 -384.58685 -384.58685 -7.0669295 3.057913 -5.6732149 -18.585487 -384.58685 0 537900 -384.58686 -384.58686 0.18245632 0.85818684 -0.30024884 -0.010569044 -384.58686 0 538000 -384.58686 -384.58686 0.075000732 0.14009584 0.058982644 0.025923711 -384.58686 0 538100 -384.58686 -384.58686 -0.0017131825 -0.0073327659 0.010789816 -0.008596597 -384.58686 0 538134 -384.58686 -384.58686 -0.001026777 -0.0027612497 -0.00042237463 0.00010329338 -384.58686 0 Loop time of 0.477907 on 1 procs for 307 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.586853101 -384.586863 -384.586863 Force two-norm initial, final = 0.0251635 4.75207e-06 Force max component initial, final = 0.02238 3.32494e-06 Final line search alpha, max atom move = 1 3.32494e-06 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43427 | 0.43427 | 0.43427 | 0.0 | 90.87 Neigh | 0.0054741 | 0.0054741 | 0.0054741 | 0.0 | 1.15 Comm | 0.0090642 | 0.0090642 | 0.0090642 | 0.0 | 1.90 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.07 Other | | 0.0287 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538134 -384.5963 -384.5963 -31.814931 18.671837 -25.912094 -88.204535 -384.5963 0 538200 -384.59641 -384.59641 -5.1984776 0.606525 -3.9129903 -12.288967 -384.59641 0 538300 -384.59641 -384.59641 -0.57085771 -1.2197627 -0.37675379 -0.11605667 -384.59641 0 538400 -384.59641 -384.59641 0.28441595 -0.068947177 0.65593354 0.26626147 -384.59641 0 538500 -384.59641 -384.59641 -0.023284112 -0.46355029 -0.10272714 0.49642509 -384.59641 0 538600 -384.59641 -384.59641 -0.0025810632 0.0081708115 -0.031310385 0.015396384 -384.59641 0 538700 -384.59641 -384.59641 -2.2520126e-05 0.00051324959 -0.00020951421 -0.00037129576 -384.59641 0 538800 -384.59641 -384.59641 -2.8789702e-07 -2.4537846e-06 1.3626492e-06 2.2744433e-07 -384.59641 0 538900 -384.59641 -384.59641 -5.8612584e-08 -8.4612853e-08 -8.8772651e-10 -9.0337173e-08 -384.59641 0 539000 -384.59641 -384.59641 2.6631929e-09 -1.6853732e-09 9.9278074e-09 -2.5285549e-10 -384.59641 0 539071 -384.59641 -384.59641 -4.5138016e-09 -5.9326161e-09 -4.5861825e-09 -3.0226062e-09 -384.59641 0 Loop time of 1.03427 on 1 procs for 937 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 = -384.59630133 -384.59641034 -384.59641034 Force two-norm initial, final = 0.116387 1.4298e-11 Force max component initial, final = 0.106212 7.14307e-12 Final line search alpha, max atom move = 1 7.14307e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88741 | 0.88741 | 0.88741 | 0.0 | 85.80 Neigh | 0.011162 | 0.011162 | 0.011162 | 0.0 | 1.08 Comm | 0.028054 | 0.028054 | 0.028054 | 0.0 | 2.71 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.10 Other | | 0.1064 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 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 : 539071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539071 -384.61257 -384.61257 -54.143492 35.164682 -44.553322 -153.04184 -384.61257 0 539100 -384.61286 -384.61286 -1.2118333 -6.3619043 2.2179769 0.50842747 -384.61286 0 539200 -384.61289 -384.61289 -0.6808618 -0.81260614 -0.64557591 -0.58440335 -384.61289 0 539300 -384.61289 -384.61289 -0.0045831044 0.27793395 0.035189121 -0.32687238 -384.61289 0 539400 -384.61289 -384.61289 -0.062852986 -0.048246376 -0.084428996 -0.055883586 -384.61289 0 539477 -384.61289 -384.61289 0.0017520445 0.004919315 0.0035386053 -0.0032017868 -384.61289 0 Loop time of 0.600243 on 1 procs for 406 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.612567385 -384.612890493 -384.612890493 Force two-norm initial, final = 0.202339 8.405e-06 Force max component initial, final = 0.184275 5.92224e-06 Final line search alpha, max atom move = 1 5.92224e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48104 | 0.48104 | 0.48104 | 0.0 | 80.14 Neigh | 0.021 | 0.021 | 0.021 | 0.0 | 3.50 Comm | 0.029223 | 0.029223 | 0.029223 | 0.0 | 4.87 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.08 Other | | 0.06842 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539477 -384.63526 -384.63526 -74.438687 49.959901 -62.578964 -210.697 -384.63526 0 539500 -384.6358 -384.6358 -6.3972722 -7.4619492 -8.9337508 -2.7961167 -384.6358 0 539600 -384.63588 -384.63588 -2.3589045 0.15199999 1.9397574 -9.168471 -384.63588 0 539700 -384.63588 -384.63588 0.19904296 0.18027924 0.18625143 0.23059822 -384.63588 0 539800 -384.63588 -384.63588 -0.016534299 0.016150963 -0.021845179 -0.043908681 -384.63588 0 539858 -384.63588 -384.63588 0.0012953642 -0.0025698065 0.0057350106 0.0007208886 -384.63588 0 Loop time of 0.438192 on 1 procs for 381 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.635262831 -384.635880189 -384.635880189 Force two-norm initial, final = 0.279357 7.97329e-06 Force max component initial, final = 0.253674 6.9042e-06 Final line search alpha, max atom move = 1 6.9042e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35622 | 0.35622 | 0.35622 | 0.0 | 81.29 Neigh | 0.030601 | 0.030601 | 0.030601 | 0.0 | 6.98 Comm | 0.013533 | 0.013533 | 0.013533 | 0.0 | 3.09 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.09 Other | | 0.03734 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539858 -384.66312 -384.66312 -89.431318 65.709222 -78.750235 -255.25294 -384.66312 0 539900 -384.66398 -384.66398 -7.2233173 1.3597639 -17.637163 -5.3925531 -384.66398 0 540000 -384.66405 -384.66405 -0.22280609 -0.0031987044 -0.10426464 -0.56095491 -384.66405 0 540100 -384.66405 -384.66405 -0.067721235 -0.015971824 -0.20168626 0.014494375 -384.66405 0 540200 -384.66405 -384.66405 -0.11107112 -0.3167514 0.11858282 -0.13504478 -384.66405 0 540300 -384.66405 -384.66405 -0.00023796756 3.3230473e-05 -0.0011516732 0.00040454007 -384.66405 0 540400 -384.66405 -384.66405 -2.5468714e-08 -2.2975303e-08 8.5123043e-08 -1.3855388e-07 -384.66405 0 540494 -384.66405 -384.66405 -3.6589176e-09 -2.1152148e-09 -4.1673539e-09 -4.6941841e-09 -384.66405 0 Loop time of 0.703672 on 1 procs for 636 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 = -384.663121943 -384.664047188 -384.664047188 Force two-norm initial, final = 0.340954 9.66778e-12 Force max component initial, final = 0.307278 5.65155e-12 Final line search alpha, max atom move = 1 5.65155e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60364 | 0.60364 | 0.60364 | 0.0 | 85.78 Neigh | 0.021344 | 0.021344 | 0.021344 | 0.0 | 3.03 Comm | 0.019306 | 0.019306 | 0.019306 | 0.0 | 2.74 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.09 Other | | 0.05862 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540494 -384.69531 -384.69531 -101.54862 77.333065 -93.462673 -288.51624 -384.69531 0 540500 -384.69602 -384.69602 283.88952 263.0288 338.51945 250.12032 -384.69602 0 540600 -384.69649 -384.69649 0.93288945 -2.7756532 1.3300756 4.244246 -384.69649 0 540700 -384.6965 -384.6965 0.02381514 0.15839151 -0.054965436 -0.031980658 -384.6965 0 540800 -384.6965 -384.6965 -0.24388427 -0.31672244 0.040809462 -0.45573984 -384.6965 0 540900 -384.6965 -384.6965 -0.031637393 -0.084684219 -0.0058200853 -0.0044078736 -384.6965 0 541000 -384.6965 -384.6965 -0.075144082 -0.1550871 -0.023592145 -0.046753002 -384.6965 0 541100 -384.6965 -384.6965 -0.090917627 -0.1659518 0.037056137 -0.14385722 -384.6965 0 541200 -384.6965 -384.6965 0.002468682 0.0034052122 0.00059999083 0.0034008428 -384.6965 0 541300 -384.6965 -384.6965 9.2685738e-06 3.3290601e-05 5.5741852e-05 -6.1226731e-05 -384.6965 0 541400 -384.6965 -384.6965 -6.6264352e-07 2.9536604e-06 -3.8415495e-06 -1.1000415e-06 -384.6965 0 541500 -384.6965 -384.6965 -2.1720263e-08 -2.6982647e-08 -1.3259673e-08 -2.491847e-08 -384.6965 0 541512 -384.6965 -384.6965 2.0512912e-09 2.147304e-09 2.2605102e-09 1.7460595e-09 -384.6965 0 Loop time of 1.12318 on 1 procs for 1018 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.695309678 -384.696501198 -384.696501198 Force two-norm initial, final = 0.387734 4.74367e-12 Force max component initial, final = 0.347269 2.7206e-12 Final line search alpha, max atom move = 1 2.7206e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95216 | 0.95216 | 0.95216 | 0.0 | 84.77 Neigh | 0.039523 | 0.039523 | 0.039523 | 0.0 | 3.52 Comm | 0.032284 | 0.032284 | 0.032284 | 0.0 | 2.87 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.02 Modify | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.10 Other | | 0.09789 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541512 -384.72961 -384.72961 -106.1436 85.359101 -103.01026 -300.77964 -384.72961 0 541600 -384.73089 -384.73089 43.929197 28.355817 33.167984 70.263791 -384.73089 0 541700 -384.73091 -384.73091 -0.64657575 -0.33444206 -1.7044041 0.099118861 -384.73091 0 541800 -384.73091 -384.73091 -0.24915367 0.21359139 -0.6355133 -0.32553909 -384.73091 0 541900 -384.73091 -384.73091 0.0041321273 0.019599674 0.024884395 -0.032087686 -384.73091 0 542000 -384.73091 -384.73091 0.0099848254 0.016468469 0.011576566 0.0019094412 -384.73091 0 542045 -384.73091 -384.73091 -0.00010842458 -0.00016512343 -0.00024267777 8.2527449e-05 -384.73091 0 Loop time of 0.618188 on 1 procs for 533 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 = -384.72960684 -384.730912701 -384.730912701 Force two-norm initial, final = 0.407603 4.39507e-07 Force max component initial, final = 0.361969 2.92028e-07 Final line search alpha, max atom move = 1 2.92028e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5007 | 0.5007 | 0.5007 | 0.0 | 81.00 Neigh | 0.033739 | 0.033739 | 0.033739 | 0.0 | 5.46 Comm | 0.017449 | 0.017449 | 0.017449 | 0.0 | 2.82 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.09 Other | | 0.06563 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542045 -384.76217 -384.76217 -98.213828 92.718106 -105.92631 -281.43328 -384.76217 0 542100 -384.7633 -384.7633 15.475199 41.952631 -8.0514728 12.524438 -384.7633 0 542200 -384.76334 -384.76334 0.023850414 0.052203919 -0.43984629 0.45919361 -384.76334 0 542300 -384.76334 -384.76334 0.0027618203 -0.052602138 0.056696822 0.0041907771 -384.76334 0 542400 -384.76334 -384.76334 0.00017566085 0.0094290216 0.0058917817 -0.014793821 -384.76334 0 542500 -384.76334 -384.76334 0.0018846322 0.002683279 0.0023216998 0.00064891786 -384.76334 0 542600 -384.76334 -384.76334 6.3177368e-07 1.5094464e-06 8.2579719e-07 -4.3992258e-07 -384.76334 0 542646 -384.76334 -384.76334 -7.7434768e-08 -7.3732457e-08 -9.05615e-10 -1.5766623e-07 -384.76334 0 Loop time of 0.712906 on 1 procs for 601 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 = -384.762170993 -384.763343329 -384.763343329 Force two-norm initial, final = 0.389424 1.04796e-09 Force max component initial, final = 0.338629 2.02865e-10 Final line search alpha, max atom move = 1 2.02865e-10 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59915 | 0.59915 | 0.59915 | 0.0 | 84.04 Neigh | 0.032811 | 0.032811 | 0.032811 | 0.0 | 4.60 Comm | 0.020301 | 0.020301 | 0.020301 | 0.0 | 2.85 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.09 Other | | 0.05987 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 67 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542646 -384.78933 -384.78933 -80.129745 94.462689 -103.2093 -231.64263 -384.78933 0 542700 -384.79011 -384.79011 -0.019905168 -3.6910447 4.7334984 -1.1021692 -384.79011 0 542800 -384.79015 -384.79015 0.13715069 3.5464409 -0.20610663 -2.9288822 -384.79015 0 542900 -384.79015 -384.79015 -0.46283901 -0.42150264 -0.14900729 -0.8180071 -384.79015 0 543000 -384.79015 -384.79015 -0.020054634 -0.01936988 -0.021640954 -0.019153067 -384.79015 0 543100 -384.79015 -384.79015 0.00015008542 0.00011098761 1.1301852e-05 0.00032796679 -384.79015 0 543200 -384.79015 -384.79015 0.00063750359 0.00073828229 0.00061552297 0.0005587055 -384.79015 0 543300 -384.79015 -384.79015 2.8747467e-07 4.9312867e-06 1.1444464e-06 -5.2133091e-06 -384.79015 0 543400 -384.79015 -384.79015 1.352415e-08 1.3320182e-07 -8.6850274e-08 -5.7790952e-09 -384.79015 0 543448 -384.79015 -384.79015 1.2647069e-11 -6.0339753e-10 -1.8066303e-08 1.8707642e-08 -384.79015 0 Loop time of 0.873907 on 1 procs for 802 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 = -384.789332663 -384.790147469 -384.790147469 Force two-norm initial, final = 0.334285 3.64915e-11 Force max component initial, final = 0.278676 2.2509e-11 Final line search alpha, max atom move = 1 2.2509e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73144 | 0.73144 | 0.73144 | 0.0 | 83.70 Neigh | 0.031246 | 0.031246 | 0.031246 | 0.0 | 3.58 Comm | 0.024297 | 0.024297 | 0.024297 | 0.0 | 2.78 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.10 Other | | 0.08592 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 61 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543448 -384.80643 -384.80643 -48.738642 91.676658 -91.194546 -146.69804 -384.80643 0 543500 -384.80677 -384.80677 -4.2072903 -10.692329 -9.012089 7.0825478 -384.80677 0 543516 -384.80694 -384.80694 0.62908493 0.85123163 0.41545104 0.62057211 -384.80694 0 Loop time of 0.146206 on 1 procs for 68 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.806431351 -384.806943249 -384.806943249 Force two-norm initial, final = 0.240325 0.00432306 Force max component initial, final = 0.176463 0.00102362 Final line search alpha, max atom move = 0.000488281 4.99815e-07 Iterations, force evaluations = 68 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10012 | 0.10012 | 0.10012 | 0.0 | 68.48 Neigh | 0.03438 | 0.03438 | 0.03438 | 0.0 | 23.51 Comm | 0.0037925 | 0.0037925 | 0.0037925 | 0.0 | 2.59 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.06 Other | | 0.007808 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 543516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543516 -384.81062 -384.81062 -9.625891 77.882077 -73.94844 -32.81131 -384.81062 0 543600 -384.81068 -384.81068 -3.1500872 -5.0177921 -1.7524811 -2.6799883 -384.81068 0 543700 -384.81068 -384.81068 0.34078703 0.57882977 0.03697924 0.40655209 -384.81068 0 543800 -384.81068 -384.81068 0.17941096 -0.058153724 0.20126686 0.39511974 -384.81068 0 543900 -384.81068 -384.81068 0.15682477 0.6760821 -1.1925382 0.98693039 -384.81068 0 544000 -384.81068 -384.81068 -0.050817947 0.084445331 -0.16484557 -0.072053605 -384.81068 0 544100 -384.81068 -384.81068 0.0070498775 0.009278519 0.006638418 0.0052326956 -384.81068 0 544200 -384.81068 -384.81068 8.7721244e-06 5.4890482e-06 7.5753756e-07 2.0069787e-05 -384.81068 0 544300 -384.81068 -384.81068 -4.0981053e-08 -6.6751351e-08 -5.3782994e-08 -2.4088136e-09 -384.81068 0 544323 -384.81068 -384.81068 -1.5295841e-08 -1.6050888e-08 -2.8915454e-08 -9.2118082e-10 -384.81068 0 Loop time of 0.820324 on 1 procs for 807 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 = -384.810622801 -384.810681908 -384.810681908 Force two-norm initial, final = 0.135932 4.11988e-11 Force max component initial, final = 0.0936772 3.47842e-11 Final line search alpha, max atom move = 1 3.47842e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71635 | 0.71635 | 0.71635 | 0.0 | 87.33 Neigh | 0.0067303 | 0.0067303 | 0.0067303 | 0.0 | 0.82 Comm | 0.022474 | 0.022474 | 0.022474 | 0.0 | 2.74 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.09 Other | | 0.07387 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 544323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544323 -384.79842 -384.79842 38.605671 59.612076 -48.278335 104.48327 -384.79842 0 544400 -384.7986 -384.7986 -3.8855019 -3.6492746 -4.8416845 -3.1655464 -384.7986 0 544500 -384.7986 -384.7986 0.11290717 -0.64342368 0.33203998 0.65010522 -384.7986 0 544600 -384.7986 -384.7986 0.046346951 -0.33372149 0.29165858 0.18110376 -384.7986 0 544700 -384.7986 -384.7986 0.028422425 0.039005616 0.040551606 0.0057100529 -384.7986 0 544800 -384.7986 -384.7986 -1.0069531e-05 -0.00039110255 0.00054998564 -0.00018909169 -384.7986 0 544900 -384.7986 -384.7986 1.4254143e-06 1.0162992e-06 -4.4556107e-07 3.7055046e-06 -384.7986 0 544982 -384.7986 -384.7986 1.1844114e-08 -4.0825959e-08 -1.1354289e-08 8.771259e-08 -384.7986 0 Loop time of 0.701133 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 = -384.798420328 -384.798601877 -384.798601877 Force two-norm initial, final = 0.160214 1.19422e-10 Force max component initial, final = 0.125672 1.05494e-10 Final line search alpha, max atom move = 1 1.05494e-10 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60649 | 0.60649 | 0.60649 | 0.0 | 86.50 Neigh | 0.01097 | 0.01097 | 0.01097 | 0.0 | 1.56 Comm | 0.019998 | 0.019998 | 0.019998 | 0.0 | 2.85 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.10 Other | | 0.06288 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 544982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544982 -384.77066 -384.77066 86.354408 34.661905 -20.231598 244.63292 -384.77066 0 545000 -384.77139 -384.77139 -5.4267159 -11.146308 -6.4625145 1.3286752 -384.77139 0 545100 -384.77148 -384.77148 -0.75300893 -0.58366668 -0.40165144 -1.2737087 -384.77148 0 545200 -384.77149 -384.77149 0.1618399 0.18845922 0.25396008 0.043100408 -384.77149 0 545300 -384.77149 -384.77149 0.081510123 0.25396162 0.012050834 -0.021482083 -384.77149 0 545400 -384.77149 -384.77149 0.044470265 0.055012939 0.062464638 0.015933217 -384.77149 0 545500 -384.77149 -384.77149 0.0026911713 0.068627337 -0.0138479 -0.046705923 -384.77149 0 545600 -384.77149 -384.77149 0.00028161928 0.0020924208 -0.00063935648 -0.00060820651 -384.77149 0 545655 -384.77149 -384.77149 0.0068278072 0.0088805438 0.0050279931 0.0065748847 -384.77149 0 Loop time of 0.937357 on 1 procs for 673 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.770657627 -384.771488506 -384.771488506 Force two-norm initial, final = 0.308936 1.50712e-05 Force max component initial, final = 0.294258 1.06839e-05 Final line search alpha, max atom move = 1 1.06839e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77808 | 0.77808 | 0.77808 | 0.0 | 83.01 Neigh | 0.026916 | 0.026916 | 0.026916 | 0.0 | 2.87 Comm | 0.022532 | 0.022532 | 0.022532 | 0.0 | 2.40 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.08 Other | | 0.1089 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545655 -384.73024 -384.73024 127.665 12.304558 5.5869709 365.10346 -384.73024 0 545700 -384.73197 -384.73197 12.680808 33.686465 38.02447 -33.668512 -384.73197 0 545800 -384.73203 -384.73203 -1.5472185 -3.2712542 -1.0611074 -0.30929408 -384.73203 0 545900 -384.73203 -384.73203 -0.041721961 -0.017382597 0.0095120571 -0.11729534 -384.73203 0 546000 -384.73203 -384.73203 -0.057030719 -0.050485556 -0.0928517 -0.027754901 -384.73203 0 546100 -384.73203 -384.73203 0.0043350533 0.0068056719 0.0025296945 0.0036697934 -384.73203 0 546200 -384.73203 -384.73203 5.8652691e-05 6.1050896e-05 -0.00030574201 0.00042064919 -384.73203 0 546300 -384.73203 -384.73203 4.301094e-07 3.3867569e-06 -5.2450959e-06 3.1486671e-06 -384.73203 0 546400 -384.73203 -384.73203 1.5543548e-07 -3.3512049e-07 9.0511691e-07 -1.0368998e-07 -384.73203 0 546500 -384.73203 -384.73203 1.0006084e-09 4.7840477e-09 -7.9299768e-09 6.1477542e-09 -384.73203 0 546538 -384.73203 -384.73203 3.7688737e-09 4.7030234e-09 4.4125804e-09 2.1910173e-09 -384.73203 0 Loop time of 1.05981 on 1 procs for 883 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.730240242 -384.732032826 -384.732032826 Force two-norm initial, final = 0.455521 1.09088e-11 Force max component initial, final = 0.439221 5.65965e-12 Final line search alpha, max atom move = 1 5.65965e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8968 | 0.8968 | 0.8968 | 0.0 | 84.62 Neigh | 0.045888 | 0.045888 | 0.045888 | 0.0 | 4.33 Comm | 0.029326 | 0.029326 | 0.029326 | 0.0 | 2.77 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.09 Other | | 0.08668 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 94 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546538 -384.68137 -384.68137 158.59867 -8.3412188 28.319003 455.81821 -384.68137 0 546600 -384.68402 -384.68402 -3.4105302 -7.0504435 -2.1440955 -1.0370516 -384.68402 0 546700 -384.68408 -384.68408 0.069745644 0.94979699 -3.102968 2.3624079 -384.68408 0 546800 -384.68408 -384.68408 -0.78677815 -0.6884838 -0.912811 -0.75903966 -384.68408 0 546900 -384.68408 -384.68408 0.0085282081 0.0012278751 0.017375488 0.0069812613 -384.68408 0 547000 -384.68408 -384.68408 -0.0011634255 -0.00052552857 -0.0014579697 -0.0015067782 -384.68408 0 547100 -384.68408 -384.68408 1.0466242e-05 6.281483e-05 -3.9614603e-05 8.1984986e-06 -384.68408 0 547200 -384.68408 -384.68408 5.250011e-07 3.0659111e-07 7.2532877e-07 5.4308343e-07 -384.68408 0 547300 -384.68408 -384.68408 -4.472735e-08 -4.7084047e-08 -4.2866926e-08 -4.4231076e-08 -384.68408 0 547355 -384.68408 -384.68408 -5.7951035e-10 4.0787485e-10 1.9657061e-10 -2.3429765e-09 -384.68408 0 Loop time of 0.937714 on 1 procs for 817 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 = -384.681369677 -384.684080136 -384.684080136 Force two-norm initial, final = 0.569099 4.83271e-12 Force max component initial, final = 0.548454 2.81856e-12 Final line search alpha, max atom move = 1 2.81856e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79799 | 0.79799 | 0.79799 | 0.0 | 85.10 Neigh | 0.029712 | 0.029712 | 0.029712 | 0.0 | 3.17 Comm | 0.02644 | 0.02644 | 0.02644 | 0.0 | 2.82 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.10 Other | | 0.08246 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 59 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547355 -384.62874 -384.62874 176.13023 -24.098403 44.587397 507.9017 -384.62874 0 547400 -384.63195 -384.63195 -0.70114233 1.1028798 13.609143 -16.815449 -384.63195 0 547500 -384.63202 -384.63202 -0.13467762 -0.055753805 -0.80499327 0.45671422 -384.63202 0 547600 -384.63202 -384.63202 -0.32811492 -0.09274413 -0.70539253 -0.18620809 -384.63202 0 547700 -384.63202 -384.63202 -0.2291294 -0.36472101 -0.44074 0.11807279 -384.63202 0 547797 -384.63202 -384.63202 -0.0013802476 -0.0014702076 0.0029173416 -0.0055878767 -384.63202 0 Loop time of 0.524479 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 = -384.628735557 -384.63201924 -384.63201924 Force two-norm initial, final = 0.635455 1.94088e-05 Force max component initial, final = 0.611268 6.72373e-06 Final line search alpha, max atom move = 1 6.72373e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42102 | 0.42102 | 0.42102 | 0.0 | 80.27 Neigh | 0.041795 | 0.041795 | 0.041795 | 0.0 | 7.97 Comm | 0.01649 | 0.01649 | 0.01649 | 0.0 | 3.14 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.10 Other | | 0.04454 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 79 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547797 -384.5765 -384.5765 180.04022 -35.659982 53.775693 522.00494 -384.5765 0 547800 -384.57679 -384.57679 181.9546 157.28963 144.08837 244.48581 -384.57679 0 547900 -384.57988 -384.57988 -9.8355419 -18.941223 -16.923627 6.3582247 -384.57988 0 548000 -384.5799 -384.5799 -1.9996067 -2.2503763 -3.2902319 -0.45821175 -384.5799 0 548100 -384.5799 -384.5799 -0.70033941 -1.5938458 0.032141471 -0.53931394 -384.5799 0 548200 -384.5799 -384.5799 -0.095155197 -0.076374981 -0.0091271543 -0.19996346 -384.5799 0 548300 -384.5799 -384.5799 -0.0011503995 0.00039224196 0.0026561804 -0.0064996209 -384.5799 0 548400 -384.5799 -384.5799 -0.00017012699 0.00055074492 -7.4600603e-05 -0.0009865253 -384.5799 0 548500 -384.5799 -384.5799 -1.1718196e-05 -6.1694768e-05 -0.00010057963 0.00012711981 -384.5799 0 548600 -384.5799 -384.5799 -2.5471599e-09 -3.0726851e-09 8.1122064e-10 -5.3800153e-09 -384.5799 0 548610 -384.5799 -384.5799 -3.0054268e-09 -2.5224162e-09 9.1274439e-10 -7.4066085e-09 -384.5799 0 Loop time of 1.58261 on 1 procs for 813 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.576499249 -384.579902906 -384.579902906 Force two-norm initial, final = 0.654339 9.95332e-12 Force max component initial, final = 0.628415 8.91475e-12 Final line search alpha, max atom move = 1 8.91475e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3207 | 1.3207 | 1.3207 | 0.0 | 83.45 Neigh | 0.080056 | 0.080056 | 0.080056 | 0.0 | 5.06 Comm | 0.054738 | 0.054738 | 0.054738 | 0.0 | 3.46 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.06 Other | | 0.126 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548610 -384.56145 -384.56145 61.590767 24.401106 -15.189326 175.56052 -384.56145 0 548700 -384.56184 -384.56184 -3.1863263 8.7053964 -14.492927 -3.7714487 -384.56184 0 548800 -384.56184 -384.56184 -0.21441481 -0.45500513 -0.0084667159 -0.17977259 -384.56184 0 548900 -384.56184 -384.56184 -0.46270348 -0.73999735 -0.20740605 -0.44070705 -384.56184 0 549000 -384.56184 -384.56184 0.45396287 0.068664268 0.85118774 0.44203659 -384.56184 0 549100 -384.56184 -384.56184 0.23205127 -0.10282888 0.053274213 0.74570848 -384.56184 0 549200 -384.56184 -384.56184 0.01937342 0.04797724 0.027102803 -0.016959782 -384.56184 0 549300 -384.56184 -384.56184 0.0064364304 0.0091773162 0.0044105043 0.0057214707 -384.56184 0 549400 -384.56184 -384.56184 0.00051209299 0.00032407843 0.00049159458 0.00072060596 -384.56184 0 549500 -384.56184 -384.56184 -1.2913311e-05 -1.4347959e-05 -7.8220411e-06 -1.6569934e-05 -384.56184 0 549600 -384.56184 -384.56184 1.860057e-08 1.3889915e-08 2.3802511e-08 1.8109283e-08 -384.56184 0 549674 -384.56184 -384.56184 -1.011789e-08 -2.2663281e-10 -1.7005045e-08 -1.3121992e-08 -384.56184 0 Loop time of 1.23283 on 1 procs for 1064 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.561445835 -384.561844725 -384.561844725 Force two-norm initial, final = 0.22115 2.74665e-11 Force max component initial, final = 0.21141 2.04807e-11 Final line search alpha, max atom move = 1 2.04807e-11 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0462 | 1.0462 | 1.0462 | 0.0 | 84.86 Neigh | 0.023996 | 0.023996 | 0.023996 | 0.0 | 1.95 Comm | 0.031939 | 0.031939 | 0.031939 | 0.0 | 2.59 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.09 Other | | 0.1294 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549674 -384.50826 -384.50826 178.71736 -36.828186 52.324003 520.65625 -384.50826 0 549700 -384.51126 -384.51126 -79.090067 -50.639679 -88.76746 -97.863061 -384.51126 0 549800 -384.51157 -384.51157 11.28101 4.8802138 15.649095 13.31372 -384.51157 0 549900 -384.51157 -384.51157 -0.047612833 0.10727876 0.077790081 -0.32790735 -384.51157 0 550000 -384.51157 -384.51157 0.030844535 -0.16728976 0.12706574 0.13275762 -384.51157 0 550100 -384.51157 -384.51157 0.00269838 0.020859488 0.0020379807 -0.014802329 -384.51157 0 550200 -384.51157 -384.51157 -0.00016066631 0.0039694913 0.0032184867 -0.0076699769 -384.51157 0 550300 -384.51157 -384.51157 3.769498e-05 0.00049405697 0.00014183786 -0.00052280988 -384.51157 0 550357 -384.51157 -384.51157 -0.0004742647 -0.00030249096 0.0015548024 -0.0026751056 -384.51157 0 Loop time of 0.675448 on 1 procs for 683 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.508256433 -384.511574924 -384.511574924 Force two-norm initial, final = 0.652143 3.77776e-06 Force max component initial, final = 0.627042 3.22119e-06 Final line search alpha, max atom move = 1 3.22119e-06 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56393 | 0.56393 | 0.56393 | 0.0 | 83.49 Neigh | 0.036956 | 0.036956 | 0.036956 | 0.0 | 5.47 Comm | 0.019644 | 0.019644 | 0.019644 | 0.0 | 2.91 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.09 Other | | 0.05416 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550357 -384.46396 -384.46396 162.25247 -36.152052 51.169215 471.74025 -384.46396 0 550384 -384.46639 -384.46639 -63.735476 16.089785 -57.40701 -149.8892 -384.46639 0 Loop time of 0.0512249 on 1 procs for 27 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.46395872 -384.466393407 -384.466393407 Force two-norm initial, final = 0.591425 0.195596 Force max component initial, final = 0.568305 0.180531 Final line search alpha, max atom move = 2.76235e-07 4.98691e-08 Iterations, force evaluations = 27 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036301 | 0.036301 | 0.036301 | 0.0 | 70.87 Neigh | 0.0095751 | 0.0095751 | 0.0095751 | 0.0 | 18.69 Comm | 0.001874 | 0.001874 | 0.001874 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.07 Other | | 0.003437 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 550384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550384 -384.42548 -384.42548 78.075848 -18.293817 -10.506588 263.02795 -384.42548 0 550400 -384.42702 -384.42702 150.66899 241.38817 161.37083 49.24798 -384.42702 0 550500 -384.42791 -384.42791 3.3004765 1.7500728 3.7975307 4.3538259 -384.42791 0 550600 -384.42793 -384.42793 -0.65634844 -0.36596779 -0.46924614 -1.1338314 -384.42793 0 550700 -384.42793 -384.42793 0.92668243 0.99434449 0.50062067 1.2850821 -384.42793 0 550800 -384.42793 -384.42793 0.56978568 0.96183882 0.0036967514 0.74382147 -384.42793 0 550900 -384.42793 -384.42793 0.17320335 0.37712643 -0.026202416 0.16868603 -384.42793 0 551000 -384.42793 -384.42793 0.090861666 -0.019749631 0.17167873 0.1206559 -384.42793 0 551100 -384.42793 -384.42793 0.51039133 0.46002054 0.56397784 0.5071756 -384.42793 0 551195 -384.42793 -384.42793 -0.00043012776 -0.0066181792 0.0017235572 0.0036042387 -384.42793 0 Loop time of 0.839487 on 1 procs for 811 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 = -384.425482357 -384.427931193 -384.427931193 Force two-norm initial, final = 0.345073 1.04769e-05 Force max component initial, final = 0.316985 7.97742e-06 Final line search alpha, max atom move = 1 7.97742e-06 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68783 | 0.68783 | 0.68783 | 0.0 | 81.93 Neigh | 0.058164 | 0.058164 | 0.058164 | 0.0 | 6.93 Comm | 0.025402 | 0.025402 | 0.025402 | 0.0 | 3.03 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.09 Other | | 0.0672 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19499 ave 19499 max 19499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19499 Ave neighs/atom = 168.095 Neighbor list builds = 127 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551195 -384.39522 -384.39522 115.84239 -29.053755 39.6978 336.88313 -384.39522 0 551200 -384.39591 -384.39591 54.136003 -81.668482 -253.15816 497.23465 -384.39591 0 551300 -384.39661 -384.39661 -0.19070504 0.49025492 -2.1178591 1.0554891 -384.39661 0 551400 -384.39661 -384.39661 0.14821706 0.049362566 0.35995168 0.035336931 -384.39661 0 551500 -384.39661 -384.39661 0.12143363 0.014159496 0.17193091 0.17821048 -384.39661 0 551600 -384.39661 -384.39661 -0.068122065 -0.066629889 -0.058475017 -0.079261288 -384.39661 0 551700 -384.39661 -384.39661 -0.0024876939 -0.0033624199 -0.0028144437 -0.001286218 -384.39661 0 551800 -384.39661 -384.39661 -3.5333402e-06 3.8986925e-06 -3.412217e-05 1.9623457e-05 -384.39661 0 551845 -384.39661 -384.39661 1.0376551e-05 9.3542637e-07 1.3976581e-05 1.6217646e-05 -384.39661 0 Loop time of 0.688965 on 1 procs for 650 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.395221789 -384.396614905 -384.396614905 Force two-norm initial, final = 0.422833 5.56947e-08 Force max component initial, final = 0.406066 1.95466e-08 Final line search alpha, max atom move = 1 1.95466e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56565 | 0.56565 | 0.56565 | 0.0 | 82.10 Neigh | 0.024386 | 0.024386 | 0.024386 | 0.0 | 3.54 Comm | 0.018594 | 0.018594 | 0.018594 | 0.0 | 2.70 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.10 Other | | 0.07951 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551845 -384.37148 -384.37148 90.563676 -21.694772 31.791294 261.59451 -384.37148 0 551900 -384.37228 -384.37228 -10.187478 -29.261676 -13.361746 12.060989 -384.37228 0 552000 -384.37232 -384.37232 -0.060785208 -0.079650521 -0.03905297 -0.063652132 -384.37232 0 552100 -384.37232 -384.37232 0.12855809 0.41700701 -0.031392349 5.9608287e-05 -384.37232 0 552200 -384.37232 -384.37232 -0.0014451644 0.0021223046 -0.018756417 0.012298619 -384.37232 0 552300 -384.37232 -384.37232 -0.005793173 0.0036176387 -0.021902798 0.00090564062 -384.37232 0 552400 -384.37232 -384.37232 -9.7418196e-05 -0.00010754432 -0.0001134189 -7.1291374e-05 -384.37232 0 552500 -384.37232 -384.37232 3.9174232e-05 4.399415e-05 3.2811332e-05 4.0717213e-05 -384.37232 0 552600 -384.37232 -384.37232 5.295848e-08 1.7966645e-08 4.7178277e-08 9.3730517e-08 -384.37232 0 552632 -384.37232 -384.37232 -1.1984515e-09 -3.5708004e-09 -6.6494275e-10 6.4038864e-10 -384.37232 0 Loop time of 1.1929 on 1 procs for 787 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.371478539 -384.372320542 -384.372320542 Force two-norm initial, final = 0.328245 1.27488e-11 Force max component initial, final = 0.315385 4.30612e-12 Final line search alpha, max atom move = 1 4.30612e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0198 | 1.0198 | 1.0198 | 0.0 | 85.49 Neigh | 0.027737 | 0.027737 | 0.027737 | 0.0 | 2.33 Comm | 0.058852 | 0.058852 | 0.058852 | 0.0 | 4.93 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.07 Other | | 0.08559 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552632 -384.35544 -384.35544 61.477253 -17.656693 21.383167 180.70529 -384.35544 0 552700 -384.35584 -384.35584 1.5893819 2.5048767 0.65158949 1.6116795 -384.35584 0 552800 -384.35585 -384.35585 0.19685756 0.29822018 0.14875739 0.14359512 -384.35585 0 552900 -384.35585 -384.35585 0.023333976 -0.007750452 -0.0061645968 0.083916976 -384.35585 0 553000 -384.35585 -384.35585 0.0016640302 0.13193632 -0.071515203 -0.055429029 -384.35585 0 553100 -384.35585 -384.35585 -0.0001670022 -0.00020394462 -0.00015181101 -0.00014525099 -384.35585 0 553200 -384.35585 -384.35585 4.8640782e-09 -2.4910668e-08 2.2712202e-08 1.67907e-08 -384.35585 0 553265 -384.35585 -384.35585 5.1382048e-09 2.8091576e-09 5.2494212e-09 7.3560357e-09 -384.35585 0 Loop time of 0.692371 on 1 procs for 633 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.355439122 -384.355846885 -384.355846885 Force two-norm initial, final = 0.226943 1.25923e-11 Force max component initial, final = 0.217901 8.86983e-12 Final line search alpha, max atom move = 1 8.86983e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59948 | 0.59948 | 0.59948 | 0.0 | 86.58 Neigh | 0.02112 | 0.02112 | 0.02112 | 0.0 | 3.05 Comm | 0.021467 | 0.021467 | 0.021467 | 0.0 | 3.10 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.08 Other | | 0.0496 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553265 -384.34609 -384.34609 36.068436 -6.871043 12.701165 102.37519 -384.34609 0 553300 -384.34621 -384.34621 3.3246639 13.18309 -1.0113229 -2.1977754 -384.34621 0 553400 -384.34622 -384.34622 0.14495271 0.042398389 -0.88783097 1.2802907 -384.34622 0 553500 -384.34622 -384.34622 -0.1176727 -1.0584962 0.51796515 0.18751293 -384.34622 0 553600 -384.34622 -384.34622 0.24176743 0.19450645 0.21830306 0.31249278 -384.34622 0 553700 -384.34622 -384.34622 -0.0032295854 -0.012384128 0.0057064993 -0.0030111277 -384.34622 0 553800 -384.34622 -384.34622 0.00045196271 -0.00031864271 0.00054884728 0.0011256836 -384.34622 0 553900 -384.34622 -384.34622 7.9292947e-06 -0.00010324273 0.00011115781 1.5872808e-05 -384.34622 0 554000 -384.34622 -384.34622 -4.0908776e-07 2.0567077e-05 2.2156851e-05 -4.3951191e-05 -384.34622 0 554100 -384.34622 -384.34622 9.868918e-11 1.1399565e-10 3.2567887e-10 -1.4360698e-10 -384.34622 0 554200 -384.34622 -384.34622 -2.2122406e-09 -3.5268823e-09 -2.8775547e-09 -2.3228474e-10 -384.34622 0 554207 -384.34622 -384.34622 -4.3770532e-09 -3.6727577e-09 -1.3649585e-09 -8.0934434e-09 -384.34622 0 Loop time of 0.997492 on 1 procs for 942 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.346089935 -384.346223172 -384.346223172 Force two-norm initial, final = 0.128343 1.09135e-11 Force max component initial, final = 0.123463 9.76038e-12 Final line search alpha, max atom move = 1 9.76038e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87596 | 0.87596 | 0.87596 | 0.0 | 87.82 Neigh | 0.013357 | 0.013357 | 0.013357 | 0.0 | 1.34 Comm | 0.025155 | 0.025155 | 0.025155 | 0.0 | 2.52 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.09 Other | | 0.08196 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 554207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554207 -384.34409 -384.34409 8.0570503 -0.010623161 2.6675521 21.514222 -384.34409 0 554300 -384.3441 -384.3441 -0.2092687 0.72055041 -1.1197045 -0.22865203 -384.3441 0 554400 -384.3441 -384.3441 -0.728682 -0.48314099 -0.59058752 -1.1123175 -384.3441 0 554500 -384.3441 -384.3441 -0.66113947 -0.24280772 -0.65929119 -1.0813195 -384.3441 0 554600 -384.3441 -384.3441 -0.0491017 -0.074233991 -0.054597382 -0.018473727 -384.3441 0 554700 -384.3441 -384.3441 -0.0061251246 -0.0065966306 -0.0062202468 -0.0055584963 -384.3441 0 554800 -384.3441 -384.3441 -6.1218162e-06 1.041822e-05 -1.7536241e-05 -1.1247427e-05 -384.3441 0 554801 -384.3441 -384.3441 4.328379e-05 -3.9042239e-06 -9.9964257e-05 0.00023371985 -384.3441 0 Loop time of 0.626126 on 1 procs for 594 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.344086168 -384.344098627 -384.344098627 Force two-norm initial, final = 0.0276679 3.13215e-07 Force max component initial, final = 0.0259477 2.81882e-07 Final line search alpha, max atom move = 1 2.81882e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55506 | 0.55506 | 0.55506 | 0.0 | 88.65 Neigh | 0.0056205 | 0.0056205 | 0.0056205 | 0.0 | 0.90 Comm | 0.015787 | 0.015787 | 0.015787 | 0.0 | 2.52 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.09 Other | | 0.04896 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554801 -384.34973 -384.34973 -20.849218 5.1783943 -7.5293559 -60.196693 -384.34973 0 554900 -384.34978 -384.34978 -0.075728803 -0.39201014 0.26126914 -0.096445413 -384.34978 0 555000 -384.34978 -384.34978 0.33306262 0.15568435 0.065362187 0.77814132 -384.34978 0 555100 -384.34978 -384.34978 -0.0079146391 -0.016941489 0.02604765 -0.032850078 -384.34978 0 555200 -384.34978 -384.34978 -0.0021597139 0.0015205667 0.016480066 -0.024479775 -384.34978 0 555300 -384.34978 -384.34978 8.1856531e-05 6.2670984e-05 5.0623198e-05 0.00013227541 -384.34978 0 555400 -384.34978 -384.34978 -2.1031121e-06 -1.9233576e-05 -2.7873025e-05 4.0797265e-05 -384.34978 0 555500 -384.34978 -384.34978 -3.2718576e-06 -3.2945725e-06 -3.1787217e-06 -3.3422787e-06 -384.34978 0 555600 -384.34978 -384.34978 1.0878936e-08 -7.4021979e-08 -1.2865334e-08 1.1952412e-07 -384.34978 0 555641 -384.34978 -384.34978 -1.6265892e-08 -8.139098e-09 -2.069228e-08 -1.9966299e-08 -384.34978 0 Loop time of 0.866878 on 1 procs for 840 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.349729944 -384.349782262 -384.349782262 Force two-norm initial, final = 0.0758068 3.621e-11 Force max component initial, final = 0.0726026 2.49558e-11 Final line search alpha, max atom move = 1 2.49558e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76761 | 0.76761 | 0.76761 | 0.0 | 88.55 Neigh | 0.00544 | 0.00544 | 0.00544 | 0.0 | 0.63 Comm | 0.022122 | 0.022122 | 0.022122 | 0.0 | 2.55 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.09 Other | | 0.07076 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555641 -384.3622 -384.3622 -45.747512 14.408489 -16.616794 -135.03423 -384.3622 0 555700 -384.36243 -384.36243 -1.7280673 -7.0243829 0.14524056 1.6949403 -384.36243 0 555800 -384.36278 -384.36278 0.99648735 1.131833 0.84340211 1.0142269 -384.36278 0 555900 -384.36278 -384.36278 -0.11371797 -1.1642412 0.70213531 0.12095199 -384.36278 0 556000 -384.36278 -384.36278 0.078527746 0.05668843 0.1600374 0.018857411 -384.36278 0 556100 -384.36278 -384.36278 -0.020118606 -0.026225939 -0.011428905 -0.022700973 -384.36278 0 556200 -384.36278 -384.36278 -4.252938e-06 4.124222e-05 3.2884373e-06 -5.7289471e-05 -384.36278 0 556300 -384.36278 -384.36278 -2.7712064e-07 -5.4148663e-07 -1.3581649e-06 1.0682896e-06 -384.36278 0 556350 -384.36278 -384.36278 5.5266792e-07 -2.8731381e-07 1.1979092e-06 7.4740838e-07 -384.36278 0 Loop time of 0.786659 on 1 procs for 709 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.362197742 -384.362783044 -384.362783044 Force two-norm initial, final = 0.169925 1.82832e-09 Force max component initial, final = 0.162856 1.4446e-09 Final line search alpha, max atom move = 1 1.4446e-09 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68477 | 0.68477 | 0.68477 | 0.0 | 87.05 Neigh | 0.022693 | 0.022693 | 0.022693 | 0.0 | 2.88 Comm | 0.019685 | 0.019685 | 0.019685 | 0.0 | 2.50 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.09 Other | | 0.05871 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556350 -384.38242 -384.38242 -72.026732 19.824693 -25.854726 -210.05016 -384.38242 0 556400 -384.38297 -384.38297 14.700277 11.535376 18.473397 14.09206 -384.38297 0 556500 -384.383 -384.383 -0.56072108 -2.3354581 0.2170634 0.4362315 -384.383 0 556600 -384.383 -384.383 -0.56886954 -1.0139535 0.67378915 -1.3664443 -384.383 0 556700 -384.383 -384.383 -0.13272317 -0.023427685 0.014022868 -0.38876471 -384.383 0 556800 -384.383 -384.383 -0.0016249662 -0.0033882994 -0.00095348184 -0.00053311723 -384.383 0 556900 -384.383 -384.383 -4.6550586e-06 8.5369276e-05 -0.00017379134 7.4456885e-05 -384.383 0 556933 -384.383 -384.383 1.3785169e-06 2.2543058e-05 -3.5399438e-05 1.6991931e-05 -384.383 0 Loop time of 0.607985 on 1 procs for 583 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 = -384.382415961 -384.3830043 -384.3830043 Force two-norm initial, final = 0.263893 5.6866e-08 Force max component initial, final = 0.253304 4.26834e-08 Final line search alpha, max atom move = 1 4.26834e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52174 | 0.52174 | 0.52174 | 0.0 | 85.81 Neigh | 0.016648 | 0.016648 | 0.016648 | 0.0 | 2.74 Comm | 0.017009 | 0.017009 | 0.017009 | 0.0 | 2.80 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.10 Other | | 0.05185 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556933 -384.41046 -384.41046 -100.18393 20.893786 -35.607184 -285.83838 -384.41046 0 557000 -384.41149 -384.41149 2.4377142 2.0172444 20.353106 -15.057208 -384.41149 0 557100 -384.41154 -384.41154 1.1768487 1.2938746 -0.93623628 3.1729079 -384.41154 0 557200 -384.41154 -384.41154 0.46180061 -0.024676179 0.49009711 0.91998089 -384.41154 0 557300 -384.41154 -384.41154 2.5792957 1.3408085 3.4899897 2.9070889 -384.41154 0 557400 -384.41154 -384.41154 -0.071920798 -0.24395081 0.0060184225 0.022169996 -384.41154 0 557500 -384.41154 -384.41154 -0.037948566 -0.065740124 -0.041012437 -0.0070931355 -384.41154 0 557600 -384.41154 -384.41154 -0.00037739812 -0.00055664315 -0.00074802285 0.00017247164 -384.41154 0 557700 -384.41154 -384.41154 3.9545382e-06 1.6074092e-06 -1.9210961e-06 1.2177301e-05 -384.41154 0 557800 -384.41154 -384.41154 8.4059496e-06 1.8075868e-05 8.1790851e-06 -1.0371042e-06 -384.41154 0 557900 -384.41154 -384.41154 1.1650698e-06 6.4180032e-09 7.3143851e-07 2.757353e-06 -384.41154 0 557923 -384.41154 -384.41154 -1.0139658e-06 -1.9939737e-06 1.7549416e-06 -2.8028652e-06 -384.41154 0 Loop time of 0.983878 on 1 procs for 990 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.410461992 -384.411541107 -384.411541107 Force two-norm initial, final = 0.35831 4.73575e-09 Force max component initial, final = 0.344647 3.37975e-09 Final line search alpha, max atom move = 1 3.37975e-09 Iterations, force evaluations = 990 1979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84535 | 0.84535 | 0.84535 | 0.0 | 85.92 Neigh | 0.028564 | 0.028564 | 0.028564 | 0.0 | 2.90 Comm | 0.02745 | 0.02745 | 0.02745 | 0.0 | 2.79 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.09 Other | | 0.08139 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557923 -384.44531 -384.44531 -121.45867 25.702749 -41.465802 -348.61295 -384.44531 0 558000 -384.44693 -384.44693 -10.595921 -2.2947004 -19.759183 -9.7338779 -384.44693 0 558100 -384.44695 -384.44695 0.30663543 0.30594143 0.31323105 0.30073379 -384.44695 0 558200 -384.44695 -384.44695 0.0055964282 -0.058068202 -0.015723877 0.090581364 -384.44695 0 558300 -384.44695 -384.44695 0.0010516404 0.0053134077 -0.0029129407 0.00075445402 -384.44695 0 558400 -384.44695 -384.44695 1.1289254e-05 2.2125556e-05 5.798265e-07 1.116238e-05 -384.44695 0 558471 -384.44695 -384.44695 1.114106e-08 3.1467114e-09 1.2043861e-08 1.8232609e-08 -384.44695 0 Loop time of 0.574392 on 1 procs for 548 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.445307637 -384.446948458 -384.446948458 Force two-norm initial, final = 0.436971 3.39603e-11 Force max component initial, final = 0.420252 2.19813e-11 Final line search alpha, max atom move = 1 2.19813e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48322 | 0.48322 | 0.48322 | 0.0 | 84.13 Neigh | 0.026188 | 0.026188 | 0.026188 | 0.0 | 4.56 Comm | 0.016439 | 0.016439 | 0.016439 | 0.0 | 2.86 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.11 Other | | 0.04781 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558471 -384.48688 -384.48688 -141.36397 28.057964 -46.455577 -405.6943 -384.48688 0 558500 -384.48892 -384.48892 9.994616 11.523602 8.9837054 9.476541 -384.48892 0 558600 -384.48913 -384.48913 1.427575 1.7223374 1.8471956 0.71319205 -384.48913 0 558700 -384.48914 -384.48914 -0.50276744 -0.78486493 -0.98909235 0.26565496 -384.48914 0 558800 -384.48914 -384.48914 0.018484703 0.22068419 0.13492368 -0.30015376 -384.48914 0 558900 -384.48914 -384.48914 0.0024842149 0.052116367 -0.020292949 -0.024370773 -384.48914 0 559000 -384.48914 -384.48914 -0.008889099 -0.0021456639 -0.033566852 0.0090452193 -384.48914 0 559100 -384.48914 -384.48914 -7.0334847e-05 -0.0010574513 -0.000607946 0.0014543928 -384.48914 0 559200 -384.48914 -384.48914 7.9237677e-07 -5.7509448e-05 9.0441599e-06 5.0842419e-05 -384.48914 0 559293 -384.48914 -384.48914 6.6992331e-09 3.9742903e-09 9.895273e-09 6.2281358e-09 -384.48914 0 Loop time of 0.829653 on 1 procs for 822 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.486879652 -384.48913671 -384.48913671 Force two-norm initial, final = 0.508267 1.51205e-11 Force max component initial, final = 0.488945 1.19229e-11 Final line search alpha, max atom move = 1 1.19229e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70678 | 0.70678 | 0.70678 | 0.0 | 85.19 Neigh | 0.029624 | 0.029624 | 0.029624 | 0.0 | 3.57 Comm | 0.023512 | 0.023512 | 0.023512 | 0.0 | 2.83 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.10 Other | | 0.06878 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559293 -384.53426 -384.53426 -156.74603 29.569026 -48.625415 -451.18171 -384.53426 0 559300 -384.53616 -384.53616 -39.012384 -32.300426 -19.777718 -64.959009 -384.53616 0 559400 -384.53709 -384.53709 2.7512266 6.0925445 -0.5090162 2.6701515 -384.53709 0 559500 -384.5371 -384.5371 0.77320145 0.060275645 1.4037584 0.85557028 -384.5371 0 559600 -384.5371 -384.5371 -0.95400865 -0.90695012 -0.66729318 -1.2877826 -384.5371 0 559700 -384.5371 -384.5371 -0.073163847 0.045692048 -0.0081226836 -0.25706091 -384.5371 0 559800 -384.5371 -384.5371 -0.0728403 -0.09894532 -0.037664658 -0.081910923 -384.5371 0 559900 -384.5371 -384.5371 0.0026153393 0.004590776 -0.0006533573 0.0039085993 -384.5371 0 560000 -384.5371 -384.5371 1.8916399e-05 -0.0015215368 0.00049409358 0.0010841924 -384.5371 0 560100 -384.5371 -384.5371 -5.0823255e-09 -9.4830054e-08 -5.6084726e-08 1.356678e-07 -384.5371 0 560192 -384.5371 -384.5371 -3.2356761e-09 -3.6646911e-09 -4.4676517e-09 -1.5746855e-09 -384.5371 0 Loop time of 0.923032 on 1 procs for 899 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 = -384.534263234 -384.537100361 -384.537100361 Force two-norm initial, final = 0.564936 1.01558e-11 Force max component initial, final = 0.543615 5.38153e-12 Final line search alpha, max atom move = 1 5.38153e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75418 | 0.75418 | 0.75418 | 0.0 | 81.71 Neigh | 0.034511 | 0.034511 | 0.034511 | 0.0 | 3.74 Comm | 0.040643 | 0.040643 | 0.040643 | 0.0 | 4.40 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.09 Other | | 0.09269 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560192 -384.5863 -384.5863 -167.47037 26.250016 -47.564618 -481.09651 -384.5863 0 560200 -384.58852 -384.58852 -0.57159156 32.195462 -5.747213 -28.163024 -384.58852 0 560300 -384.58957 -384.58957 19.590451 27.872746 10.736178 20.162429 -384.58957 0 560400 -384.58958 -384.58958 0.13888133 -0.2339563 1.1378309 -0.48723058 -384.58958 0 560500 -384.58958 -384.58958 -0.049024018 -0.28017395 0.22807645 -0.094974555 -384.58958 0 560600 -384.58958 -384.58958 0.075760935 0.12108108 0.0074682185 0.098733504 -384.58958 0 560700 -384.58958 -384.58958 0.0024946078 0.00134016 0.0040510268 0.0020926367 -384.58958 0 560800 -384.58958 -384.58958 7.1781418e-06 5.2762517e-05 -5.1849381e-06 -2.6043153e-05 -384.58958 0 560900 -384.58958 -384.58958 3.648826e-07 4.4155316e-07 2.3213506e-07 4.2095959e-07 -384.58958 0 561000 -384.58958 -384.58958 1.676535e-08 5.3592962e-09 2.323659e-08 2.1700162e-08 -384.58958 0 561023 -384.58958 -384.58958 -2.4842826e-09 -2.0801906e-09 -2.9866096e-09 -2.3860475e-09 -384.58958 0 Loop time of 0.863071 on 1 procs for 831 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.586297114 -384.589576306 -384.589576306 Force two-norm initial, final = 0.60178 7.48969e-12 Force max component initial, final = 0.579485 3.59641e-12 Final line search alpha, max atom move = 1 3.59641e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74015 | 0.74015 | 0.74015 | 0.0 | 85.76 Neigh | 0.030441 | 0.030441 | 0.030441 | 0.0 | 3.53 Comm | 0.023403 | 0.023403 | 0.023403 | 0.0 | 2.71 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.09 Other | | 0.06806 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561023 -384.64096 -384.64096 -171.35911 17.771399 -42.082112 -489.7666 -384.64096 0 561100 -384.64434 -384.64434 -20.293184 -48.621099 16.64504 -28.903492 -384.64434 0 561200 -384.64441 -384.64441 -1.5135005 -1.5323447 -0.35153744 -2.6566192 -384.64441 0 561300 -384.64441 -384.64441 -0.22663514 -0.69746543 -1.5420074 1.5595674 -384.64441 0 561400 -384.64441 -384.64441 -0.27890581 -0.29394916 -0.34992066 -0.1928476 -384.64441 0 561500 -384.64441 -384.64441 -0.054927782 -0.0637778 -0.048760068 -0.052245477 -384.64441 0 561600 -384.64441 -384.64441 0.00059055597 0.010506154 -0.00067820652 -0.0080562792 -384.64441 0 561700 -384.64441 -384.64441 0.022602564 0.026297894 0.033071617 0.0084381813 -384.64441 0 561800 -384.64441 -384.64441 3.0270058e-05 3.1026558e-05 8.9987886e-06 5.0784829e-05 -384.64441 0 561896 -384.64441 -384.64441 -1.0844944e-10 5.4655599e-10 1.173577e-09 -2.0454813e-09 -384.64441 0 Loop time of 0.925207 on 1 procs for 873 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.640955885 -384.644407463 -384.644407463 Force two-norm initial, final = 0.611795 4.50593e-12 Force max component initial, final = 0.589745 2.46353e-12 Final line search alpha, max atom move = 1 2.46353e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7828 | 0.7828 | 0.7828 | 0.0 | 84.61 Neigh | 0.035468 | 0.035468 | 0.035468 | 0.0 | 3.83 Comm | 0.024259 | 0.024259 | 0.024259 | 0.0 | 2.62 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.08 Other | | 0.08176 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561896 -384.69494 -384.69494 -165.0746 6.1683529 -30.667553 -470.7246 -384.69494 0 561900 -384.69558 -384.69558 -513.04887 -752.07669 -573.66508 -213.40484 -384.69558 0 562000 -384.69814 -384.69814 1.0245778 0.096042828 -0.99236165 3.9700522 -384.69814 0 562100 -384.69818 -384.69818 0.41308363 0.5703172 -0.17735355 0.84628722 -384.69818 0 562200 -384.69818 -384.69818 0.048464462 0.091149008 0.072721671 -0.018477292 -384.69818 0 562300 -384.69818 -384.69818 -0.0095154404 0.020070781 0.05873168 -0.10734878 -384.69818 0 562400 -384.69818 -384.69818 -0.00013997195 -0.00014865935 -0.00018305857 -8.8197922e-05 -384.69818 0 562500 -384.69818 -384.69818 -8.4473925e-05 -8.4439592e-05 -8.8052661e-05 -8.0929522e-05 -384.69818 0 562600 -384.69818 -384.69818 6.9102991e-08 -1.0133643e-06 1.2638514e-06 -4.3178176e-08 -384.69818 0 562700 -384.69818 -384.69818 4.8157523e-08 8.5764605e-08 1.2265713e-07 -6.3949165e-08 -384.69818 0 562733 -384.69818 -384.69818 1.8021421e-08 2.3416313e-08 2.1683726e-08 8.9642232e-09 -384.69818 0 Loop time of 0.909563 on 1 procs for 837 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 = -384.694943976 -384.698175963 -384.698175963 Force two-norm initial, final = 0.587186 4.53398e-11 Force max component initial, final = 0.566643 2.81736e-11 Final line search alpha, max atom move = 1 2.81736e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77513 | 0.77513 | 0.77513 | 0.0 | 85.22 Neigh | 0.035364 | 0.035364 | 0.035364 | 0.0 | 3.89 Comm | 0.024863 | 0.024863 | 0.024863 | 0.0 | 2.73 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.09 Other | | 0.07316 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562733 -384.7442 -384.7442 -147.52056 -10.407618 -12.896516 -419.25754 -384.7442 0 562800 -384.74708 -384.74708 1.8436713 -4.0557567 12.42491 -2.8381397 -384.74708 0 562900 -384.74713 -384.74713 1.471802 2.7227328 -0.32546151 2.0181346 -384.74713 0 563000 -384.74714 -384.74714 -1.0677093 -0.65121687 -2.0067285 -0.54518242 -384.74714 0 563100 -384.74714 -384.74714 0.0085163928 0.040903975 0.037587191 -0.052941987 -384.74714 0 563200 -384.74714 -384.74714 -0.025963229 -0.028325714 -0.043102607 -0.0064613654 -384.74714 0 563300 -384.74714 -384.74714 -0.00055515918 -0.0012127673 -0.00014313147 -0.00030957871 -384.74714 0 563400 -384.74714 -384.74714 3.5786551e-06 -6.1122784e-06 5.8647929e-07 1.6261765e-05 -384.74714 0 563500 -384.74714 -384.74714 1.0904378e-08 1.2259711e-07 -7.1631522e-08 -1.8252456e-08 -384.74714 0 563600 -384.74714 -384.74714 1.672061e-08 2.0759576e-08 1.4549064e-08 1.4853191e-08 -384.74714 0 563664 -384.74714 -384.74714 -4.5110406e-09 -2.8580352e-09 -6.174615e-09 -4.5004717e-09 -384.74714 0 Loop time of 0.910934 on 1 procs for 931 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.744202184 -384.74713576 -384.74713576 Force two-norm initial, final = 0.522638 1.07306e-11 Force max component initial, final = 0.504547 7.42873e-12 Final line search alpha, max atom move = 1 7.42873e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.777 | 0.777 | 0.777 | 0.0 | 85.30 Neigh | 0.032752 | 0.032752 | 0.032752 | 0.0 | 3.60 Comm | 0.025633 | 0.025633 | 0.025633 | 0.0 | 2.81 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.10 Other | | 0.07448 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563664 -384.78442 -384.78442 -117.59906 -29.752316 10.97261 -334.01749 -384.78442 0 563700 -384.78599 -384.78599 -13.402869 -15.34855 -2.6853476 -22.174711 -384.78599 0 563800 -384.78607 -384.78607 -1.7848653 -1.8835558 3.0435749 -6.5146151 -384.78607 0 563900 -384.78608 -384.78608 -0.028965083 1.3854247 -0.52045878 -0.95186114 -384.78608 0 564000 -384.78608 -384.78608 0.14504566 0.083261956 0.0023906978 0.34948433 -384.78608 0 564100 -384.78608 -384.78608 0.0072981585 0.014004203 0.0038822247 0.0040080479 -384.78608 0 564200 -384.78608 -384.78608 0.0020333391 -0.0010849416 0.0046668557 0.0025181031 -384.78608 0 Loop time of 0.551832 on 1 procs for 536 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 = -384.784418258 -384.786075279 -384.786075279 Force two-norm initial, final = 0.418119 6.54085e-06 Force max component initial, final = 0.40187 5.61348e-06 Final line search alpha, max atom move = 1 5.61348e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45781 | 0.45781 | 0.45781 | 0.0 | 82.96 Neigh | 0.032572 | 0.032572 | 0.032572 | 0.0 | 5.90 Comm | 0.016184 | 0.016184 | 0.016184 | 0.0 | 2.93 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.09 Other | | 0.04465 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564200 -384.81171 -384.81171 -80.933192 -59.651608 39.176895 -222.32486 -384.81171 0 564300 -384.81244 -384.81244 5.9380594 4.18654 2.7007448 10.926893 -384.81244 0 564400 -384.81245 -384.81245 0.61601846 0.34254753 0.48945511 1.0160527 -384.81245 0 564500 -384.81245 -384.81245 -0.077637514 0.034905668 -0.45508131 0.1872631 -384.81245 0 564600 -384.81245 -384.81245 -0.011037827 0.031892231 -0.035195011 -0.0298107 -384.81245 0 564700 -384.81245 -384.81245 -9.0791559e-05 -0.00018710606 -0.0011720232 0.0010867546 -384.81245 0 564711 -384.81245 -384.81245 0.00034110263 -0.0012879841 0.00178345 0.00052784204 -384.81245 0 Loop time of 0.522231 on 1 procs for 511 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.811711213 -384.812452303 -384.812452303 Force two-norm initial, final = 0.290305 2.73859e-06 Force max component initial, final = 0.267439 2.14484e-06 Final line search alpha, max atom move = 1 2.14484e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44102 | 0.44102 | 0.44102 | 0.0 | 84.45 Neigh | 0.023608 | 0.023608 | 0.023608 | 0.0 | 4.52 Comm | 0.014812 | 0.014812 | 0.014812 | 0.0 | 2.84 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.09 Other | | 0.04223 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564711 -384.82307 -384.82307 -34.269202 -80.694528 68.271436 -90.384514 -384.82307 0 564800 -384.82321 -384.82321 1.8250948 -1.3136819 1.4185238 5.3704425 -384.82321 0 564900 -384.82321 -384.82321 -1.8442111 -0.7560906 -0.033672019 -4.7428708 -384.82321 0 565000 -384.82321 -384.82321 -0.196452 -0.30371034 -0.11818022 -0.16746543 -384.82321 0 565100 -384.82321 -384.82321 -0.00025895771 0.0015538764 -0.0037347213 0.0014039717 -384.82321 0 565200 -384.82321 -384.82321 0.0010578039 0.00086550803 0.0012898816 0.0010180221 -384.82321 0 565300 -384.82321 -384.82321 0.00026161496 0.00023894238 0.00034663853 0.00019926397 -384.82321 0 565400 -384.82321 -384.82321 7.4266332e-06 -1.1886063e-05 1.727885e-05 1.6887112e-05 -384.82321 0 565428 -384.82321 -384.82321 1.4739167e-08 -2.7673719e-08 4.2688575e-08 2.9202645e-08 -384.82321 0 Loop time of 0.708192 on 1 procs for 717 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 = -384.823065056 -384.823211978 -384.823211978 Force two-norm initial, final = 0.170278 1.33604e-09 Force max component initial, final = 0.108712 3.27153e-10 Final line search alpha, max atom move = 1 3.27153e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61762 | 0.61762 | 0.61762 | 0.0 | 87.21 Neigh | 0.011234 | 0.011234 | 0.011234 | 0.0 | 1.59 Comm | 0.019183 | 0.019183 | 0.019183 | 0.0 | 2.71 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.10 Other | | 0.0593 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 565428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565428 -384.81907 -384.81907 10.477007 -102.79624 93.93113 40.296129 -384.81907 0 565500 -384.81914 -384.81914 -0.25798936 0.36568208 -0.39258898 -0.74706119 -384.81914 0 565600 -384.81914 -384.81914 -0.059417837 -0.1171996 -0.1399797 0.078925782 -384.81914 0 565700 -384.81914 -384.81914 0.026915039 0.024756978 0.027903799 0.028084339 -384.81914 0 565800 -384.81914 -384.81914 4.2595353e-05 0.00011918636 0.00029641946 -0.00028781976 -384.81914 0 565900 -384.81914 -384.81914 5.5229186e-09 5.5444226e-09 7.4413833e-09 3.58295e-09 -384.81914 0 565924 -384.81914 -384.81914 4.0027657e-09 6.2442494e-09 5.7219663e-09 4.2081406e-11 -384.81914 0 Loop time of 0.485279 on 1 procs for 496 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.819070434 -384.819137369 -384.819137369 Force two-norm initial, final = 0.175304 1.33956e-11 Force max component initial, final = 0.123635 7.5118e-12 Final line search alpha, max atom move = 1 7.5118e-12 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42836 | 0.42836 | 0.42836 | 0.0 | 88.27 Neigh | 0.0023019 | 0.0023019 | 0.0023019 | 0.0 | 0.47 Comm | 0.012794 | 0.012794 | 0.012794 | 0.0 | 2.64 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.10 Other | | 0.04124 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565924 -384.80117 -384.80117 53.783178 -108.33407 113.86659 155.81701 -384.80117 0 566000 -384.80155 -384.80155 1.059228 0.53439289 -0.57056826 3.2138593 -384.80155 0 566100 -384.80155 -384.80155 -0.3341997 -0.21933808 -0.32657806 -0.45668297 -384.80155 0 566200 -384.80155 -384.80155 -0.036280733 0.075606553 -0.13073088 -0.053717868 -384.80155 0 566300 -384.80155 -384.80155 -0.14273743 -0.14628169 0.081210786 -0.36314139 -384.80155 0 566400 -384.80155 -384.80155 0.035085313 0.03882738 0.030359274 0.036069287 -384.80155 0 566500 -384.80155 -384.80155 -1.0364519e-05 0.00024091522 -0.00040452063 0.00013251185 -384.80155 0 566600 -384.80155 -384.80155 -1.7257182e-07 1.8949752e-07 1.0552667e-07 -8.1273964e-07 -384.80155 0 566700 -384.80155 -384.80155 -1.7952136e-08 3.07949e-08 7.0416736e-08 -1.5506804e-07 -384.80155 0 566763 -384.80155 -384.80155 -1.0486806e-08 -1.3886683e-08 -9.1483786e-09 -8.4253556e-09 -384.80155 0 Loop time of 0.844811 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.801168095 -384.801549975 -384.801549975 Force two-norm initial, final = 0.271293 2.31447e-11 Force max component initial, final = 0.187407 1.67078e-11 Final line search alpha, max atom move = 1 1.67078e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73113 | 0.73113 | 0.73113 | 0.0 | 86.54 Neigh | 0.018114 | 0.018114 | 0.018114 | 0.0 | 2.14 Comm | 0.023153 | 0.023153 | 0.023153 | 0.0 | 2.74 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.10 Other | | 0.07143 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566763 -384.77439 -384.77439 82.810606 -112.10597 121.81319 238.7246 -384.77439 0 566800 -384.77516 -384.77516 -9.7304924 -29.533812 7.9654097 -7.6230752 -384.77516 0 566900 -384.7752 -384.7752 0.31676614 0.93581875 -1.265618 1.2800977 -384.7752 0 567000 -384.7752 -384.7752 -0.047811163 -0.018030119 -0.056394987 -0.069008383 -384.7752 0 567100 -384.7752 -384.7752 -0.06622393 -0.046870013 -0.042412146 -0.10938963 -384.7752 0 567200 -384.7752 -384.7752 0.022281447 0.1349051 -0.051215964 -0.016844794 -384.7752 0 567300 -384.7752 -384.7752 -0.00078203838 0.00055198899 -0.0013446096 -0.0015534945 -384.7752 0 567400 -384.7752 -384.7752 -8.6727181e-05 0.00047913611 -0.0007594031 2.008545e-05 -384.7752 0 567500 -384.7752 -384.7752 9.3136071e-07 -5.0090919e-05 -7.5992425e-06 6.0484244e-05 -384.7752 0 567600 -384.7752 -384.7752 -3.422111e-09 6.90005e-09 -1.3859736e-08 -3.3066473e-09 -384.7752 0 567680 -384.7752 -384.7752 8.9637569e-12 1.1386299e-10 -6.7484208e-10 5.8787036e-10 -384.7752 0 Loop time of 0.932048 on 1 procs for 917 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.774385295 -384.775198525 -384.775198525 Force two-norm initial, final = 0.358121 1.89844e-12 Force max component initial, final = 0.287145 8.11685e-13 Final line search alpha, max atom move = 1 8.11685e-13 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79691 | 0.79691 | 0.79691 | 0.0 | 85.50 Neigh | 0.031136 | 0.031136 | 0.031136 | 0.0 | 3.34 Comm | 0.025961 | 0.025961 | 0.025961 | 0.0 | 2.79 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.09 Other | | 0.07698 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567680 -384.743 -384.743 99.954499 -107.21717 123.08485 283.99582 -384.743 0 567700 -384.74399 -384.74399 -3.2125248 10.253989 -3.0104319 -16.881132 -384.74399 0 567800 -384.7441 -384.7441 1.469757 0.10406823 4.4447271 -0.13952428 -384.7441 0 567900 -384.74411 -384.74411 -0.4431163 -0.27864474 -0.94866405 -0.1020401 -384.74411 0 568000 -384.74411 -384.74411 -0.39161297 -0.57727434 -0.50673856 -0.090826019 -384.74411 0 568100 -384.74411 -384.74411 0.019326932 -0.019843229 -0.048842418 0.12666644 -384.74411 0 568200 -384.74411 -384.74411 0.0059763978 0.011123371 -0.01768967 0.024495493 -384.74411 0 568300 -384.74411 -384.74411 0.0007745746 0.0032509047 -2.1021061e-05 -0.00090615986 -384.74411 0 568400 -384.74411 -384.74411 3.3661306e-06 4.4073949e-06 6.140216e-06 -4.4921904e-07 -384.74411 0 568464 -384.74411 -384.74411 -1.4746314e-08 -2.0800051e-08 -1.4488472e-08 -8.9504197e-09 -384.74411 0 Loop time of 0.81395 on 1 procs for 784 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.742996043 -384.744105801 -384.744105801 Force two-norm initial, final = 0.404772 3.41076e-11 Force max component initial, final = 0.341639 2.50324e-11 Final line search alpha, max atom move = 1 2.50324e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69352 | 0.69352 | 0.69352 | 0.0 | 85.20 Neigh | 0.02931 | 0.02931 | 0.02931 | 0.0 | 3.60 Comm | 0.022794 | 0.022794 | 0.022794 | 0.0 | 2.80 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.10 Other | | 0.06734 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568464 -384.71137 -384.71137 102.99562 -97.848339 114.1334 292.70181 -384.71137 0 568500 -384.71247 -384.71247 1.3340072 -1.5888455 1.4807938 4.1100732 -384.71247 0 568600 -384.71254 -384.71254 -0.096948917 0.69273764 -1.0523245 0.068740125 -384.71254 0 568700 -384.71254 -384.71254 0.1316325 0.27012521 0.068825204 0.055947091 -384.71254 0 568800 -384.71254 -384.71254 0.070778862 0.10166336 0.11287509 -0.0022018686 -384.71254 0 568900 -384.71254 -384.71254 0.00034483456 0.0012939307 0.0018831738 -0.0021426007 -384.71254 0 569000 -384.71254 -384.71254 0.00018757325 0.00024475948 0.00015451875 0.00016344151 -384.71254 0 569100 -384.71254 -384.71254 6.4966912e-06 4.8145523e-06 3.3661104e-06 1.1309411e-05 -384.71254 0 569190 -384.71254 -384.71254 1.3485292e-09 1.9430872e-09 2.9869803e-09 -8.844799e-10 -384.71254 0 Loop time of 0.737054 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 = -384.711374451 -384.712536537 -384.712536537 Force two-norm initial, final = 0.407165 1.00503e-10 Force max component initial, final = 0.352163 2.3143e-11 Final line search alpha, max atom move = 1 2.3143e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62877 | 0.62877 | 0.62877 | 0.0 | 85.31 Neigh | 0.025195 | 0.025195 | 0.025195 | 0.0 | 3.42 Comm | 0.020744 | 0.020744 | 0.020744 | 0.0 | 2.81 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.09 Other | | 0.06156 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569190 -384.68213 -384.68213 97.256817 -83.421507 100.15324 275.03872 -384.68213 0 569200 -384.6829 -384.6829 -16.538576 -0.063813959 -83.23537 33.683456 -384.6829 0 569300 -384.68314 -384.68314 1.783821 2.5352091 1.2174972 1.5987565 -384.68314 0 569400 -384.68315 -384.68315 0.37718485 0.45156975 0.18307352 0.49691129 -384.68315 0 569500 -384.68315 -384.68315 -0.0044231172 -0.017765504 -0.016425982 0.020922134 -384.68315 0 569600 -384.68315 -384.68315 0.00079036949 -0.00038997842 0.00078765797 0.0019734289 -384.68315 0 569700 -384.68315 -384.68315 3.1541723e-06 2.9892372e-06 3.0052107e-06 3.4680692e-06 -384.68315 0 569798 -384.68315 -384.68315 -3.9065826e-09 -8.8827702e-09 -1.4954635e-09 -1.3415141e-09 -384.68315 0 Loop time of 0.608558 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 = -384.682131797 -384.683145166 -384.683145166 Force two-norm initial, final = 0.376844 1.26453e-11 Force max component initial, final = 0.330963 1.06926e-11 Final line search alpha, max atom move = 1 1.06926e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51855 | 0.51855 | 0.51855 | 0.0 | 85.21 Neigh | 0.022468 | 0.022468 | 0.022468 | 0.0 | 3.69 Comm | 0.017143 | 0.017143 | 0.017143 | 0.0 | 2.82 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.09 Other | | 0.04969 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569798 -384.65735 -384.65735 83.764432 -66.616984 82.046543 235.86374 -384.65735 0 569800 -384.65741 -384.65741 -11.402082 -0.27005369 5.2539395 -39.190132 -384.65741 0 569900 -384.65809 -384.65809 -0.4383741 -0.2231225 -0.18078683 -0.91121297 -384.65809 0 570000 -384.6581 -384.6581 -0.14115223 -0.70635009 -0.54472434 0.82761774 -384.6581 0 570100 -384.6581 -384.6581 0.00065438423 0.070050911 -0.031998272 -0.036089485 -384.6581 0 570190 -384.6581 -384.6581 0.040654995 0.029663681 0.036318857 0.055982449 -384.6581 0 Loop time of 0.443211 on 1 procs for 392 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.657354073 -384.658095853 -384.658095853 Force two-norm initial, final = 0.320124 0.000106245 Force max component initial, final = 0.283865 6.73693e-05 Final line search alpha, max atom move = 1 6.73693e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36612 | 0.36612 | 0.36612 | 0.0 | 82.61 Neigh | 0.02642 | 0.02642 | 0.02642 | 0.0 | 5.96 Comm | 0.013086 | 0.013086 | 0.013086 | 0.0 | 2.95 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.11 Other | | 0.037 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570190 -384.63805 -384.63805 66.265063 -47.204242 61.947083 184.05235 -384.63805 0 570200 -384.63839 -384.63839 -33.594485 -2.8888972 -89.201635 -8.6929213 -384.63839 0 570300 -384.6385 -384.6385 -0.44295208 -0.33315134 -0.024310701 -0.97139419 -384.6385 0 570400 -384.6385 -384.6385 -0.013626465 -0.026831253 0.055261021 -0.069309161 -384.6385 0 570500 -384.6385 -384.6385 2.120322e-05 5.7601934e-05 0.00039400753 -0.00038799981 -384.6385 0 570600 -384.6385 -384.6385 -1.3233711e-06 -5.8759392e-06 2.7162459e-06 -8.1041999e-07 -384.6385 0 570700 -384.6385 -384.6385 3.8684415e-09 -6.7728345e-09 1.404835e-08 4.3298087e-09 -384.6385 0 570728 -384.6385 -384.6385 3.4038506e-09 2.2254927e-09 1.4781056e-09 6.5079533e-09 -384.6385 0 Loop time of 0.515985 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 = -384.638054619 -384.638502618 -384.638502618 Force two-norm initial, final = 0.247529 1.38961e-11 Force max component initial, final = 0.221539 7.83291e-12 Final line search alpha, max atom move = 1 7.83291e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44706 | 0.44706 | 0.44706 | 0.0 | 86.64 Neigh | 0.010941 | 0.010941 | 0.010941 | 0.0 | 2.12 Comm | 0.014536 | 0.014536 | 0.014536 | 0.0 | 2.82 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.09 Other | | 0.04287 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 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 : 570728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570728 -384.62579 -384.62579 42.336622 -30.523427 39.32868 118.20461 -384.62579 0 570743 -384.62594 -384.62594 1.0103433 -2.5715123 4.6315486 0.97099375 -384.62594 0 Loop time of 0.0272298 on 1 procs for 15 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.625788177 -384.62594438 -384.62594438 Force two-norm initial, final = 0.159012 0.00956327 Force max component initial, final = 0.142295 0.00557573 Final line search alpha, max atom move = 0.00012207 6.80632e-07 Iterations, force evaluations = 15 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021353 | 0.021353 | 0.021353 | 0.0 | 78.42 Neigh | 0.0030761 | 0.0030761 | 0.0030761 | 0.0 | 11.30 Comm | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.10 Other | | 0.001923 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 570743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570743 -384.61992 -384.61992 21.738179 -11.725698 23.197886 53.742349 -384.61992 0 570800 -384.62003 -384.62003 24.402553 33.161679 7.9148481 32.13113 -384.62003 0 570900 -384.62004 -384.62004 0.46079343 0.93383762 0.42220605 0.026336603 -384.62004 0 571000 -384.62004 -384.62004 1.2905577 0.47981229 1.8137243 1.5781366 -384.62004 0 571100 -384.62004 -384.62004 -0.085585263 -0.077282883 -0.049425938 -0.13004697 -384.62004 0 571200 -384.62004 -384.62004 -9.9953716e-05 -0.00028556455 0.00035540086 -0.00036969747 -384.62004 0 571300 -384.62004 -384.62004 -8.4934487e-06 -4.5387898e-05 -6.374621e-05 8.3653762e-05 -384.62004 0 571400 -384.62004 -384.62004 2.2794062e-07 3.5027617e-07 3.8143974e-07 -4.789406e-08 -384.62004 0 571500 -384.62004 -384.62004 3.0027835e-09 5.3954325e-09 -5.0340712e-08 5.395363e-08 -384.62004 0 571524 -384.62004 -384.62004 -7.3483569e-09 -4.9739175e-09 1.0844813e-09 -1.8155634e-08 -384.62004 0 Loop time of 0.757333 on 1 procs for 781 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 = -384.619918705 -384.620038999 -384.620038999 Force two-norm initial, final = 0.0747404 2.63771e-11 Force max component initial, final = 0.0646993 2.18571e-11 Final line search alpha, max atom move = 1 2.18571e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65752 | 0.65752 | 0.65752 | 0.0 | 86.82 Neigh | 0.013988 | 0.013988 | 0.013988 | 0.0 | 1.85 Comm | 0.020947 | 0.020947 | 0.020947 | 0.0 | 2.77 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.10 Other | | 0.06395 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 571524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571524 -384.62231 -384.62231 -7.5290818 3.9775809 -6.6632962 -19.90153 -384.62231 0 571600 -384.62232 -384.62232 0.64973452 -1.5488496 0.80041035 2.6976428 -384.62232 0 571700 -384.62232 -384.62232 0.58974736 1.0487326 -0.34302054 1.0635301 -384.62232 0 571800 -384.62232 -384.62232 0.51561601 0.94141002 0.68820081 -0.082762787 -384.62232 0 571900 -384.62232 -384.62232 0.0030902398 -0.030644961 0.052123177 -0.012207497 -384.62232 0 572000 -384.62232 -384.62232 -4.0999056e-05 8.1457141e-05 -0.0002213874 1.6933091e-05 -384.62232 0 572100 -384.62232 -384.62232 -6.5618168e-06 -8.6498983e-06 -5.5332695e-06 -5.5022825e-06 -384.62232 0 572200 -384.62232 -384.62232 -2.2016809e-08 -3.2624644e-07 -6.4481607e-08 3.2467762e-07 -384.62232 0 572300 -384.62232 -384.62232 1.0287614e-07 7.4084317e-08 1.5835272e-07 7.6191394e-08 -384.62232 0 572400 -384.62232 -384.62232 -1.6627449e-09 -6.3622042e-11 -1.2998456e-09 -3.624767e-09 -384.62232 0 572412 -384.62232 -384.62232 -3.8056526e-09 3.9147904e-10 2.103081e-09 -1.3911518e-08 -384.62232 0 Loop time of 0.842449 on 1 procs for 888 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.622312894 -384.622323246 -384.622323246 Force two-norm initial, final = 0.0271483 1.85288e-11 Force max component initial, final = 0.02396 1.67485e-11 Final line search alpha, max atom move = 1 1.67485e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74425 | 0.74425 | 0.74425 | 0.0 | 88.34 Neigh | 0.0022879 | 0.0022879 | 0.0022879 | 0.0 | 0.27 Comm | 0.022535 | 0.022535 | 0.022535 | 0.0 | 2.67 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.10 Other | | 0.07234 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572412 -384.63183 -384.63183 -31.700284 21.230891 -28.842063 -87.489681 -384.63183 0 572500 -384.63194 -384.63194 0.17193155 -0.88596885 -0.58429818 1.9860617 -384.63194 0 572600 -384.63194 -384.63194 0.25835584 -0.69409056 -0.18932834 1.6584864 -384.63194 0 572700 -384.63194 -384.63194 0.072817233 0.071999543 0.066418023 0.080034135 -384.63194 0 572800 -384.63194 -384.63194 0.00015800227 0.00014136545 0.00043569393 -0.00010305257 -384.63194 0 572900 -384.63194 -384.63194 3.9469489e-05 3.1568895e-05 2.5321612e-05 6.1517961e-05 -384.63194 0 572992 -384.63194 -384.63194 -6.8223804e-07 -1.6286456e-06 -7.9965308e-07 3.815846e-07 -384.63194 0 Loop time of 0.60062 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 = -384.631829246 -384.631937311 -384.631937311 Force two-norm initial, final = 0.117204 2.24544e-09 Force max component initial, final = 0.10533 1.96055e-09 Final line search alpha, max atom move = 1 1.96055e-09 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51963 | 0.51963 | 0.51963 | 0.0 | 86.52 Neigh | 0.01103 | 0.01103 | 0.01103 | 0.0 | 1.84 Comm | 0.016877 | 0.016877 | 0.016877 | 0.0 | 2.81 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.09 Other | | 0.05241 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 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 : 572992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572992 -384.64803 -384.64803 -53.341851 39.263363 -49.349742 -149.93917 -384.64803 0 573000 -384.64825 -384.64825 -71.920497 -61.797044 -61.324729 -92.639719 -384.64825 0 573100 -384.64834 -384.64834 -2.323562 -6.4247304 -0.80032984 0.25437428 -384.64834 0 573200 -384.64834 -384.64834 -0.026201043 -0.50406056 0.64635456 -0.22089713 -384.64834 0 573300 -384.64834 -384.64834 -0.52233633 -0.87965418 -0.24625043 -0.44110438 -384.64834 0 573394 -384.64834 -384.64834 0.0029770509 -0.018482841 -0.082112363 0.10952636 -384.64834 0 Loop time of 0.402662 on 1 procs for 402 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.648026231 -384.648339329 -384.648339329 Force two-norm initial, final = 0.201493 0.000168533 Force max component initial, final = 0.180504 0.000131861 Final line search alpha, max atom move = 1 0.000131861 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33571 | 0.33571 | 0.33571 | 0.0 | 83.37 Neigh | 0.021686 | 0.021686 | 0.021686 | 0.0 | 5.39 Comm | 0.011932 | 0.011932 | 0.011932 | 0.0 | 2.96 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.09 Other | | 0.0329 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573394 -384.6704 -384.6704 -72.616102 55.635525 -69.161399 -204.32243 -384.6704 0 573400 -384.67075 -384.67075 201.22624 187.82185 237.78028 178.0766 -384.67075 0 573500 -384.67098 -384.67098 -3.9269399 -5.7408938 0.061810392 -6.1017364 -384.67098 0 573600 -384.67099 -384.67099 -0.84445443 -0.99502889 0.58346275 -2.1217971 -384.67099 0 573700 -384.67099 -384.67099 -0.035996889 -0.026905449 0.073426583 -0.1545118 -384.67099 0 573800 -384.67099 -384.67099 0.016244934 0.033459464 0.025562774 -0.010287436 -384.67099 0 573900 -384.67099 -384.67099 -3.095924e-05 0.0001528636 -9.1007485e-05 -0.00015473384 -384.67099 0 574000 -384.67099 -384.67099 -9.1516067e-06 -9.437857e-06 -8.5954346e-06 -9.4215284e-06 -384.67099 0 574100 -384.67099 -384.67099 -1.5476981e-10 -8.780478e-08 6.1616007e-08 2.5724464e-08 -384.67099 0 574200 -384.67099 -384.67099 4.5570263e-09 1.7278275e-08 3.1774185e-09 -6.7846148e-09 -384.67099 0 574212 -384.67099 -384.67099 3.115167e-08 1.6784751e-08 3.3226533e-08 4.3443727e-08 -384.67099 0 Loop time of 0.798622 on 1 procs for 818 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.670398545 -384.670985653 -384.670985653 Force two-norm initial, final = 0.275881 6.98714e-11 Force max component initial, final = 0.245951 5.22993e-11 Final line search alpha, max atom move = 1 5.22993e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68275 | 0.68275 | 0.68275 | 0.0 | 85.49 Neigh | 0.024786 | 0.024786 | 0.024786 | 0.0 | 3.10 Comm | 0.022582 | 0.022582 | 0.022582 | 0.0 | 2.83 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.09 Other | | 0.06759 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574212 -384.69751 -384.69751 -86.114662 73.052227 -86.733144 -244.66307 -384.69751 0 574300 -384.69835 -384.69835 1.3473252 2.3867377 0.32590127 1.3293367 -384.69835 0 574400 -384.69837 -384.69837 -0.011658831 0.055469419 -0.079954938 -0.010490974 -384.69837 0 574500 -384.69837 -384.69837 -0.080877043 0.0055926156 0.014192344 -0.26241609 -384.69837 0 574600 -384.69837 -384.69837 -0.0039165487 0.019450556 0.019000172 -0.050200374 -384.69837 0 574700 -384.69837 -384.69837 1.0168728e-06 4.2752393e-06 -3.9039374e-06 2.6793164e-06 -384.69837 0 574800 -384.69837 -384.69837 -5.449596e-07 6.0740876e-07 -1.128124e-06 -1.1141636e-06 -384.69837 0 574900 -384.69837 -384.69837 1.375145e-08 2.1351206e-08 1.5184693e-08 4.718452e-09 -384.69837 0 574957 -384.69837 -384.69837 5.1333294e-09 3.0601832e-09 1.2425832e-08 -8.602718e-11 -384.69837 0 Loop time of 0.726439 on 1 procs for 745 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.697505774 -384.698365481 -384.698365481 Force two-norm initial, final = 0.333908 1.58673e-11 Force max component initial, final = 0.294475 1.49546e-11 Final line search alpha, max atom move = 1 1.49546e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61858 | 0.61858 | 0.61858 | 0.0 | 85.15 Neigh | 0.025326 | 0.025326 | 0.025326 | 0.0 | 3.49 Comm | 0.020783 | 0.020783 | 0.020783 | 0.0 | 2.86 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.09 Other | | 0.06093 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574957 -384.72796 -384.72796 -94.815205 86.77606 -101.21673 -270.00495 -384.72796 0 575000 -384.72895 -384.72895 -0.90529231 -1.795605 -3.2032064 2.2829344 -384.72895 0 575009 -384.72931 -384.72931 14.11219 2.1191885 1.8101613 38.40722 -384.72931 0 Loop time of 0.0886052 on 1 procs for 52 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.727955284 -384.729314968 -384.729314968 Force two-norm initial, final = 0.372693 0.047221 Force max component initial, final = 0.32493 0.0462273 Final line search alpha, max atom move = 3.8147e-06 1.76343e-07 Iterations, force evaluations = 52 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062051 | 0.062051 | 0.062051 | 0.0 | 70.03 Neigh | 0.016915 | 0.016915 | 0.016915 | 0.0 | 19.09 Comm | 0.0032151 | 0.0032151 | 0.0032151 | 0.0 | 3.63 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.08 Other | | 0.00634 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575009 -384.75979 -384.75979 -82.421089 97.702614 -109.26238 -235.7035 -384.75979 0 575100 -384.76099 -384.76099 -32.160572 -1.5185875 -30.646803 -64.316326 -384.76099 0 575200 -384.7614 -384.7614 -3.0292238 -3.7789736 -1.9820372 -3.3266605 -384.7614 0 575300 -384.7614 -384.7614 -0.04733092 -0.18719875 -0.30618022 0.35138621 -384.7614 0 575400 -384.7614 -384.7614 -0.11890294 -0.11051706 -0.20734217 -0.038849586 -384.7614 0 575500 -384.7614 -384.7614 0.0085514336 0.1374871 -0.18606974 0.074236935 -384.7614 0 575600 -384.7614 -384.7614 -0.18608483 -0.19176551 -0.17726882 -0.18922015 -384.7614 0 575700 -384.7614 -384.7614 0.0022392604 0.012983986 0.04699223 -0.053258435 -384.7614 0 575800 -384.7614 -384.7614 1.4092472e-07 -8.6095563e-06 1.0517208e-05 -1.4848778e-06 -384.7614 0 575814 -384.7614 -384.7614 1.8191329e-07 1.86398e-06 -1.5004021e-06 1.8216193e-07 -384.7614 0 Loop time of 0.807089 on 1 procs for 805 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.75979237 -384.761399038 -384.761399038 Force two-norm initial, final = 0.34532 7.14495e-09 Force max component initial, final = 0.283602 2.24191e-09 Final line search alpha, max atom move = 1 2.24191e-09 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67868 | 0.67868 | 0.67868 | 0.0 | 84.09 Neigh | 0.036266 | 0.036266 | 0.036266 | 0.0 | 4.49 Comm | 0.023623 | 0.023623 | 0.023623 | 0.0 | 2.93 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.10 Other | | 0.06758 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575814 -384.78936 -384.78936 -86.923671 103.66952 -115.80541 -248.63512 -384.78936 0 575900 -384.79028 -384.79028 0.14111722 7.0613574 -1.6617681 -4.9762376 -384.79028 0 576000 -384.79029 -384.79029 -0.29542707 -0.38101819 -0.25036452 -0.2548985 -384.79029 0 576100 -384.79029 -384.79029 -0.17918977 -0.74329745 -0.097722134 0.30345028 -384.79029 0 576200 -384.79029 -384.79029 -0.0037265874 0.008979643 0.014584384 -0.034743789 -384.79029 0 576300 -384.79029 -384.79029 -8.6816365e-05 -0.00061402496 0.0004752823 -0.00012170644 -384.79029 0 576400 -384.79029 -384.79029 -1.821051e-05 -5.4247393e-05 -9.7162952e-06 9.3321597e-06 -384.79029 0 576500 -384.79029 -384.79029 -1.7293741e-05 -1.805678e-05 -1.6415632e-05 -1.7408811e-05 -384.79029 0 576600 -384.79029 -384.79029 -9.6603796e-09 -1.2941825e-08 -5.6099046e-09 -1.0429409e-08 -384.79029 0 576658 -384.79029 -384.79029 -1.9393137e-10 8.9576376e-09 -8.700361e-10 -8.6693957e-09 -384.79029 0 Loop time of 0.796477 on 1 procs for 844 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789358348 -384.790289444 -384.790289444 Force two-norm initial, final = 0.361953 1.57211e-11 Force max component initial, final = 0.299121 1.0772e-11 Final line search alpha, max atom move = 1 1.0772e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68513 | 0.68513 | 0.68513 | 0.0 | 86.02 Neigh | 0.021112 | 0.021112 | 0.021112 | 0.0 | 2.65 Comm | 0.022523 | 0.022523 | 0.022523 | 0.0 | 2.83 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.10 Other | | 0.06677 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 51 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576658 -384.81151 -384.81151 -64.515529 106.04981 -111.16183 -188.43456 -384.81151 0 576700 -384.81205 -384.81205 24.158842 25.729582 6.7418016 40.005142 -384.81205 0 576800 -384.81207 -384.81207 -0.65807462 0.19285496 -0.63672929 -1.5303495 -384.81207 0 576900 -384.81207 -384.81207 0.09960897 0.28706163 -0.066094052 0.077859336 -384.81207 0 577000 -384.81207 -384.81207 0.13294374 0.35873705 -0.17984081 0.21993497 -384.81207 0 577100 -384.81207 -384.81207 0.012874714 0.0041601212 0.0047412615 0.029722759 -384.81207 0 577200 -384.81207 -384.81207 2.3683176e-06 -8.9263565e-06 -1.8977783e-05 3.5009092e-05 -384.81207 0 577300 -384.81207 -384.81207 -1.9412631e-08 1.0620128e-07 1.005441e-07 -2.6498328e-07 -384.81207 0 577400 -384.81207 -384.81207 -2.519311e-09 4.0498405e-10 4.2832874e-09 -1.2246205e-08 -384.81207 0 577402 -384.81207 -384.81207 2.7487725e-10 -1.4258571e-09 -2.4664719e-09 4.7169607e-09 -384.81207 0 Loop time of 0.73857 on 1 procs for 744 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.811514345 -384.812072255 -384.812072255 Force two-norm initial, final = 0.299019 8.29587e-12 Force max component initial, final = 0.226667 5.67464e-12 Final line search alpha, max atom move = 1 5.67464e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6291 | 0.6291 | 0.6291 | 0.0 | 85.18 Neigh | 0.024486 | 0.024486 | 0.024486 | 0.0 | 3.32 Comm | 0.021158 | 0.021158 | 0.021158 | 0.0 | 2.86 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.09 Other | | 0.063 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577402 -384.82277 -384.82277 -31.555947 101.8201 -102.22661 -94.261332 -384.82277 0 577500 -384.82294 -384.82294 -2.7508751 -6.5783308 -0.31540619 -1.3588884 -384.82294 0 577600 -384.82294 -384.82294 -0.25415533 -0.26563591 -0.25220273 -0.24462735 -384.82294 0 577700 -384.82295 -384.82295 -0.463953 -0.52476369 -0.24667958 -0.62041572 -384.82295 0 577800 -384.82295 -384.82295 0.081492802 0.11910276 -0.087970556 0.2133462 -384.82295 0 577900 -384.82295 -384.82295 0.027631839 0.044159935 -0.029262199 0.06799778 -384.82295 0 578000 -384.82295 -384.82295 0.03716633 0.05814091 -0.0015229923 0.054881073 -384.82295 0 578100 -384.82295 -384.82295 0.056963212 0.027506243 0.14330248 8.0911075e-05 -384.82295 0 578200 -384.82295 -384.82295 0.00017882533 -0.0090878042 -0.0046381834 0.014262464 -384.82295 0 578256 -384.82295 -384.82295 5.3925923e-05 0.0011285549 0.00080103081 -0.001767808 -384.82295 0 Loop time of 0.830427 on 1 procs for 854 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.822772723 -384.822945635 -384.822945635 Force two-norm initial, final = 0.209907 4.32595e-06 Force max component initial, final = 0.122956 2.12641e-06 Final line search alpha, max atom move = 1 2.12641e-06 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71874 | 0.71874 | 0.71874 | 0.0 | 86.55 Neigh | 0.015873 | 0.015873 | 0.015873 | 0.0 | 1.91 Comm | 0.023206 | 0.023206 | 0.023206 | 0.0 | 2.79 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.10 Other | | 0.07161 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578256 -384.81931 -384.81931 12.515072 88.2585 -79.847084 29.133801 -384.81931 0 578300 -384.81935 -384.81935 7.3019657 14.552452 1.7495108 5.6039343 -384.81935 0 578400 -384.81935 -384.81935 0.49283444 0.070439765 0.95333529 0.45472826 -384.81935 0 578500 -384.81935 -384.81935 0.19522804 0.25569376 0.10466228 0.22532809 -384.81935 0 578600 -384.81935 -384.81935 0.23937789 0.45668254 0.19421304 0.067238107 -384.81935 0 578700 -384.81935 -384.81935 -0.11117816 -0.22536949 0.055782128 -0.16394711 -384.81935 0 578768 -384.81935 -384.81935 -0.013999926 -0.0073366047 -0.016295479 -0.018367694 -384.81935 0 Loop time of 0.495944 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 = -384.819307373 -384.819354845 -384.819354845 Force two-norm initial, final = 0.148198 3.22781e-05 Force max component initial, final = 0.106151 2.2091e-05 Final line search alpha, max atom move = 1 2.2091e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4345 | 0.4345 | 0.4345 | 0.0 | 87.61 Neigh | 0.0037522 | 0.0037522 | 0.0037522 | 0.0 | 0.76 Comm | 0.013767 | 0.013767 | 0.013767 | 0.0 | 2.78 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.10 Other | | 0.04331 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 578768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578768 -384.79986 -384.79986 60.44045 67.06373 -53.70651 167.96413 -384.79986 0 578800 -384.80025 -384.80025 5.0628968 13.903222 -2.2573239 3.5427925 -384.80025 0 578824 -384.80026 -384.80026 -3.5107337 -8.6693946 2.1580719 -4.0208784 -384.80026 0 Loop time of 0.08096 on 1 procs for 56 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 = -384.799863104 -384.800257004 -384.800257004 Force two-norm initial, final = 0.233942 0.0137346 Force max component initial, final = 0.202018 0.0104274 Final line search alpha, max atom move = 6.10352e-05 6.36441e-07 Iterations, force evaluations = 56 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058385 | 0.058385 | 0.058385 | 0.0 | 72.12 Neigh | 0.01363 | 0.01363 | 0.01363 | 0.0 | 16.84 Comm | 0.002898 | 0.002898 | 0.002898 | 0.0 | 3.58 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.08 Other | | 0.005965 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578824 -384.76541 -384.76541 103.92323 35.352086 -23.960165 300.37775 -384.76541 0 578900 -384.76667 -384.76667 -5.2120126 -3.7279232 -9.5213458 -2.3867686 -384.76667 0 579000 -384.76671 -384.76671 -0.06480263 3.2382235 -0.89617048 -2.5364609 -384.76671 0 579100 -384.76671 -384.76671 0.27344427 0.25878788 0.28500953 0.27653539 -384.76671 0 579200 -384.76671 -384.76671 3.8854431e-06 0.00039704435 -0.0003614586 -2.3929421e-05 -384.76671 0 579300 -384.76671 -384.76671 -7.5930762e-08 -6.2390222e-08 -9.9349868e-08 -6.6052197e-08 -384.76671 0 579400 -384.76671 -384.76671 -4.5976003e-08 -3.4995684e-08 -4.5018843e-08 -5.7913482e-08 -384.76671 0 579404 -384.76671 -384.76671 -5.6096903e-09 -4.789216e-09 -5.0289611e-09 -7.0108937e-09 -384.76671 0 Loop time of 0.578593 on 1 procs for 580 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.765406311 -384.766709104 -384.766709104 Force two-norm initial, final = 0.37893 1.54702e-11 Force max component initial, final = 0.36131 8.43172e-12 Final line search alpha, max atom move = 1 8.43172e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48038 | 0.48038 | 0.48038 | 0.0 | 83.03 Neigh | 0.033022 | 0.033022 | 0.033022 | 0.0 | 5.71 Comm | 0.017282 | 0.017282 | 0.017282 | 0.0 | 2.99 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.09 Other | | 0.04724 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579404 -384.71938 -384.71938 146.86273 19.657405 1.3729944 419.55779 -384.71938 0 579500 -384.7217 -384.7217 7.7355256 -0.6556037 13.273876 10.588305 -384.7217 0 579600 -384.72172 -384.72172 0.40296003 0.2173591 0.24081442 0.75070659 -384.72172 0 579700 -384.72172 -384.72172 0.0025399781 -0.017520756 0.0076978083 0.017442882 -384.72172 0 579800 -384.72172 -384.72172 0.0011605977 -0.0041827698 0.0085563078 -0.00089174507 -384.72172 0 579900 -384.72172 -384.72172 -3.8728494e-06 -3.1778523e-06 -4.0726027e-06 -4.3680933e-06 -384.72172 0 580000 -384.72172 -384.72172 -5.1698463e-08 -5.2225197e-08 -6.4179715e-08 -3.8690476e-08 -384.72172 0 580078 -384.72172 -384.72172 5.7205281e-09 -8.5764162e-10 7.7782458e-09 1.024098e-08 -384.72172 0 Loop time of 0.656349 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.719382243 -384.721719645 -384.721719645 Force two-norm initial, final = 0.523586 2.39085e-11 Force max component initial, final = 0.504741 1.23177e-11 Final line search alpha, max atom move = 1 1.23177e-11 Iterations, force evaluations = 674 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55383 | 0.55383 | 0.55383 | 0.0 | 84.38 Neigh | 0.029135 | 0.029135 | 0.029135 | 0.0 | 4.44 Comm | 0.018955 | 0.018955 | 0.018955 | 0.0 | 2.89 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.09 Other | | 0.05368 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580078 -384.66636 -384.66636 174.12872 -1.7078396 24.04226 500.05173 -384.66636 0 580100 -384.6692 -384.6692 0.17526875 6.0765494 15.926679 -21.477422 -384.6692 0 580200 -384.66958 -384.66958 5.0079925 5.9364927 9.290716 -0.20323125 -384.66958 0 580300 -384.66959 -384.66959 0.48751713 -2.0968205 1.0277269 2.531645 -384.66959 0 580400 -384.66959 -384.66959 -0.64166533 -0.1903267 -0.86585492 -0.86881436 -384.66959 0 580500 -384.66959 -384.66959 -0.00041933112 -0.0013275849 0.0022157916 -0.0021462001 -384.66959 0 580513 -384.66959 -384.66959 0.00094458783 -0.0048590903 0.0050460102 0.0026468435 -384.66959 0 Loop time of 0.440075 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 = -384.666361053 -384.669586198 -384.669586198 Force two-norm initial, final = 0.62369 1.23476e-05 Force max component initial, final = 0.601707 6.07345e-06 Final line search alpha, max atom move = 1 6.07345e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35618 | 0.35618 | 0.35618 | 0.0 | 80.94 Neigh | 0.034673 | 0.034673 | 0.034673 | 0.0 | 7.88 Comm | 0.013617 | 0.013617 | 0.013617 | 0.0 | 3.09 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.10 Other | | 0.03508 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 83 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580513 -384.61095 -384.61095 187.77733 -18.03628 40.125431 541.24284 -384.61095 0 580600 -384.61458 -384.61458 -1.5914043 1.2226114 -2.3783934 -3.618431 -384.61458 0 580700 -384.61465 -384.61465 0.26179472 2.0307747 0.6070322 -1.8524227 -384.61465 0 580800 -384.61465 -384.61465 0.002683003 0.012666761 0.098341147 -0.1029589 -384.61465 0 580900 -384.61465 -384.61465 0.12644989 0.10360519 0.11881491 0.15692957 -384.61465 0 581000 -384.61465 -384.61465 -2.3633615e-05 -0.00038303619 -0.00028045685 0.0005925922 -384.61465 0 581100 -384.61465 -384.61465 7.9001302e-07 -7.6847102e-05 0.00011924054 -4.0023402e-05 -384.61465 0 581200 -384.61465 -384.61465 -2.0484999e-06 9.0656296e-07 -8.9446531e-06 1.8925905e-06 -384.61465 0 581300 -384.61465 -384.61465 1.0523943e-07 1.3270932e-07 1.1140927e-07 7.1599701e-08 -384.61465 0 581387 -384.61465 -384.61465 -6.1100792e-10 -2.3633524e-09 -6.3575056e-11 5.939037e-10 -384.61465 0 Loop time of 0.847387 on 1 procs for 874 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.610954398 -384.614645517 -384.614645517 Force two-norm initial, final = 0.676006 3.19449e-12 Force max component initial, final = 0.651444 2.84604e-12 Final line search alpha, max atom move = 1 2.84604e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71174 | 0.71174 | 0.71174 | 0.0 | 83.99 Neigh | 0.04047 | 0.04047 | 0.04047 | 0.0 | 4.78 Comm | 0.024843 | 0.024843 | 0.024843 | 0.0 | 2.93 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.09 Other | | 0.06941 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 95 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581387 -384.55687 -384.55687 188.90688 -28.509793 49.458811 545.77163 -384.55687 0 581400 -384.55994 -384.55994 4.6152625 27.514761 -9.7470568 -3.921917 -384.55994 0 581500 -384.56055 -384.56055 0.44113599 27.693427 -11.285611 -15.084409 -384.56055 0 581600 -384.56056 -384.56056 0.039435439 -0.28023019 -0.88558236 1.2841189 -384.56056 0 581700 -384.56056 -384.56056 -0.024871642 0.0095317678 0.017026977 -0.10117367 -384.56056 0 581800 -384.56056 -384.56056 0.0010463205 0.0014702082 -0.00069044848 0.0023592018 -384.56056 0 581900 -384.56056 -384.56056 3.4233971e-07 -2.8541641e-06 -2.4919112e-06 6.3730944e-06 -384.56056 0 582000 -384.56056 -384.56056 6.2143832e-07 -3.0822258e-07 -6.123371e-08 2.2337713e-06 -384.56056 0 582087 -384.56056 -384.56056 -9.9813819e-08 -1.3124423e-07 -1.4102178e-07 -2.7175445e-08 -384.56056 0 Loop time of 0.685563 on 1 procs for 700 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.556867152 -384.560555185 -384.560555185 Force two-norm initial, final = 0.682643 2.34611e-10 Force max component initial, final = 0.657089 1.69832e-10 Final line search alpha, max atom move = 1 1.69832e-10 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57713 | 0.57713 | 0.57713 | 0.0 | 84.18 Neigh | 0.031395 | 0.031395 | 0.031395 | 0.0 | 4.58 Comm | 0.01965 | 0.01965 | 0.01965 | 0.0 | 2.87 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.10 Other | | 0.05659 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582087 -384.54476 -384.54476 52.725829 20.412673 -17.900792 155.66561 -384.54476 0 582100 -384.54502 -384.54502 0.15234275 -0.79810596 -5.2009976 6.4561318 -384.54502 0 582200 -384.54507 -384.54507 2.794182 3.2487296 2.0315827 3.1022335 -384.54507 0 582300 -384.54507 -384.54507 0.078645776 0.47703874 -0.014986625 -0.22611479 -384.54507 0 582400 -384.54507 -384.54507 0.0040057132 0.0054578872 0.0033159641 0.0032432884 -384.54507 0 582449 -384.54507 -384.54507 -2.4023179e-06 -2.4228447e-06 -3.7102784e-06 -1.0738307e-06 -384.54507 0 Loop time of 0.36559 on 1 procs for 362 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.54475523 -384.54506783 -384.54506783 Force two-norm initial, final = 0.196363 1.61968e-07 Force max component initial, final = 0.187474 3.68245e-08 Final line search alpha, max atom move = 0.5 1.84122e-08 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30702 | 0.30702 | 0.30702 | 0.0 | 83.98 Neigh | 0.017463 | 0.017463 | 0.017463 | 0.0 | 4.78 Comm | 0.01056 | 0.01056 | 0.01056 | 0.0 | 2.89 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.02 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.09 Other | | 0.03014 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582449 -384.49054 -384.49054 183.23713 -32.377024 48.442755 533.64565 -384.49054 0 582500 -384.49371 -384.49371 23.591359 22.282747 48.727751 -0.23642216 -384.49371 0 582600 -384.49383 -384.49383 -2.2592657 -0.5352697 -3.0057551 -3.2367723 -384.49383 0 582700 -384.49383 -384.49383 -0.021187792 0.0091538179 -0.061746283 -0.010970912 -384.49383 0 582800 -384.49383 -384.49383 -0.03314918 -0.032612549 -0.053972063 -0.012862927 -384.49383 0 582900 -384.49383 -384.49383 0.0014099818 -0.0012294361 0.0017013164 0.003758065 -384.49383 0 583000 -384.49383 -384.49383 1.9887735e-06 4.5968767e-05 -2.8689482e-06 -3.7133498e-05 -384.49383 0 583100 -384.49383 -384.49383 1.2886232e-05 1.0171811e-05 1.6362726e-05 1.212416e-05 -384.49383 0 583200 -384.49383 -384.49383 -3.4025204e-07 -3.8794675e-07 -2.1880886e-07 -4.1400051e-07 -384.49383 0 583256 -384.49383 -384.49383 -3.505946e-09 5.4950027e-11 6.7006604e-09 -1.7273449e-08 -384.49383 0 Loop time of 0.819069 on 1 procs for 807 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.490535646 -384.493831047 -384.493831047 Force two-norm initial, final = 0.667321 2.31342e-11 Force max component initial, final = 0.64275 2.08017e-11 Final line search alpha, max atom move = 1 2.08017e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69158 | 0.69158 | 0.69158 | 0.0 | 84.43 Neigh | 0.034608 | 0.034608 | 0.034608 | 0.0 | 4.23 Comm | 0.023482 | 0.023482 | 0.023482 | 0.0 | 2.87 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.09 Other | | 0.06845 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583256 -384.44564 -384.44564 165.61781 -32.466575 47.829192 481.49082 -384.44564 0 583300 -384.44832 -384.44832 -0.79046072 -2.8779005 -0.3361236 0.84264191 -384.44832 0 583400 -384.44845 -384.44845 -1.4278376 -2.5160321 -0.20008357 -1.567397 -384.44845 0 583500 -384.44845 -384.44845 -1.0406577 -1.1024506 -2.1881671 0.16864457 -384.44845 0 583600 -384.44845 -384.44845 -0.45871893 -1.0097042 -0.14105711 -0.22539545 -384.44845 0 583700 -384.44845 -384.44845 0.026534138 0.0036494639 -0.0040093094 0.079962259 -384.44845 0 583800 -384.44845 -384.44845 0.032155405 0.12941292 0.020117999 -0.053064705 -384.44845 0 583900 -384.44845 -384.44845 0.061554372 0.052570239 0.056522714 0.075570163 -384.44845 0 584000 -384.44845 -384.44845 0.00036052083 0.0015091425 0.0049921152 -0.0054196952 -384.44845 0 584100 -384.44845 -384.44845 2.1525731e-06 -1.0342287e-05 2.9009894e-06 1.3899017e-05 -384.44845 0 584200 -384.44845 -384.44845 -2.5897606e-08 -2.0335567e-08 -3.3236792e-08 -2.4120458e-08 -384.44845 0 584265 -384.44845 -384.44845 1.3432685e-09 2.1203822e-09 8.8529279e-10 1.0241306e-09 -384.44845 0 Loop time of 0.969898 on 1 procs for 1009 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.445642906 -384.448447567 -384.448447567 Force two-norm initial, final = 0.602523 4.54706e-12 Force max component initial, final = 0.580116 2.55588e-12 Final line search alpha, max atom move = 1 2.55588e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83153 | 0.83153 | 0.83153 | 0.0 | 85.73 Neigh | 0.029162 | 0.029162 | 0.029162 | 0.0 | 3.01 Comm | 0.027519 | 0.027519 | 0.027519 | 0.0 | 2.84 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.10 Other | | 0.08056 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584265 -384.40792 -384.40792 142.11568 -30.38673 43.42953 413.30425 -384.40792 0 584300 -384.40986 -384.40986 -14.45744 -12.550596 -20.942539 -9.8791833 -384.40986 0 584400 -384.40999 -384.40999 0.064436848 0.19302864 0.22781093 -0.22752903 -384.40999 0 584500 -384.40999 -384.40999 -0.11121483 -0.084001447 -0.098177908 -0.15146515 -384.40999 0 584600 -384.40999 -384.40999 -0.035912685 -0.060464842 -0.028577391 -0.018695823 -384.40999 0 584700 -384.40999 -384.40999 2.1514696e-06 -2.0240221e-05 1.8697648e-05 7.9969812e-06 -384.40999 0 584800 -384.40999 -384.40999 5.7165301e-09 1.3611325e-08 1.0947662e-08 -7.409397e-09 -384.40999 0 584886 -384.40999 -384.40999 -1.1017991e-08 -1.104757e-08 -7.712002e-09 -1.4294402e-08 -384.40999 0 Loop time of 0.633573 on 1 procs for 621 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 = -384.407916236 -384.409993963 -384.409993963 Force two-norm initial, final = 0.517617 2.50001e-11 Force max component initial, final = 0.498111 1.72258e-11 Final line search alpha, max atom move = 1 1.72258e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53574 | 0.53574 | 0.53574 | 0.0 | 84.56 Neigh | 0.025813 | 0.025813 | 0.025813 | 0.0 | 4.07 Comm | 0.018103 | 0.018103 | 0.018103 | 0.0 | 2.86 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.10 Other | | 0.05319 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19507 ave 19507 max 19507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19507 Ave neighs/atom = 168.164 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584886 -384.37739 -384.37739 116.45389 -26.337665 37.020658 338.67869 -384.37739 0 584900 -384.37854 -384.37854 4.6868611 -0.93750816 -9.2797268 24.277818 -384.37854 0 584988 -384.37874 -384.37874 7.80844 2.1156341 19.601514 1.7081722 -384.37874 0 Loop time of 0.182727 on 1 procs for 102 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.37738628 -384.378742505 -384.378742505 Force two-norm initial, final = 0.424362 0.0244891 Force max component initial, final = 0.408281 0.0236349 Final line search alpha, max atom move = 0.0528879 0.00125 Iterations, force evaluations = 102 353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14428 | 0.14428 | 0.14428 | 0.0 | 78.96 Neigh | 0.018774 | 0.018774 | 0.018774 | 0.0 | 10.27 Comm | 0.0057001 | 0.0057001 | 0.0057001 | 0.0 | 3.12 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.09 Other | | 0.0138 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 39 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 : 584988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584988 -384.35388 -384.35388 97.942192 -19.039502 48.836478 264.0296 -384.35388 0 585000 -384.35453 -384.35453 -13.259585 -63.373235 130.27433 -106.67985 -384.35453 0 585100 -384.35487 -384.35487 1.6306156 0.56322023 0.99065041 3.337976 -384.35487 0 585200 -384.35487 -384.35487 -0.067157732 -0.072452877 -0.090883124 -0.038137194 -384.35487 0 585300 -384.35487 -384.35487 0.0041081334 -0.0014537332 -0.014803457 0.028581591 -384.35487 0 585400 -384.35487 -384.35487 3.0543777e-05 0.000407227 -0.00069196352 0.00037636785 -384.35487 0 585413 -384.35487 -384.35487 -2.8363179e-06 0.00015250334 -3.3561801e-05 -0.00012745049 -384.35487 0 Loop time of 0.443583 on 1 procs for 425 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.353882596 -384.354872872 -384.354872872 Force two-norm initial, final = 0.33346 3.53846e-07 Force max component initial, final = 0.318358 1.83932e-07 Final line search alpha, max atom move = 1 1.83932e-07 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36719 | 0.36719 | 0.36719 | 0.0 | 82.78 Neigh | 0.027329 | 0.027329 | 0.027329 | 0.0 | 6.16 Comm | 0.013105 | 0.013105 | 0.013105 | 0.0 | 2.95 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.10 Other | | 0.03542 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585413 -384.33807 -384.33807 61.778531 -15.086857 20.294614 180.12783 -384.33807 0 585500 -384.33847 -384.33847 2.2073207 2.5325808 -0.031093426 4.1204746 -384.33847 0 585600 -384.33847 -384.33847 -0.74978566 -0.57196876 -1.3777095 -0.29967876 -384.33847 0 585700 -384.33847 -384.33847 0.12002762 0.39487571 0.4103959 -0.44518874 -384.33847 0 585800 -384.33847 -384.33847 0.064934306 -0.065450046 0.06824485 0.19200812 -384.33847 0 585900 -384.33847 -384.33847 0.020150064 0.031191298 0.016735256 0.012523638 -384.33847 0 586000 -384.33847 -384.33847 0.00023701247 0.00035331887 0.00052882909 -0.00017111055 -384.33847 0 586018 -384.33847 -384.33847 0.00071201744 0.0019693702 0.00079025088 -0.00062356878 -384.33847 0 Loop time of 0.572581 on 1 procs for 605 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.338067171 -384.338471003 -384.338471003 Force two-norm initial, final = 0.225786 3.22932e-06 Force max component initial, final = 0.217233 2.37546e-06 Final line search alpha, max atom move = 1 2.37546e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48547 | 0.48547 | 0.48547 | 0.0 | 84.79 Neigh | 0.024712 | 0.024712 | 0.024712 | 0.0 | 4.32 Comm | 0.01629 | 0.01629 | 0.01629 | 0.0 | 2.85 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.09 Other | | 0.04546 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586018 -384.32893 -384.32893 35.56767 -6.0010694 11.723513 100.98057 -384.32893 0 586100 -384.32905 -384.32905 -0.68303383 -1.3385672 -0.68168037 -0.028853941 -384.32905 0 586200 -384.32905 -384.32905 0.35513844 0.21203045 0.45056477 0.40282011 -384.32905 0 586300 -384.32905 -384.32905 0.13239443 0.26536596 0.13275764 -0.00094032309 -384.32905 0 586400 -384.32905 -384.32905 0.040974404 0.35507499 0.00067375521 -0.23282553 -384.32905 0 586500 -384.32905 -384.32905 0.25733542 0.34932761 0.26387333 0.15880532 -384.32905 0 586600 -384.32905 -384.32905 0.0061958954 0.0070775132 0.0032390306 0.0082711423 -384.32905 0 586700 -384.32905 -384.32905 0.00015776973 -0.00047829028 -0.00041627886 0.0013678783 -384.32905 0 586739 -384.32905 -384.32905 0.00040668597 0.00034321836 0.00033645657 0.00054038297 -384.32905 0 Loop time of 0.697585 on 1 procs for 721 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.328925362 -384.329054718 -384.329054718 Force two-norm initial, final = 0.126408 1.15994e-06 Force max component initial, final = 0.121797 6.51767e-07 Final line search alpha, max atom move = 1 6.51767e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60575 | 0.60575 | 0.60575 | 0.0 | 86.84 Neigh | 0.012526 | 0.012526 | 0.012526 | 0.0 | 1.80 Comm | 0.019295 | 0.019295 | 0.019295 | 0.0 | 2.77 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.09 Other | | 0.0592 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 586739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586739 -384.3271 -384.3271 7.438971 0.29021172 2.2796741 19.747027 -384.3271 0 586800 -384.32711 -384.32711 -0.18347802 -0.26351228 -2.737344 2.4504222 -384.32711 0 586900 -384.32711 -384.32711 -0.033316071 -0.17172367 -0.33330081 0.40507627 -384.32711 0 587000 -384.32711 -384.32711 -0.00050504431 -0.0077646509 0.0036370292 0.0026124889 -384.32711 0 587100 -384.32711 -384.32711 1.1654481e-06 1.5842989e-07 2.1333478e-06 1.2045667e-06 -384.32711 0 587200 -384.32711 -384.32711 -4.6628513e-09 -9.2315204e-09 -1.9341416e-08 1.4584383e-08 -384.32711 0 587245 -384.32711 -384.32711 8.0344967e-10 -2.2279922e-09 9.0510869e-09 -4.4127456e-09 -384.32711 0 Loop time of 0.506348 on 1 procs for 506 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.32709561 -384.327107225 -384.327107225 Force two-norm initial, final = 0.0255067 1.50909e-11 Force max component initial, final = 0.0238194 1.09178e-11 Final line search alpha, max atom move = 1 1.09178e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4429 | 0.4429 | 0.4429 | 0.0 | 87.47 Neigh | 0.005259 | 0.005259 | 0.005259 | 0.0 | 1.04 Comm | 0.013925 | 0.013925 | 0.013925 | 0.0 | 2.75 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.09 Other | | 0.04369 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587245 -384.33288 -384.33288 -21.581632 4.8900136 -7.3186327 -62.316277 -384.33288 0 587300 -384.33294 -384.33294 -2.2213566 -8.5900683 3.302796 -1.3767976 -384.33294 0 587400 -384.33294 -384.33294 0.27007009 0.21047485 0.4669823 0.13275312 -384.33294 0 587500 -384.33294 -384.33294 0.10602258 0.1948054 0.030035141 0.093227206 -384.33294 0 587600 -384.33294 -384.33294 0.012876954 -0.001478817 0.027786949 0.012322729 -384.33294 0 587700 -384.33294 -384.33294 0.060521806 0.073975014 0.013553176 0.094037228 -384.33294 0 587800 -384.33294 -384.33294 0.14450998 0.10525331 0.17743993 0.15083671 -384.33294 0 587861 -384.33294 -384.33294 -0.0025452317 0.010801492 -0.008486932 -0.0099502556 -384.33294 0 Loop time of 0.60525 on 1 procs for 616 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.332884159 -384.332939734 -384.332939734 Force two-norm initial, final = 0.0783378 2.77872e-05 Force max component initial, final = 0.0751688 1.30285e-05 Final line search alpha, max atom move = 1 1.30285e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53365 | 0.53365 | 0.53365 | 0.0 | 88.17 Neigh | 0.0023248 | 0.0023248 | 0.0023248 | 0.0 | 0.38 Comm | 0.016173 | 0.016173 | 0.016173 | 0.0 | 2.67 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.10 Other | | 0.0524 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587861 -384.34583 -384.34583 -48.03008 12.726111 -16.813752 -140.0026 -384.34583 0 587900 -384.34607 -384.34607 3.1670644 3.8629762 1.8159863 3.8222308 -384.34607 0 588000 -384.34609 -384.34609 0.046031214 1.2330467 -0.44719105 -0.64776198 -384.34609 0 588079 -384.34609 -384.34609 -0.00093104181 -0.066074752 0.0062532956 0.057028331 -384.34609 0 Loop time of 0.223191 on 1 procs for 218 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 = -384.345829832 -384.346087556 -384.346087556 Force two-norm initial, final = 0.175723 0.000108585 Force max component initial, final = 0.16887 7.96876e-05 Final line search alpha, max atom move = 1 7.96876e-05 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18433 | 0.18433 | 0.18433 | 0.0 | 82.59 Neigh | 0.014359 | 0.014359 | 0.014359 | 0.0 | 6.43 Comm | 0.0065601 | 0.0065601 | 0.0065601 | 0.0 | 2.94 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.09 Other | | 0.0177 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588079 -384.36619 -384.36619 -74.491429 17.485033 -25.478163 -215.48116 -384.36619 0 588100 -384.36672 -384.36672 -4.1262087 1.7000328 -2.4217406 -11.656918 -384.36672 0 588200 -384.3668 -384.3668 1.0426046 -0.12696643 4.7132274 -1.4584471 -384.3668 0 588300 -384.3668 -384.3668 -0.016427413 -0.038852796 -0.080247844 0.0698184 -384.3668 0 588400 -384.3668 -384.3668 -0.004807608 0.016451387 -0.013202955 -0.017671256 -384.3668 0 588500 -384.3668 -384.3668 1.6999969e-07 -4.7120381e-07 -1.8895274e-06 2.8707302e-06 -384.3668 0 588600 -384.3668 -384.3668 3.6962573e-07 5.2535205e-07 3.6669027e-07 2.1683485e-07 -384.3668 0 588688 -384.3668 -384.3668 7.4246149e-10 6.9573108e-10 -1.5907069e-09 3.1223602e-09 -384.3668 0 Loop time of 0.598107 on 1 procs for 609 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.366188818 -384.366799372 -384.366799372 Force two-norm initial, final = 0.270119 4.88881e-12 Force max component initial, final = 0.259886 3.76596e-12 Final line search alpha, max atom move = 1 3.76596e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5116 | 0.5116 | 0.5116 | 0.0 | 85.54 Neigh | 0.01925 | 0.01925 | 0.01925 | 0.0 | 3.22 Comm | 0.016749 | 0.016749 | 0.016749 | 0.0 | 2.80 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.09 Other | | 0.04982 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588688 -384.39407 -384.39407 -100.17752 19.717825 -32.760384 -287.49 -384.39407 0 588700 -384.39487 -384.39487 130.66784 81.951264 243.36117 66.691074 -384.39487 0 588800 -384.39516 -384.39516 -2.6655064 -1.7279306 -3.3425671 -2.9260214 -384.39516 0 588900 -384.39517 -384.39517 0.43875152 0.11149576 0.63882989 0.5659289 -384.39517 0 589000 -384.39517 -384.39517 0.060000496 0.10076542 0.089253785 -0.010017712 -384.39517 0 589100 -384.39517 -384.39517 -0.00045062003 -0.033404962 0.034831099 -0.0027779974 -384.39517 0 589200 -384.39517 -384.39517 -0.0012629391 0.019350597 -0.010977985 -0.012161429 -384.39517 0 589300 -384.39517 -384.39517 3.1062142e-05 7.7565463e-05 -5.2111464e-05 6.7732426e-05 -384.39517 0 589400 -384.39517 -384.39517 -5.4604217e-06 -5.4304913e-06 -5.5402885e-06 -5.4104852e-06 -384.39517 0 589500 -384.39517 -384.39517 -6.6478311e-09 -6.518985e-09 4.5615823e-08 -5.9040331e-08 -384.39517 0 589517 -384.39517 -384.39517 -1.913571e-10 -6.0817481e-09 8.4911346e-10 4.6585633e-09 -384.39517 0 Loop time of 0.851963 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.394069831 -384.395167621 -384.395167621 Force two-norm initial, final = 0.359923 1.63173e-11 Force max component initial, final = 0.34668 7.33175e-12 Final line search alpha, max atom move = 1 7.33175e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72748 | 0.72748 | 0.72748 | 0.0 | 85.39 Neigh | 0.027975 | 0.027975 | 0.027975 | 0.0 | 3.28 Comm | 0.024063 | 0.024063 | 0.024063 | 0.0 | 2.82 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.10 Other | | 0.07145 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589517 -384.42917 -384.42917 -123.27588 23.08477 -39.082543 -353.82988 -384.42917 0 589600 -384.43083 -384.43083 5.4110053 6.3800598 2.4527974 7.4001586 -384.43083 0 589700 -384.43085 -384.43085 -0.84942438 -3.2968854 -0.49198028 1.2405926 -384.43085 0 589800 -384.43085 -384.43085 -1.0878621 -0.70918726 -0.23045748 -2.3239417 -384.43085 0 589900 -384.43085 -384.43085 0.25295627 -0.21611519 0.47340125 0.50158275 -384.43085 0 590000 -384.43085 -384.43085 0.0051971211 0.035383038 -0.023265773 0.0034740982 -384.43085 0 590100 -384.43085 -384.43085 0.0027078531 0.0045362125 0.0026238602 0.00096348666 -384.43085 0 590200 -384.43085 -384.43085 2.3572609e-05 0.00014327986 -3.9077042e-05 -3.3484993e-05 -384.43085 0 590300 -384.43085 -384.43085 -3.2665784e-08 3.2721815e-07 -3.0661707e-07 -1.1859843e-07 -384.43085 0 590324 -384.43085 -384.43085 -1.238858e-08 -1.1514903e-08 -1.7006701e-08 -8.6441356e-09 -384.43085 0 Loop time of 0.798133 on 1 procs for 807 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.429165261 -384.430852066 -384.430852066 Force two-norm initial, final = 0.442812 5.70399e-11 Force max component initial, final = 0.426591 2.04994e-11 Final line search alpha, max atom move = 1 2.04994e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67919 | 0.67919 | 0.67919 | 0.0 | 85.10 Neigh | 0.029836 | 0.029836 | 0.029836 | 0.0 | 3.74 Comm | 0.022953 | 0.022953 | 0.022953 | 0.0 | 2.88 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.10 Other | | 0.06523 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590324 -384.47118 -384.47118 -143.90296 24.808456 -43.598481 -412.91884 -384.47118 0 590400 -384.47348 -384.47348 3.6544029 0.90417461 8.0960354 1.9629986 -384.47348 0 590500 -384.47352 -384.47352 -0.21577821 -0.096331019 -0.32161326 -0.22939034 -384.47352 0 590600 -384.47352 -384.47352 0.21063473 0.4995593 0.092431619 0.039913252 -384.47352 0 590700 -384.47352 -384.47352 -0.078976159 -0.15717595 0.42385005 -0.50360258 -384.47352 0 590800 -384.47352 -384.47352 -0.039858582 -0.042158463 -0.042892268 -0.034525015 -384.47352 0 590900 -384.47352 -384.47352 -0.0092639979 0.0060146985 -0.061000737 0.027194045 -384.47352 0 591000 -384.47352 -384.47352 -0.0016118563 -0.0067671458 0.0017142939 0.00021728315 -384.47352 0 591100 -384.47352 -384.47352 0.0014333599 0.0012188176 0.0013014602 0.0017798018 -384.47352 0 591200 -384.47352 -384.47352 -2.7054209e-06 -3.7363038e-06 -2.2298981e-06 -2.1500608e-06 -384.47352 0 591259 -384.47352 -384.47352 1.6886417e-09 -1.0349542e-08 -1.2882043e-09 1.6703672e-08 -384.47352 0 Loop time of 0.951798 on 1 procs for 935 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.471182787 -384.473516096 -384.473516096 Force two-norm initial, final = 0.516497 4.02257e-11 Force max component initial, final = 0.497706 2.01358e-11 Final line search alpha, max atom move = 1 2.01358e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81511 | 0.81511 | 0.81511 | 0.0 | 85.64 Neigh | 0.029081 | 0.029081 | 0.029081 | 0.0 | 3.06 Comm | 0.026576 | 0.026576 | 0.026576 | 0.0 | 2.79 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.10 Other | | 0.07991 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591259 -384.51917 -384.51917 -159.70467 27.033925 -45.0999 -461.04805 -384.51917 0 591300 -384.52195 -384.52195 -71.29313 -93.766021 -38.444217 -81.669154 -384.52195 0 591400 -384.52212 -384.52212 -0.17916282 -0.35122457 0.28321639 -0.46948027 -384.52212 0 591500 -384.52213 -384.52213 1.7169349 1.1585699 1.8144781 2.1777568 -384.52213 0 591600 -384.52213 -384.52213 0.0034330918 0.048339172 0.022511454 -0.060551351 -384.52213 0 591700 -384.52213 -384.52213 0.00012694759 0.0005752351 0.0010321221 -0.0012265145 -384.52213 0 591800 -384.52213 -384.52213 9.1977074e-06 -7.4202364e-05 5.1507154e-05 5.0288333e-05 -384.52213 0 591854 -384.52213 -384.52213 3.0088005e-08 1.6833011e-07 -3.8387245e-07 3.0580636e-07 -384.52213 0 Loop time of 0.634862 on 1 procs for 595 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 = -384.519170016 -384.52212671 -384.52212671 Force two-norm initial, final = 0.57643 9.81111e-10 Force max component initial, final = 0.555559 4.62437e-10 Final line search alpha, max atom move = 1 4.62437e-10 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53301 | 0.53301 | 0.53301 | 0.0 | 83.96 Neigh | 0.02958 | 0.02958 | 0.02958 | 0.0 | 4.66 Comm | 0.018312 | 0.018312 | 0.018312 | 0.0 | 2.88 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.09 Other | | 0.05327 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 65 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591854 -384.57261 -384.57261 -173.20276 20.127308 -44.214482 -495.52109 -384.57261 0 591900 -384.57585 -384.57585 -11.610398 -42.297653 10.428193 -2.9617327 -384.57585 0 592000 -384.57608 -384.57608 1.8682295 1.4900004 2.3806332 1.7340549 -384.57608 0 592100 -384.57608 -384.57608 0.03648433 0.31954537 -0.044321927 -0.16577046 -384.57608 0 592200 -384.57608 -384.57608 -0.0076292969 0.035276967 0.25499074 -0.3131556 -384.57608 0 592300 -384.57608 -384.57608 -0.032815384 -0.22701214 0.14502261 -0.016456622 -384.57608 0 592400 -384.57608 -384.57608 -0.013938709 -0.048793639 0.0040037333 0.00297378 -384.57608 0 592500 -384.57608 -384.57608 -0.042494198 0.00093295944 -0.08618728 -0.042228271 -384.57608 0 592600 -384.57608 -384.57608 -0.00045689884 -0.00076507917 0.0029924847 -0.003598102 -384.57608 0 592677 -384.57608 -384.57608 3.1248293e-06 -5.133532e-05 7.3899694e-05 -1.3189886e-05 -384.57608 0 Loop time of 0.799658 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.572609026 -384.576081797 -384.576081797 Force two-norm initial, final = 0.618835 2.14057e-07 Force max component initial, final = 0.596914 8.8995e-08 Final line search alpha, max atom move = 1 8.8995e-08 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6708 | 0.6708 | 0.6708 | 0.0 | 83.89 Neigh | 0.042449 | 0.042449 | 0.042449 | 0.0 | 5.31 Comm | 0.022813 | 0.022813 | 0.022813 | 0.0 | 2.85 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.09 Other | | 0.06271 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592677 -384.62919 -384.62919 -178.31316 12.56133 -38.221014 -509.2798 -384.62919 0 592700 -384.63256 -384.63256 18.129983 21.887091 14.185308 18.31755 -384.63256 0 592800 -384.63291 -384.63291 4.9381764 -3.6739018 5.8333322 12.655099 -384.63291 0 592900 -384.63292 -384.63292 0.33918979 0.30241468 0.35994723 0.35520747 -384.63292 0 593000 -384.63292 -384.63292 -0.061204699 -0.68557293 0.060763086 0.44119575 -384.63292 0 593100 -384.63292 -384.63292 -0.00072081331 0.0056308272 0.007835601 -0.015628868 -384.63292 0 593200 -384.63292 -384.63292 0.00017950338 0.00018861775 0.00020163506 0.00014825732 -384.63292 0 593300 -384.63292 -384.63292 -9.0199077e-08 -1.1120549e-07 -4.5429099e-08 -1.1396264e-07 -384.63292 0 593302 -384.63292 -384.63292 -8.880665e-08 1.1846828e-06 -1.7512531e-06 3.0015036e-07 -384.63292 0 Loop time of 0.639958 on 1 procs for 625 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 = -384.629192887 -384.632920173 -384.632920173 Force two-norm initial, final = 0.63535 2.59026e-09 Force max component initial, final = 0.613289 2.10828e-09 Final line search alpha, max atom move = 1 2.10828e-09 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52697 | 0.52697 | 0.52697 | 0.0 | 82.34 Neigh | 0.043211 | 0.043211 | 0.043211 | 0.0 | 6.75 Comm | 0.018811 | 0.018811 | 0.018811 | 0.0 | 2.94 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.09 Other | | 0.0502 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593302 -384.68601 -384.68601 -174.42036 0.2709864 -26.633019 -496.89905 -384.68601 0 593400 -384.68958 -384.68958 -1.7428221 -0.34509438 -1.5734332 -3.3099387 -384.68958 0 593500 -384.68961 -384.68961 -1.4995138 -2.1346812 0.70026748 -3.0641276 -384.68961 0 593600 -384.68961 -384.68961 -0.064672448 0.046901038 -0.094457284 -0.1464611 -384.68961 0 593700 -384.68961 -384.68961 0.33469221 0.27365478 0.33805063 0.39237122 -384.68961 0 593800 -384.68961 -384.68961 0.0076621362 0.018433382 -0.00997311 0.014526136 -384.68961 0 593807 -384.68961 -384.68961 -0.0068397127 -0.0020086194 -0.017125333 -0.0013851861 -384.68961 0 Loop time of 0.53118 on 1 procs for 505 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 = -384.68600826 -384.689608014 -384.689608014 Force two-norm initial, final = 0.619302 4.49647e-05 Force max component initial, final = 0.598187 2.061e-05 Final line search alpha, max atom move = 1 2.061e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43445 | 0.43445 | 0.43445 | 0.0 | 81.79 Neigh | 0.037673 | 0.037673 | 0.037673 | 0.0 | 7.09 Comm | 0.01584 | 0.01584 | 0.01584 | 0.0 | 2.98 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.09 Other | | 0.04266 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593807 -384.73917 -384.73917 -159.59208 -17.026394 -8.715744 -453.0341 -384.73917 0 593821 -384.74243 -384.74243 14.342221 -9.7094323 12.866447 39.86965 -384.74243 0 Loop time of 0.036422 on 1 procs for 14 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 = -384.739170117 -384.742430627 -384.742430627 Force two-norm initial, final = 0.56472 0.0601708 Force max component initial, final = 0.545217 0.0479949 Final line search alpha, max atom move = 3.24752e-06 1.55864e-07 Iterations, force evaluations = 14 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027982 | 0.027982 | 0.027982 | 0.0 | 76.83 Neigh | 0.0043221 | 0.0043221 | 0.0043221 | 0.0 | 11.87 Comm | 0.0012197 | 0.0012197 | 0.0012197 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.10 Other | | 0.002862 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 593821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593821 -384.78298 -384.78298 -114.1116 -48.432594 33.50283 -327.40503 -384.78298 0 593825 -384.7835 -384.7835 139.66292 98.651183 -14.566181 334.90375 -384.7835 0 Loop time of 0.0226591 on 1 procs for 4 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.782984012 -384.783498471 -384.783498471 Force two-norm initial, final = 0.420416 0.437777 Force max component initial, final = 0.393917 0.403096 Final line search alpha, max atom move = 3.35677e-08 1.3531e-08 Iterations, force evaluations = 4 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018814 | 0.018814 | 0.018814 | 0.0 | 83.03 Neigh | 0.0015471 | 0.0015471 | 0.0015471 | 0.0 | 6.83 Comm | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.10 Other | | 0.00163 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593825 -384.81101 -384.81101 51.207414 36.474957 27.795422 89.351863 -384.81101 0 593846 -384.81767 -384.81767 -2.3446983 -62.444279 71.462659 -16.052475 -384.81767 0 Loop time of 0.0479462 on 1 procs for 21 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 = -384.811011005 -384.817666213 -384.817666213 Force two-norm initial, final = 0.233824 0.122424 Force max component initial, final = 0.107468 0.0859768 Final line search alpha, max atom move = 4.45704e-07 3.83202e-08 Iterations, force evaluations = 21 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03391 | 0.03391 | 0.03391 | 0.0 | 70.72 Neigh | 0.0088546 | 0.0088546 | 0.0088546 | 0.0 | 18.47 Comm | 0.0017488 | 0.0017488 | 0.0017488 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.19 Other | | 0.003341 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 593846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593846 -384.83384 -384.83384 -53.843377 -152.58699 145.85011 -154.79325 -384.83384 0 593900 -384.8356 -384.8356 11.797153 -0.34661998 17.907955 17.830123 -384.8356 0 594000 -384.83597 -384.83597 3.5663849 2.7380878 9.759277 -1.7982103 -384.83597 0 594100 -384.83597 -384.83597 0.98263979 1.0797133 0.38674367 1.4814624 -384.83597 0 594200 -384.83597 -384.83597 -0.47916845 -0.51467522 -0.40752114 -0.51530898 -384.83597 0 594300 -384.83597 -384.83597 6.0849556e-05 6.4673715e-05 6.5178199e-05 5.2696756e-05 -384.83597 0 594400 -384.83597 -384.83597 5.8774532e-07 2.8825182e-07 8.4061586e-07 6.3436827e-07 -384.83597 0 594476 -384.83597 -384.83597 4.1692031e-08 3.552474e-08 3.4034474e-08 5.5516878e-08 -384.83597 0 Loop time of 0.645034 on 1 procs for 630 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.833838449 -384.835972903 -384.835972903 Force two-norm initial, final = 0.317934 1.04011e-10 Force max component initial, final = 0.186178 6.67789e-11 Final line search alpha, max atom move = 1 6.67789e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53697 | 0.53697 | 0.53697 | 0.0 | 83.25 Neigh | 0.037555 | 0.037555 | 0.037555 | 0.0 | 5.82 Comm | 0.018613 | 0.018613 | 0.018613 | 0.0 | 2.89 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.09 Other | | 0.05122 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 77 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594476 -384.83743 -384.83743 -6.4009103 -111.43763 101.43589 -9.2009921 -384.83743 0 594500 -384.83748 -384.83748 -15.626201 -19.799422 -15.517128 -11.562054 -384.83748 0 594600 -384.83748 -384.83748 0.79256589 1.1986346 0.0098064798 1.1692566 -384.83748 0 594700 -384.83748 -384.83748 0.64995642 0.71854389 0.21258613 1.0187393 -384.83748 0 594800 -384.83748 -384.83748 0.49532197 0.88370176 0.48164424 0.1206199 -384.83748 0 594900 -384.83748 -384.83748 -0.0099780675 0.0057009695 -0.015297298 -0.020337874 -384.83748 0 595000 -384.83748 -384.83748 -0.0038349691 -0.014431981 -0.010191831 0.013118905 -384.83748 0 595100 -384.83748 -384.83748 -0.00072959129 4.5887194e-05 0.0009720487 -0.0032067098 -384.83748 0 595200 -384.83748 -384.83748 -0.00062986996 -0.00050508092 -0.0007670532 -0.00061747577 -384.83748 0 595300 -384.83748 -384.83748 -4.6267789e-09 -2.6522822e-08 -1.3117695e-08 2.576018e-08 -384.83748 0 595369 -384.83748 -384.83748 -1.8017708e-09 -3.8839972e-09 -6.9350805e-10 -8.2780718e-10 -384.83748 0 Loop time of 0.858634 on 1 procs for 893 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.837429808 -384.837477581 -384.837477581 Force two-norm initial, final = 0.182001 9.37624e-12 Force max component initial, final = 0.13402 4.67203e-12 Final line search alpha, max atom move = 1 4.67203e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75691 | 0.75691 | 0.75691 | 0.0 | 88.15 Neigh | 0.004679 | 0.004679 | 0.004679 | 0.0 | 0.54 Comm | 0.022898 | 0.022898 | 0.022898 | 0.0 | 2.67 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.10 Other | | 0.07312 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595369 -384.82423 -384.82423 39.614331 -119.11919 124.99786 112.96432 -384.82423 0 595400 -384.82445 -384.82445 1.6332363 2.8137997 0.22900193 1.8569072 -384.82445 0 595450 -384.82445 -384.82445 1.246725 -0.78448893 -3.6139271 8.1385909 -384.82445 0 Loop time of 0.106863 on 1 procs for 81 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.824229599 -384.824452112 -384.824452112 Force two-norm initial, final = 0.251111 0.0112014 Force max component initial, final = 0.150327 0.00978724 Final line search alpha, max atom move = 6.10352e-05 5.97365e-07 Iterations, force evaluations = 81 195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082396 | 0.082396 | 0.082396 | 0.0 | 77.10 Neigh | 0.01291 | 0.01291 | 0.01291 | 0.0 | 12.08 Comm | 0.003468 | 0.003468 | 0.003468 | 0.0 | 3.25 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.01 Modify | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.08 Other | | 0.007988 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 595450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595450 -384.80085 -384.80085 73.316971 -122.42708 131.02834 211.34965 -384.80085 0 595500 -384.80142 -384.80142 19.885169 32.814298 9.4540582 17.387152 -384.80142 0 595600 -384.80146 -384.80146 -0.044198531 0.068888177 -0.075340481 -0.12614329 -384.80146 0 595700 -384.80146 -384.80146 -0.11463921 0.11798307 -0.22559349 -0.23630722 -384.80146 0 595800 -384.80146 -384.80146 -0.032861268 -0.048346681 -0.0017157082 -0.048521416 -384.80146 0 595900 -384.80146 -384.80146 0.05519609 0.071110074 0.11099233 -0.016514136 -384.80146 0 595955 -384.80146 -384.80146 -0.0096077474 -0.008168299 -0.011172432 -0.009482511 -384.80146 0 Loop time of 0.502229 on 1 procs for 505 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 = -384.800852649 -384.801455777 -384.801455777 Force two-norm initial, final = 0.339771 2.03615e-05 Force max component initial, final = 0.254191 1.34361e-05 Final line search alpha, max atom move = 1 1.34361e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.426 | 0.426 | 0.426 | 0.0 | 84.82 Neigh | 0.020546 | 0.020546 | 0.020546 | 0.0 | 4.09 Comm | 0.014111 | 0.014111 | 0.014111 | 0.0 | 2.81 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.10 Other | | 0.04098 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595955 -384.77249 -384.77249 89.244942 -117.52656 131.59313 253.66826 -384.77249 0 596000 -384.77336 -384.77336 10.513047 -3.7989378 29.034755 6.3033233 -384.77336 0 596100 -384.77339 -384.77339 -6.0741418 3.5312017 -11.75885 -9.9947774 -384.77339 0 596200 -384.7734 -384.7734 0.17338288 -0.24436432 0.43496424 0.32954871 -384.7734 0 596300 -384.7734 -384.7734 -0.17361336 -0.26509464 -0.095241561 -0.16050386 -384.7734 0 596400 -384.7734 -384.7734 -0.00026098779 -1.6765196e-05 -0.0012437252 0.00047752699 -384.7734 0 596500 -384.7734 -384.7734 -5.7073636e-06 2.6067977e-06 -6.1944167e-06 -1.3534472e-05 -384.7734 0 596600 -384.7734 -384.7734 8.0951741e-08 7.0186322e-08 3.8643794e-07 -2.1376904e-07 -384.7734 0 596657 -384.7734 -384.7734 -9.5419118e-09 -4.0393345e-09 -4.2237082e-09 -2.0362693e-08 -384.7734 0 Loop time of 0.744548 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 = -384.772488778 -384.773395629 -384.773395629 Force two-norm initial, final = 0.380844 2.90051e-11 Force max component initial, final = 0.305119 2.44896e-11 Final line search alpha, max atom move = 1 2.44896e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62789 | 0.62789 | 0.62789 | 0.0 | 84.33 Neigh | 0.03303 | 0.03303 | 0.03303 | 0.0 | 4.44 Comm | 0.021248 | 0.021248 | 0.021248 | 0.0 | 2.85 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.09 Other | | 0.06153 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596657 -384.74284 -384.74284 95.526126 -106.71117 123.52262 269.76693 -384.74284 0 596700 -384.7438 -384.7438 11.643141 19.137016 -0.26773616 16.060144 -384.7438 0 596800 -384.74384 -384.74384 -0.29515769 -0.17125837 -0.43456467 -0.27965004 -384.74384 0 596900 -384.74384 -384.74384 0.073081029 0.092480836 0.28175198 -0.15498973 -384.74384 0 597000 -384.74384 -384.74384 -0.00049312755 -0.0033887482 0.0153276 -0.013418235 -384.74384 0 597100 -384.74384 -384.74384 9.7364216e-07 8.4843254e-06 -4.6083645e-06 -9.5503447e-07 -384.74384 0 597132 -384.74384 -384.74384 -3.4931119e-08 -2.4384945e-08 -3.4716954e-08 -4.5691459e-08 -384.74384 0 Loop time of 0.470751 on 1 procs for 475 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.742836793 -384.743843751 -384.743843751 Force two-norm initial, final = 0.389446 9.30976e-11 Force max component initial, final = 0.324524 5.49588e-11 Final line search alpha, max atom move = 1 5.49588e-11 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40286 | 0.40286 | 0.40286 | 0.0 | 85.58 Neigh | 0.015197 | 0.015197 | 0.015197 | 0.0 | 3.23 Comm | 0.013203 | 0.013203 | 0.013203 | 0.0 | 2.80 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.10 Other | | 0.03891 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597132 -384.71489 -384.71489 91.959666 -90.870074 108.50334 258.24573 -384.71489 0 597200 -384.71577 -384.71577 4.5546413 8.7651058 4.8968022 0.0020157352 -384.71577 0 597300 -384.7158 -384.7158 -1.7701805 0.68345871 -2.0690497 -3.9249504 -384.7158 0 597400 -384.7158 -384.7158 -0.70522359 -1.9829505 0.12679396 -0.25951419 -384.7158 0 597500 -384.7158 -384.7158 0.066834319 0.062926239 0.076999418 0.0605773 -384.7158 0 597600 -384.7158 -384.7158 0.013958796 -0.03069359 0.037034197 0.03553578 -384.7158 0 597700 -384.7158 -384.7158 0.01279359 -0.01338738 0.019334559 0.03243359 -384.7158 0 597800 -384.7158 -384.7158 0.0028793807 -0.0012224356 0.0082987929 0.0015617849 -384.7158 0 597900 -384.7158 -384.7158 1.7593232e-05 1.749137e-05 1.7724542e-05 1.7563783e-05 -384.7158 0 598000 -384.7158 -384.7158 2.5319687e-07 -3.5188962e-07 7.3813478e-07 3.7334546e-07 -384.7158 0 598100 -384.7158 -384.7158 -1.1615718e-08 6.2685484e-08 -6.8340026e-08 -2.919261e-08 -384.7158 0 598200 -384.7158 -384.7158 -4.5305978e-09 -3.3744949e-08 -2.2000739e-08 4.2153894e-08 -384.7158 0 598247 -384.7158 -384.7158 -2.1413007e-09 -2.353187e-09 -2.9162087e-09 -1.1545063e-09 -384.7158 0 Loop time of 1.15024 on 1 procs for 1115 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.714891191 -384.715799794 -384.715799794 Force two-norm initial, final = 0.364112 5.03725e-12 Force max component initial, final = 0.310708 3.50879e-12 Final line search alpha, max atom move = 1 3.50879e-12 Iterations, force evaluations = 1115 2229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98601 | 0.98601 | 0.98601 | 0.0 | 85.72 Neigh | 0.033606 | 0.033606 | 0.033606 | 0.0 | 2.92 Comm | 0.032105 | 0.032105 | 0.032105 | 0.0 | 2.79 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0010915 | 0.0010915 | 0.0010915 | 0.0 | 0.09 Other | | 0.09722 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 73 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598247 -384.69095 -384.69095 80.10817 -72.457059 88.882332 223.89924 -384.69095 0 598300 -384.6916 -384.6916 22.902087 4.9667798 32.361312 31.378169 -384.6916 0 598400 -384.69163 -384.69163 0.26906768 0.54831642 0.33318513 -0.07429852 -384.69163 0 598500 -384.69163 -384.69163 0.19397512 0.35751438 0.013477788 0.21093319 -384.69163 0 598600 -384.69163 -384.69163 0.1409692 0.70344385 0.25774995 -0.5382862 -384.69163 0 598635 -384.69163 -384.69163 -0.0017014584 0.012072348 -0.041774457 0.024597733 -384.69163 0 Loop time of 0.39336 on 1 procs for 388 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.69095065 -384.691629234 -384.691629234 Force two-norm initial, final = 0.31123 7.10503e-05 Force max component initial, final = 0.269421 5.02707e-05 Final line search alpha, max atom move = 1 5.02707e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32949 | 0.32949 | 0.32949 | 0.0 | 83.76 Neigh | 0.020329 | 0.020329 | 0.020329 | 0.0 | 5.17 Comm | 0.011282 | 0.011282 | 0.011282 | 0.0 | 2.87 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.09 Other | | 0.03182 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598635 -384.6722 -384.6722 63.715527 -51.400786 66.893721 175.65365 -384.6722 0 598700 -384.67261 -384.67261 -1.628673 -3.0010511 -0.49233438 -1.3926337 -384.67261 0 598800 -384.67262 -384.67262 1.5641876 1.8831488 1.7520337 1.0573805 -384.67262 0 598876 -384.67262 -384.67262 -0.098915507 -0.12409369 -0.11137575 -0.061277084 -384.67262 0 Loop time of 0.256273 on 1 procs for 241 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.672203647 -384.67261671 -384.67261671 Force two-norm initial, final = 0.241127 0.000223636 Force max component initial, final = 0.211393 0.000149374 Final line search alpha, max atom move = 1 0.000149374 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20792 | 0.20792 | 0.20792 | 0.0 | 81.13 Neigh | 0.019989 | 0.019989 | 0.019989 | 0.0 | 7.80 Comm | 0.0077133 | 0.0077133 | 0.0077133 | 0.0 | 3.01 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.01 Modify | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.08 Other | | 0.02039 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598876 -384.6598 -384.6598 42.605716 -30.626251 43.416749 115.02665 -384.6598 0 598900 -384.65997 -384.65997 2.7941944 26.543498 -10.818193 -7.342722 -384.65997 0 599000 -384.65998 -384.65998 0.90678219 3.3328877 -0.19485959 -0.41768155 -384.65998 0 599100 -384.65998 -384.65998 0.51640021 0.43983277 0.78053619 0.32883167 -384.65998 0 599200 -384.65998 -384.65998 -0.10446011 -0.15278512 -0.25036999 0.089774776 -384.65998 0 599300 -384.65998 -384.65998 0.21925444 0.16610034 0.25541277 0.23625019 -384.65998 0 599400 -384.65998 -384.65998 -0.00067115909 -0.00090541997 -0.00035021634 -0.00075784097 -384.65998 0 599500 -384.65998 -384.65998 -2.6747097e-07 -8.4469952e-06 1.7516723e-06 5.89291e-06 -384.65998 0 599600 -384.65998 -384.65998 5.7862018e-09 1.4548051e-08 -1.0807385e-08 1.361794e-08 -384.65998 0 599655 -384.65998 -384.65998 -7.5807156e-10 -2.4039506e-09 7.6734023e-10 -6.376043e-10 -384.65998 0 Loop time of 0.776881 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.65980418 -384.659984899 -384.659984899 Force two-norm initial, final = 0.156897 3.6169e-12 Force max component initial, final = 0.138444 2.89374e-12 Final line search alpha, max atom move = 1 2.89374e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67284 | 0.67284 | 0.67284 | 0.0 | 86.61 Neigh | 0.014907 | 0.014907 | 0.014907 | 0.0 | 1.92 Comm | 0.021554 | 0.021554 | 0.021554 | 0.0 | 2.77 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.10 Other | | 0.06666 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 599655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599655 -384.65479 -384.65479 17.517384 -12.375042 18.165624 46.761569 -384.65479 0 599700 -384.65482 -384.65482 1.179354 -1.4134805 2.7078303 2.2437122 -384.65482 0 599800 -384.65482 -384.65482 0.54059822 1.1068572 -0.14181709 0.65675455 -384.65482 0 599900 -384.65482 -384.65482 0.2531819 0.44327828 -0.01960924 0.33587665 -384.65482 0 600000 -384.65482 -384.65482 0.1841816 0.3751931 0.16625416 0.011097546 -384.65482 0 600100 -384.65482 -384.65482 -0.14848675 -0.20023493 -0.15586758 -0.089357741 -384.65482 0 600200 -384.65482 -384.65482 -0.0066916513 -0.019862998 -0.027167838 0.026955882 -384.65482 0 600283 -384.65482 -384.65482 0.00152969 0.003977283 0.0048474894 -0.0042357024 -384.65482 0 Loop time of 0.600891 on 1 procs for 628 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.654787393 -384.654822467 -384.654822467 Force two-norm initial, final = 0.0642945 1.02455e-05 Force max component initial, final = 0.0562852 5.83485e-06 Final line search alpha, max atom move = 1 5.83485e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52482 | 0.52482 | 0.52482 | 0.0 | 87.34 Neigh | 0.007504 | 0.007504 | 0.007504 | 0.0 | 1.25 Comm | 0.016411 | 0.016411 | 0.016411 | 0.0 | 2.73 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.10 Other | | 0.05146 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600283 -384.65708 -384.65708 -7.2768205 6.0596536 -7.0933721 -20.796743 -384.65708 0 600300 -384.65709 -384.65709 -0.13278496 0.33332373 0.74572392 -1.4774025 -384.65709 0 600400 -384.65709 -384.65709 0.90290795 0.14174718 1.295864 1.2711127 -384.65709 0 600500 -384.65709 -384.65709 -0.006365396 -0.0068531203 -0.0057253185 -0.0065177492 -384.65709 0 600600 -384.65709 -384.65709 -3.2429468e-05 -3.3245325e-05 -3.0310708e-05 -3.373237e-05 -384.65709 0 600700 -384.65709 -384.65709 1.1359165e-08 -1.4510053e-08 -2.1441197e-09 5.0731667e-08 -384.65709 0 600789 -384.65709 -384.65709 -7.7463099e-09 -1.0239615e-08 -5.7098483e-09 -7.289467e-09 -384.65709 0 Loop time of 0.465528 on 1 procs for 506 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.65708361 -384.657094078 -384.657094078 Force two-norm initial, final = 0.0287972 1.69258e-11 Force max component initial, final = 0.025033 1.23251e-11 Final line search alpha, max atom move = 1 1.23251e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41244 | 0.41244 | 0.41244 | 0.0 | 88.60 Neigh | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.16 Comm | 0.012532 | 0.012532 | 0.012532 | 0.0 | 2.69 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.10 Other | | 0.03925 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600789 -384.6668 -384.6668 -32.17274 22.872076 -32.657546 -86.73275 -384.6668 0 600800 -384.66688 -384.66688 -5.8456904 -8.3882104 -11.23169 2.0828295 -384.66688 0 600900 -384.66691 -384.66691 -0.06739914 0.016339859 -0.1370532 -0.081484078 -384.66691 0 601000 -384.66691 -384.66691 -0.43315259 -0.49689014 -0.35115325 -0.45141438 -384.66691 0 601100 -384.66691 -384.66691 0.079235938 0.063984491 0.084649254 0.089074067 -384.66691 0 601200 -384.66691 -384.66691 0.01205989 0.014343862 0.017203866 0.0046319417 -384.66691 0 601300 -384.66691 -384.66691 2.0255776e-06 -1.7856036e-05 1.1671023e-05 1.2261746e-05 -384.66691 0 601400 -384.66691 -384.66691 -2.1662663e-07 -2.3855898e-07 -9.7551458e-07 5.6419366e-07 -384.66691 0 601482 -384.66691 -384.66691 -8.0314238e-10 4.2479897e-08 8.4258326e-09 -5.3315157e-08 -384.66691 0 Loop time of 0.669844 on 1 procs for 693 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.666798348 -384.666905591 -384.666905591 Force two-norm initial, final = 0.118253 1.00953e-10 Force max component initial, final = 0.104399 6.41767e-11 Final line search alpha, max atom move = 1 6.41767e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58292 | 0.58292 | 0.58292 | 0.0 | 87.02 Neigh | 0.010002 | 0.010002 | 0.010002 | 0.0 | 1.49 Comm | 0.018541 | 0.018541 | 0.018541 | 0.0 | 2.77 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.09 Other | | 0.05762 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 601482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601482 -384.68287 -384.68287 -52.41856 43.562062 -54.433242 -146.3845 -384.68287 0 601500 -384.68312 -384.68312 -3.5032449 -5.477448 -4.4122664 -0.62002044 -384.68312 0 601600 -384.68317 -384.68317 -4.9987205 -4.638155 -8.2122913 -2.1457152 -384.68317 0 601700 -384.68317 -384.68317 0.79081977 0.98771313 0.42163911 0.96310706 -384.68317 0 601800 -384.68317 -384.68317 0.014476931 -0.07933604 0.09864035 0.024126485 -384.68317 0 601900 -384.68317 -384.68317 2.4734628e-05 0.0014291862 0.0015624925 -0.0029174748 -384.68317 0 602000 -384.68317 -384.68317 -8.7987289e-05 -8.2441436e-05 -0.00014178048 -3.9739949e-05 -384.68317 0 602100 -384.68317 -384.68317 2.8689667e-07 5.0452259e-06 1.6165573e-05 -2.0350109e-05 -384.68317 0 602200 -384.68317 -384.68317 1.8674578e-06 4.2794139e-06 4.1260326e-06 -2.803073e-06 -384.68317 0 602291 -384.68317 -384.68317 5.471685e-09 1.2191032e-08 2.9839137e-08 -2.5615114e-08 -384.68317 0 Loop time of 0.80085 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 = -384.682868035 -384.683169561 -384.683169561 Force two-norm initial, final = 0.200662 5.03338e-11 Force max component initial, final = 0.176191 3.59132e-11 Final line search alpha, max atom move = 1 3.59132e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68771 | 0.68771 | 0.68771 | 0.0 | 85.87 Neigh | 0.021472 | 0.021472 | 0.021472 | 0.0 | 2.68 Comm | 0.022567 | 0.022567 | 0.022567 | 0.0 | 2.82 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.09 Other | | 0.06818 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602291 -384.70483 -384.70483 -70.621044 61.600053 -75.921552 -197.54163 -384.70483 0 602300 -384.70523 -384.70523 3.331353 10.513662 33.253562 -33.773165 -384.70523 0 602400 -384.70538 -384.70538 -9.0855987 -11.969649 -5.2577016 -10.029446 -384.70538 0 602500 -384.70538 -384.70538 0.73048758 0.89302119 0.35699148 0.94145008 -384.70538 0 602600 -384.70538 -384.70538 -0.12134664 -0.4677848 0.095498181 0.0082466888 -384.70538 0 602700 -384.70538 -384.70538 -0.030974971 -0.037921457 -0.026861207 -0.028142249 -384.70538 0 602800 -384.70538 -384.70538 -4.5164764e-05 0.00056557745 -0.00023163873 -0.00046943301 -384.70538 0 602900 -384.70538 -384.70538 -0.00016890627 -0.00020961874 -0.00019190231 -0.00010519777 -384.70538 0 603000 -384.70538 -384.70538 -5.8541896e-07 5.0053233e-06 -8.667302e-06 1.9057219e-06 -384.70538 0 603100 -384.70538 -384.70538 -3.5979552e-09 -7.3097468e-09 5.9144652e-09 -9.398584e-09 -384.70538 0 603157 -384.70538 -384.70538 -6.3897487e-10 -5.8407999e-10 -1.3092668e-09 -2.3577866e-11 -384.70538 0 Loop time of 0.843435 on 1 procs for 866 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.704826924 -384.705381156 -384.705381156 Force two-norm initial, final = 0.272675 3.20223e-12 Force max component initial, final = 0.237745 1.57563e-12 Final line search alpha, max atom move = 1 1.57563e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7262 | 0.7262 | 0.7262 | 0.0 | 86.10 Neigh | 0.020888 | 0.020888 | 0.020888 | 0.0 | 2.48 Comm | 0.0237 | 0.0237 | 0.0237 | 0.0 | 2.81 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.09 Other | | 0.07166 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603157 -384.73106 -384.73106 -82.559515 80.670445 -95.0825 -233.26649 -384.73106 0 603200 -384.7318 -384.7318 38.69657 35.92594 26.454593 53.709178 -384.7318 0 603300 -384.73219 -384.73219 -3.2091755 -1.2283687 -6.2919517 -2.1072062 -384.73219 0 603400 -384.73219 -384.73219 1.0677325 0.55573256 1.5272236 1.1202414 -384.73219 0 603500 -384.73219 -384.73219 0.45530049 0.58520514 0.5054022 0.27529414 -384.73219 0 603600 -384.73219 -384.73219 -0.088894665 -0.080189101 -0.088534904 -0.097959992 -384.73219 0 603700 -384.73219 -384.73219 -0.068514608 -0.10456317 0.061973673 -0.16295432 -384.73219 0 603800 -384.73219 -384.73219 -0.26403374 -0.054769147 -0.40762386 -0.3297082 -384.73219 0 603900 -384.73219 -384.73219 0.018424734 -0.036563274 0.035310082 0.056527394 -384.73219 0 603977 -384.73219 -384.73219 -0.0021877521 -0.0032746621 0.006215521 -0.0095041151 -384.73219 0 Loop time of 0.794204 on 1 procs for 820 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 = -384.731055989 -384.732188409 -384.732188409 Force two-norm initial, final = 0.3271 1.42637e-05 Force max component initial, final = 0.280709 1.14383e-05 Final line search alpha, max atom move = 1 1.14383e-05 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68267 | 0.68267 | 0.68267 | 0.0 | 85.96 Neigh | 0.021837 | 0.021837 | 0.021837 | 0.0 | 2.75 Comm | 0.022376 | 0.022376 | 0.022376 | 0.0 | 2.82 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.09 Other | | 0.06641 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603977 -384.7603 -384.7603 -89.2181 95.890102 -110.71019 -252.83421 -384.7603 0 604000 -384.76115 -384.76115 -19.004406 -28.39811 -9.9932247 -18.621884 -384.76115 0 604100 -384.76125 -384.76125 -0.70465301 -0.3161917 -1.2030998 -0.59466757 -384.76125 0 604200 -384.76125 -384.76125 -0.20784045 -0.77793331 -0.85429115 1.0087031 -384.76125 0 604300 -384.76125 -384.76125 -0.0017787961 -0.022543737 0.0070302529 0.010177096 -384.76125 0 604394 -384.76125 -384.76125 -0.00049871848 -0.00029296014 -0.0017660254 0.00056283014 -384.76125 0 Loop time of 0.422207 on 1 procs for 417 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 = -384.760303276 -384.761248494 -384.761248494 Force two-norm initial, final = 0.361044 6.39412e-06 Force max component initial, final = 0.304215 2.12486e-06 Final line search alpha, max atom move = 1 2.12486e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34834 | 0.34834 | 0.34834 | 0.0 | 82.51 Neigh | 0.026671 | 0.026671 | 0.026671 | 0.0 | 6.32 Comm | 0.012639 | 0.012639 | 0.012639 | 0.0 | 2.99 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.09 Other | | 0.0341 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604394 -384.78944 -384.78944 -88.384268 107.77254 -122.90095 -250.0244 -384.78944 0 604400 -384.79001 -384.79001 253.66402 266.85936 260.33495 233.79775 -384.79001 0 604500 -384.79038 -384.79038 1.3761873 1.3451746 1.1433083 1.640079 -384.79038 0 604600 -384.79038 -384.79038 0.11417467 0.32624666 0.16182662 -0.14554928 -384.79038 0 604700 -384.79038 -384.79038 0.046787569 -0.068638778 0.076346595 0.13265489 -384.79038 0 604800 -384.79038 -384.79038 -0.098572646 -0.10508932 -0.068933863 -0.12169475 -384.79038 0 604900 -384.79038 -384.79038 -0.00079479676 -0.00086151924 -0.00077846231 -0.00074440874 -384.79038 0 605000 -384.79038 -384.79038 -9.5854959e-07 -1.1273358e-06 -1.1438947e-06 -6.0441822e-07 -384.79038 0 605062 -384.79038 -384.79038 -4.5485815e-11 -1.9460808e-10 2.9432154e-09 -2.8850647e-09 -384.79038 0 Loop time of 0.667485 on 1 procs for 668 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789444054 -384.790380501 -384.790380501 Force two-norm initial, final = 0.368468 7.06819e-12 Force max component initial, final = 0.300793 3.54089e-12 Final line search alpha, max atom move = 1 3.54089e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55951 | 0.55951 | 0.55951 | 0.0 | 83.82 Neigh | 0.031499 | 0.031499 | 0.031499 | 0.0 | 4.72 Comm | 0.01983 | 0.01983 | 0.01983 | 0.0 | 2.97 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.09 Other | | 0.05583 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605062 -384.81484 -384.81484 -75.343232 115.05579 -124.63192 -216.45357 -384.81484 0 605100 -384.81551 -384.81551 17.768037 9.0534915 27.113265 17.137354 -384.81551 0 605190 -384.81573 -384.81573 5.2287946 5.353841 12.916582 -2.5840393 -384.81573 0 Loop time of 0.162943 on 1 procs for 128 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.814840798 -384.81572699 -384.81572699 Force two-norm initial, final = 0.338249 0.0171345 Force max component initial, final = 0.26037 0.0155384 Final line search alpha, max atom move = 2.87271e-05 4.46373e-07 Iterations, force evaluations = 128 283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12292 | 0.12292 | 0.12292 | 0.0 | 75.44 Neigh | 0.022056 | 0.022056 | 0.022056 | 0.0 | 13.54 Comm | 0.0054543 | 0.0054543 | 0.0054543 | 0.0 | 3.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.02 Modify | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.08 Other | | 0.01236 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605190 -384.83255 -384.83255 -45.650055 121.60502 -110.40752 -148.14767 -384.83255 0 605200 -384.83281 -384.83281 9.0903065 15.533861 -3.6069899 15.344048 -384.83281 0 605300 -384.83291 -384.83291 -1.6548954 -5.3172116 3.1015981 -2.7490728 -384.83291 0 605400 -384.83292 -384.83292 0.50670322 -1.0930894 -0.25731238 2.8705114 -384.83292 0 605500 -384.83292 -384.83292 -1.0781705 -0.16930827 -1.5185701 -1.5466331 -384.83292 0 605600 -384.83292 -384.83292 0.076159474 0.045486994 0.10767707 0.075314357 -384.83292 0 605700 -384.83292 -384.83292 -0.0007448994 -0.00055522104 -0.00097715505 -0.0007023221 -384.83292 0 605800 -384.83292 -384.83292 8.5561053e-07 1.0057912e-06 3.3173346e-07 1.229307e-06 -384.83292 0 605897 -384.83292 -384.83292 -1.2566115e-08 -3.3239755e-09 -6.5743576e-09 -2.7800013e-08 -384.83292 0 Loop time of 0.697663 on 1 procs for 707 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.832550436 -384.832916286 -384.832916286 Force two-norm initial, final = 0.270438 3.67026e-11 Force max component initial, final = 0.178185 3.34399e-11 Final line search alpha, max atom move = 1 3.34399e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59499 | 0.59499 | 0.59499 | 0.0 | 85.28 Neigh | 0.021976 | 0.021976 | 0.021976 | 0.0 | 3.15 Comm | 0.020164 | 0.020164 | 0.020164 | 0.0 | 2.89 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.10 Other | | 0.0597 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605897 -384.83713 -384.83713 -11.080878 114.31078 -107.89176 -39.661653 -384.83713 0 605900 -384.83716 -384.83716 -3.1557713 -11.668519 12.475696 -10.27449 -384.83716 0 606000 -384.8372 -384.8372 -0.051594032 0.12343879 -1.1919783 0.91375741 -384.8372 0 606100 -384.8372 -384.8372 0.098763668 -0.13559246 0.0086506758 0.42323279 -384.8372 0 606200 -384.8372 -384.8372 0.00079840507 -0.00082635902 0.00033420597 0.0028873683 -384.8372 0 606300 -384.8372 -384.8372 3.1709306e-06 0.00010858356 8.58668e-06 -0.00010765744 -384.8372 0 606400 -384.8372 -384.8372 -2.1344227e-08 -7.7471171e-08 -1.7418928e-08 3.0857418e-08 -384.8372 0 606500 -384.8372 -384.8372 -8.4928487e-09 -3.8064039e-09 -6.6347947e-09 -1.5037347e-08 -384.8372 0 606538 -384.8372 -384.8372 -2.6295139e-09 -6.0548751e-09 -2.9170408e-09 1.0833743e-09 -384.8372 0 Loop time of 0.628627 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 = -384.83712553 -384.837198477 -384.837198477 Force two-norm initial, final = 0.195792 8.78292e-12 Force max component initial, final = 0.137478 7.28015e-12 Final line search alpha, max atom move = 1 7.28015e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55032 | 0.55032 | 0.55032 | 0.0 | 87.54 Neigh | 0.0049717 | 0.0049717 | 0.0049717 | 0.0 | 0.79 Comm | 0.017508 | 0.017508 | 0.017508 | 0.0 | 2.79 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.10 Other | | 0.05509 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606538 -384.82674 -384.82674 33.176392 98.298936 -86.319667 87.549907 -384.82674 0 606600 -384.82688 -384.82688 2.8251081 2.2560429 1.774842 4.4444393 -384.82688 0 606700 -384.82688 -384.82688 1.7595717 0.70588754 3.1233527 1.4494749 -384.82688 0 606800 -384.82689 -384.82689 0.74198893 1.227452 0.40883817 0.58967659 -384.82689 0 606900 -384.82689 -384.82689 0.15280949 0.15253466 0.1686121 0.1372817 -384.82689 0 607000 -384.82689 -384.82689 0.015328074 0.011645581 0.014261385 0.020077256 -384.82689 0 607100 -384.82689 -384.82689 0.0012519869 0.0012711911 0.001469865 0.0010149048 -384.82689 0 607200 -384.82689 -384.82689 2.2079358e-05 2.0211776e-05 2.0960725e-05 2.5065573e-05 -384.82689 0 607300 -384.82689 -384.82689 1.4692096e-08 3.5581315e-08 -4.1140265e-08 4.9635237e-08 -384.82689 0 607311 -384.82689 -384.82689 1.5736804e-07 1.9603476e-07 1.364647e-07 1.3960464e-07 -384.82689 0 Loop time of 0.773225 on 1 procs for 773 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 = -384.826741518 -384.82688535 -384.82688535 Force two-norm initial, final = 0.191908 3.33354e-10 Force max component initial, final = 0.118219 2.35738e-10 Final line search alpha, max atom move = 1 2.35738e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66985 | 0.66985 | 0.66985 | 0.0 | 86.63 Neigh | 0.012422 | 0.012422 | 0.012422 | 0.0 | 1.61 Comm | 0.02172 | 0.02172 | 0.02172 | 0.0 | 2.81 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.10 Other | | 0.06833 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 607311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607311 -384.80107 -384.80107 78.904523 74.986432 -63.755232 225.48237 -384.80107 0 607400 -384.8018 -384.8018 -1.8181937 -3.6712731 -3.7328147 1.9495066 -384.8018 0 607500 -384.80181 -384.80181 1.432268 1.0993796 -1.1877989 4.3852233 -384.80181 0 607600 -384.80181 -384.80181 -0.022383211 -0.02683261 -0.0017348555 -0.038582167 -384.80181 0 607660 -384.80181 -384.80181 -0.0027915568 0.024279598 -0.02794654 -0.0047077285 -384.80181 0 Loop time of 0.344147 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 = -384.801068134 -384.801806943 -384.801806943 Force two-norm initial, final = 0.305543 4.85793e-05 Force max component initial, final = 0.271189 3.36204e-05 Final line search alpha, max atom move = 1 3.36204e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28254 | 0.28254 | 0.28254 | 0.0 | 82.10 Neigh | 0.023112 | 0.023112 | 0.023112 | 0.0 | 6.72 Comm | 0.010431 | 0.010431 | 0.010431 | 0.0 | 3.03 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.09 Other | | 0.0277 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607660 -384.76045 -384.76045 127.40926 51.554311 -30.434263 361.10774 -384.76045 0 607700 -384.76215 -384.76215 -29.830457 -0.4095796 -50.168634 -38.913158 -384.76215 0 607800 -384.76222 -384.76222 -4.6838878 9.0349263 -11.618251 -11.468339 -384.76222 0 607900 -384.76222 -384.76222 -1.0776931 -0.44448239 -2.2217946 -0.56680221 -384.76222 0 608000 -384.76223 -384.76223 -0.017110656 0.046936526 -0.045037127 -0.053231367 -384.76223 0 608100 -384.76223 -384.76223 -3.1123939e-05 -3.37526e-05 -2.7070383e-05 -3.2548833e-05 -384.76223 0 608172 -384.76223 -384.76223 -9.5216716e-08 -1.7781734e-07 -6.5936985e-08 -4.1895821e-08 -384.76223 0 Loop time of 0.496766 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 = linesearch alpha is zero Energy initial, next-to-last, final = -384.760451238 -384.762225085 -384.762225085 Force two-norm initial, final = 0.456151 4.13134e-10 Force max component initial, final = 0.434354 2.13941e-10 Final line search alpha, max atom move = 0.5 1.06971e-10 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41603 | 0.41603 | 0.41603 | 0.0 | 83.75 Neigh | 0.025168 | 0.025168 | 0.025168 | 0.0 | 5.07 Comm | 0.014539 | 0.014539 | 0.014539 | 0.0 | 2.93 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.10 Other | | 0.04044 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608172 -384.70948 -384.70948 164.04686 26.204747 -2.522286 468.45811 -384.70948 0 608200 -384.71212 -384.71212 4.3461156 2.2477771 85.594246 -74.803676 -384.71212 0 608300 -384.71236 -384.71236 -0.73046403 0.16428064 -0.40357417 -1.9520985 -384.71236 0 608400 -384.71237 -384.71237 -0.35682846 -0.66761969 -1.0376383 0.63477262 -384.71237 0 608500 -384.71237 -384.71237 -0.15051234 -0.2583546 -0.097331491 -0.095850937 -384.71237 0 608600 -384.71237 -384.71237 0.68461633 0.29791279 1.0535459 0.7023903 -384.71237 0 608700 -384.71237 -384.71237 -0.043615517 -0.035971164 0.024854211 -0.1197296 -384.71237 0 608800 -384.71237 -384.71237 -1.4152843e-05 -0.00040551555 -6.0503635e-05 0.00042356066 -384.71237 0 608900 -384.71237 -384.71237 -1.9776878e-06 0.00016785723 9.6052882e-06 -0.00018339558 -384.71237 0 609000 -384.71237 -384.71237 -1.3990066e-08 -1.0868658e-08 1.8066077e-09 -3.2908148e-08 -384.71237 0 609086 -384.71237 -384.71237 1.9125543e-08 2.6547394e-08 1.2147345e-08 1.8681891e-08 -384.71237 0 Loop time of 0.935425 on 1 procs for 914 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.709483537 -384.712366321 -384.712366321 Force two-norm initial, final = 0.584803 4.20746e-11 Force max component initial, final = 0.56358 3.1951e-11 Final line search alpha, max atom move = 1 3.1951e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79019 | 0.79019 | 0.79019 | 0.0 | 84.47 Neigh | 0.037737 | 0.037737 | 0.037737 | 0.0 | 4.03 Comm | 0.027119 | 0.027119 | 0.027119 | 0.0 | 2.90 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.10 Other | | 0.07929 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 87 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609086 -384.65294 -384.65294 187.72593 4.0879056 20.165786 538.92409 -384.65294 0 609100 -384.65604 -384.65604 -14.53142 -7.7699928 -8.6510168 -27.173249 -384.65604 0 609200 -384.65663 -384.65663 3.8427222 15.732333 7.518208 -11.722374 -384.65663 0 609300 -384.65665 -384.65665 0.13444864 -0.40947084 0.42068366 0.39213308 -384.65665 0 609400 -384.65665 -384.65665 0.059026524 -0.26953731 0.13662904 0.30998785 -384.65665 0 609500 -384.65665 -384.65665 0.046855578 0.02668647 -0.13176424 0.24564451 -384.65665 0 609581 -384.65665 -384.65665 -0.02086007 -0.00085592239 -0.029874256 -0.031850031 -384.65665 0 Loop time of 0.511651 on 1 procs for 495 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 = -384.652940862 -384.656649864 -384.656649864 Force two-norm initial, final = 0.671814 5.9839e-05 Force max component initial, final = 0.648511 3.83179e-05 Final line search alpha, max atom move = 1 3.83179e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41087 | 0.41087 | 0.41087 | 0.0 | 80.30 Neigh | 0.043669 | 0.043669 | 0.043669 | 0.0 | 8.53 Comm | 0.015856 | 0.015856 | 0.015856 | 0.0 | 3.10 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.09 Other | | 0.04069 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609581 -384.59525 -384.59525 197.75297 -12.794472 36.114374 569.93901 -384.59525 0 609600 -384.59881 -384.59881 -16.058195 -9.7309888 -18.961645 -19.48195 -384.59881 0 609700 -384.59929 -384.59929 -6.0439537 -2.8596413 -7.8140882 -7.4581315 -384.59929 0 609800 -384.59931 -384.59931 -0.12914658 -0.32761545 0.027061496 -0.086885795 -384.59931 0 609900 -384.59931 -384.59931 -0.0554002 -0.11987266 0.031661755 -0.077989698 -384.59931 0 610000 -384.59931 -384.59931 0.002558587 0.0055707109 0.0034516037 -0.0013465537 -384.59931 0 610100 -384.59931 -384.59931 1.406309e-05 -2.8761413e-05 9.1207349e-05 -2.0256667e-05 -384.59931 0 610130 -384.59931 -384.59931 -1.0370434e-06 1.3390084e-05 2.952279e-05 -4.6024004e-05 -384.59931 0 Loop time of 0.546105 on 1 procs for 549 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.59524871 -384.599305777 -384.599305777 Force two-norm initial, final = 0.711052 8.22763e-08 Force max component initial, final = 0.686029 5.53868e-08 Final line search alpha, max atom move = 1 5.53868e-08 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44596 | 0.44596 | 0.44596 | 0.0 | 81.66 Neigh | 0.039133 | 0.039133 | 0.039133 | 0.0 | 7.17 Comm | 0.016516 | 0.016516 | 0.016516 | 0.0 | 3.02 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.09 Other | | 0.04387 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610130 -384.53983 -384.53983 195.77387 -23.758052 45.454364 565.62529 -384.53983 0 610200 -384.54369 -384.54369 -12.858245 -16.892306 -5.2436789 -16.438751 -384.54369 0 610300 -384.54376 -384.54376 0.046057591 2.3813416 -1.6315695 -0.61159932 -384.54376 0 610400 -384.54376 -384.54376 0.003966944 -0.040740082 0.034545692 0.018095222 -384.54376 0 610500 -384.54376 -384.54376 -0.00014556187 0.0044665175 -0.0049837294 8.0526329e-05 -384.54376 0 610600 -384.54376 -384.54376 1.2754409e-06 1.6728494e-06 2.0992417e-07 1.9435491e-06 -384.54376 0 610700 -384.54376 -384.54376 1.0297211e-07 1.2032831e-07 3.7309945e-08 1.5127809e-07 -384.54376 0 610758 -384.54376 -384.54376 2.1156709e-08 -1.0310513e-08 1.6567801e-08 5.721284e-08 -384.54376 0 Loop time of 0.638833 on 1 procs for 628 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.539828484 -384.543758921 -384.543758921 Force two-norm initial, final = 0.706471 7.31485e-11 Force max component initial, final = 0.681051 6.88753e-11 Final line search alpha, max atom move = 1 6.88753e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53616 | 0.53616 | 0.53616 | 0.0 | 83.93 Neigh | 0.030133 | 0.030133 | 0.030133 | 0.0 | 4.72 Comm | 0.018808 | 0.018808 | 0.018808 | 0.0 | 2.94 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.09 Other | | 0.053 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610758 -384.52983 -384.52983 46.955046 17.793143 -12.817429 135.88942 -384.52983 0 610800 -384.53006 -384.53006 -15.45394 -12.42452 -19.362578 -14.574723 -384.53006 0 610900 -384.53007 -384.53007 -0.37698947 0.31128559 -1.1413682 -0.3008858 -384.53007 0 611000 -384.53007 -384.53007 -0.0028482551 0.0067351612 -0.014306459 -0.00097346777 -384.53007 0 611100 -384.53007 -384.53007 -0.001478919 -0.0013730337 -0.0013712852 -0.0016924381 -384.53007 0 611200 -384.53007 -384.53007 -4.4671237e-09 2.7842365e-08 -3.4046225e-08 -7.1975107e-09 -384.53007 0 611267 -384.53007 -384.53007 -1.0366821e-09 -3.1188814e-09 6.0087228e-10 -5.9203712e-10 -384.53007 0 Loop time of 0.50315 on 1 procs for 509 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.529832135 -384.530069957 -384.530069957 Force two-norm initial, final = 0.171051 4.66202e-12 Force max component initial, final = 0.163673 3.7569e-12 Final line search alpha, max atom move = 1 3.7569e-12 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43216 | 0.43216 | 0.43216 | 0.0 | 85.89 Neigh | 0.013399 | 0.013399 | 0.013399 | 0.0 | 2.66 Comm | 0.014191 | 0.014191 | 0.014191 | 0.0 | 2.82 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.09 Other | | 0.04284 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 611267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611267 -384.47466 -384.47466 187.54909 -27.20654 45.55948 544.29432 -384.47466 0 611300 -384.47799 -384.47799 127.70632 144.6144 132.1034 106.40115 -384.47799 0 611400 -384.47824 -384.47824 -1.0376642 3.564297 -6.2547484 -0.42254143 -384.47824 0 611500 -384.47824 -384.47824 -0.15554527 0.055108588 -0.054044095 -0.4677003 -384.47824 0 611600 -384.47824 -384.47824 -0.10126653 -0.093987901 0.0043103055 -0.214122 -384.47824 0 611700 -384.47824 -384.47824 -0.13855315 -0.045831227 -0.10525811 -0.26457012 -384.47824 0 611800 -384.47824 -384.47824 -0.060864808 -0.070692451 0.01045564 -0.12235761 -384.47824 0 611900 -384.47824 -384.47824 -0.040227752 -0.020115602 -0.060648472 -0.039919183 -384.47824 0 612000 -384.47824 -384.47824 -0.12738146 -0.064208135 -0.17483778 -0.14309846 -384.47824 0 612029 -384.47824 -384.47824 0.0086456664 0.0071007566 0.010236557 0.0085996858 -384.47824 0 Loop time of 0.758348 on 1 procs for 762 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.474660185 -384.478243299 -384.478243299 Force two-norm initial, final = 0.679784 1.89085e-05 Force max component initial, final = 0.655635 1.23342e-05 Final line search alpha, max atom move = 1 1.23342e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64283 | 0.64283 | 0.64283 | 0.0 | 84.77 Neigh | 0.030395 | 0.030395 | 0.030395 | 0.0 | 4.01 Comm | 0.021653 | 0.021653 | 0.021653 | 0.0 | 2.86 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.10 Other | | 0.06257 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612029 -384.42979 -384.42979 167.70655 -29.237786 44.920494 487.43695 -384.42979 0 612100 -384.43255 -384.43255 -18.894062 -13.65428 -27.611017 -15.416888 -384.43255 0 612200 -384.43265 -384.43265 -0.26795362 -0.59673902 1.1566511 -1.3637729 -384.43265 0 612300 -384.43265 -384.43265 0.97584458 -0.18060588 1.653708 1.4544316 -384.43265 0 612400 -384.43265 -384.43265 -0.004659043 0.042710411 -0.040940147 -0.015747393 -384.43265 0 612500 -384.43265 -384.43265 -0.0034301084 -0.027763769 0.024768477 -0.0072950331 -384.43265 0 612600 -384.43265 -384.43265 -0.0038988336 -0.0088249939 0.0003285161 -0.0032000231 -384.43265 0 612700 -384.43265 -384.43265 -0.00040544754 -0.00069808507 0.0034722981 -0.0039905557 -384.43265 0 612772 -384.43265 -384.43265 1.1898298e-05 -0.00018880015 0.00018670488 3.7790161e-05 -384.43265 0 Loop time of 0.730757 on 1 procs for 743 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.429792882 -384.43265395 -384.43265395 Force two-norm initial, final = 0.609223 4.09148e-07 Force max component initial, final = 0.58734 2.27601e-07 Final line search alpha, max atom move = 1 2.27601e-07 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61121 | 0.61121 | 0.61121 | 0.0 | 83.64 Neigh | 0.037333 | 0.037333 | 0.037333 | 0.0 | 5.11 Comm | 0.021446 | 0.021446 | 0.021446 | 0.0 | 2.93 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.09 Other | | 0.05997 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612772 -384.39178 -384.39178 144.55178 -26.357595 41.412299 418.60064 -384.39178 0 612800 -384.39366 -384.39366 28.768112 17.818215 50.120587 18.365534 -384.39366 0 612900 -384.39389 -384.39389 -6.2862065 -10.126909 0.34266254 -9.0743729 -384.39389 0 613000 -384.39389 -384.39389 0.17693102 0.44422187 0.67931287 -0.59274168 -384.39389 0 613100 -384.39389 -384.39389 0.38338881 0.56783479 0.36994467 0.21238695 -384.39389 0 613200 -384.39389 -384.39389 -0.036967322 -0.028640638 -0.040088411 -0.042172916 -384.39389 0 613300 -384.39389 -384.39389 -0.00054885256 0.00088208194 -0.00363219 0.0011035504 -384.39389 0 613400 -384.39389 -384.39389 -0.0017782946 0.00046136815 -0.0029740093 -0.0028222425 -384.39389 0 613461 -384.39389 -384.39389 5.986692e-05 -0.00030177289 0.00016451941 0.00031685424 -384.39389 0 Loop time of 0.686463 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 = -384.391776579 -384.39388788 -384.39388788 Force two-norm initial, final = 0.523399 6.60769e-07 Force max component initial, final = 0.504549 3.81875e-07 Final line search alpha, max atom move = 1 3.81875e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57418 | 0.57418 | 0.57418 | 0.0 | 83.64 Neigh | 0.035239 | 0.035239 | 0.035239 | 0.0 | 5.13 Comm | 0.020032 | 0.020032 | 0.020032 | 0.0 | 2.92 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.10 Other | | 0.0562 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19515 ave 19515 max 19515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19515 Ave neighs/atom = 168.233 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613461 -384.36143 -384.36143 116.80182 -24.038261 34.844857 339.59887 -384.36143 0 613500 -384.36277 -384.36277 3.8349217 27.446812 -19.45558 3.5135329 -384.36277 0 613600 -384.36283 -384.36283 8.0493179 10.084333 7.5956595 6.4679609 -384.36283 0 613700 -384.36283 -384.36283 -0.40335764 -0.02430711 -1.3427017 0.15693593 -384.36283 0 613800 -384.36283 -384.36283 -0.015322678 -0.025849555 -0.0075619261 -0.012556553 -384.36283 0 613900 -384.36283 -384.36283 -1.7935677e-05 8.62109e-05 -5.3658441e-05 -8.635949e-05 -384.36283 0 613981 -384.36283 -384.36283 2.9231144e-08 3.6622559e-08 -9.2701318e-08 1.4377219e-07 -384.36283 0 Loop time of 0.525146 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 = -384.361427792 -384.362833802 -384.362833802 Force two-norm initial, final = 0.424976 8.5568e-10 Force max component initial, final = 0.409437 2.01938e-10 Final line search alpha, max atom move = 1 2.01938e-10 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43385 | 0.43385 | 0.43385 | 0.0 | 82.61 Neigh | 0.033219 | 0.033219 | 0.033219 | 0.0 | 6.33 Comm | 0.015571 | 0.015571 | 0.015571 | 0.0 | 2.97 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.09 Other | | 0.04192 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19524 ave 19524 max 19524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19524 Ave neighs/atom = 168.31 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613981 -384.33864 -384.33864 88.367527 -20.546315 26.898724 258.75017 -384.33864 0 614000 -384.33935 -384.33935 3.4676296 32.522094 -31.134822 9.0156167 -384.33935 0 614100 -384.33945 -384.33945 0.27505665 -4.9240681 -0.49447658 6.2437147 -384.33945 0 614200 -384.33946 -384.33946 0.65598604 0.23251344 0.74780753 0.98763715 -384.33946 0 614300 -384.33946 -384.33946 0.51887001 0.4882913 0.74841011 0.3199086 -384.33946 0 614400 -384.33946 -384.33946 -0.080946281 -0.026008272 -0.15815618 -0.058674387 -384.33946 0 614500 -384.33946 -384.33946 -0.081728112 -0.13112379 -0.028485362 -0.085575185 -384.33946 0 614600 -384.33946 -384.33946 -0.041728609 0.037927478 -0.1408439 -0.02226941 -384.33946 0 614700 -384.33946 -384.33946 -0.0020062004 -0.028793845 -0.015540329 0.038315573 -384.33946 0 614800 -384.33946 -384.33946 -6.6663613e-06 -3.919877e-05 -6.5197759e-05 8.4397446e-05 -384.33946 0 614900 -384.33946 -384.33946 -1.0068701e-07 5.6123541e-07 -9.4679556e-07 8.3499133e-08 -384.33946 0 615000 -384.33946 -384.33946 -2.8905532e-09 -4.8630142e-09 1.1572997e-09 -4.9659452e-09 -384.33946 0 615100 -384.33946 -384.33946 -9.2213264e-09 -1.001477e-08 -4.4452424e-09 -1.3203967e-08 -384.33946 0 615119 -384.33946 -384.33946 3.8485552e-10 6.7444499e-09 1.2925415e-09 -6.8824248e-09 -384.33946 0 Loop time of 1.10595 on 1 procs for 1138 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.338639292 -384.339463796 -384.339463796 Force two-norm initial, final = 0.324008 1.21302e-11 Force max component initial, final = 0.312032 8.29924e-12 Final line search alpha, max atom move = 1 8.29924e-12 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95266 | 0.95266 | 0.95266 | 0.0 | 86.14 Neigh | 0.029284 | 0.029284 | 0.029284 | 0.0 | 2.65 Comm | 0.030764 | 0.030764 | 0.030764 | 0.0 | 2.78 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.10 Other | | 0.09192 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615119 -384.3229 -384.3229 61.335161 -13.975223 19.013554 178.96715 -384.3229 0 615200 -384.32329 -384.32329 12.134957 12.423443 18.935853 5.0455751 -384.32329 0 615300 -384.3233 -384.3233 -0.23243333 -0.27736919 -0.28513993 -0.13479088 -384.3233 0 615400 -384.3233 -384.3233 -0.20641362 -0.25553825 -0.26767395 -0.096028647 -384.3233 0 615500 -384.3233 -384.3233 0.070637808 0.034125029 0.059586017 0.11820238 -384.3233 0 615600 -384.3233 -384.3233 -0.0041855131 -0.0051835038 -0.0054713463 -0.001901689 -384.3233 0 615700 -384.3233 -384.3233 0.0044327308 0.0048891877 0.004368355 0.0040406497 -384.3233 0 615800 -384.3233 -384.3233 -3.7186956e-05 -2.4122181e-05 -1.9940556e-05 -6.7498131e-05 -384.3233 0 615900 -384.3233 -384.3233 3.5883885e-09 2.5412584e-09 6.7021739e-09 1.5217331e-09 -384.3233 0 615959 -384.3233 -384.3233 7.6622775e-09 1.0444358e-08 2.0739018e-09 1.0468572e-08 -384.3233 0 Loop time of 0.835871 on 1 procs for 840 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.322901848 -384.323299599 -384.323299599 Force two-norm initial, final = 0.224062 1.88395e-11 Force max component initial, final = 0.215858 1.26261e-11 Final line search alpha, max atom move = 1 1.26261e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7139 | 0.7139 | 0.7139 | 0.0 | 85.41 Neigh | 0.028085 | 0.028085 | 0.028085 | 0.0 | 3.36 Comm | 0.023557 | 0.023557 | 0.023557 | 0.0 | 2.82 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.09 Other | | 0.06939 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615959 -384.31396 -384.31396 35.030825 -5.2683 10.911551 99.449225 -384.31396 0 616000 -384.31408 -384.31408 5.5689386 0.58243036 3.1021964 13.022189 -384.31408 0 616100 -384.31409 -384.31409 -0.47916348 0.43205561 -1.00725 -0.86229605 -384.31409 0 616200 -384.31409 -384.31409 -0.10279612 -0.077281087 -0.16484613 -0.066261127 -384.31409 0 616300 -384.31409 -384.31409 -0.025808042 -0.027724731 -0.029607656 -0.020091738 -384.31409 0 616361 -384.31409 -384.31409 4.4640161e-06 4.542705e-05 5.2161351e-05 -8.4196353e-05 -384.31409 0 Loop time of 0.390662 on 1 procs for 402 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 = -384.313963122 -384.314088385 -384.314088385 Force two-norm initial, final = 0.124352 7.18297e-07 Force max component initial, final = 0.119964 1.58164e-07 Final line search alpha, max atom move = 1 1.58164e-07 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33671 | 0.33671 | 0.33671 | 0.0 | 86.19 Neigh | 0.0097046 | 0.0097046 | 0.0097046 | 0.0 | 2.48 Comm | 0.010992 | 0.010992 | 0.010992 | 0.0 | 2.81 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.10 Other | | 0.03276 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 616361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616361 -384.31231 -384.31231 6.8123455 0.55001066 1.9438363 17.943189 -384.31231 0 616400 -384.31232 -384.31232 -0.034587765 0.030192642 -0.81442905 0.68047311 -384.31232 0 616500 -384.31232 -384.31232 -0.088426745 -0.02397461 -0.28864189 0.047336259 -384.31232 0 616600 -384.31232 -384.31232 0.39717975 0.31825647 0.5979307 0.27535208 -384.31232 0 616700 -384.31232 -384.31232 0.034393717 0.16184271 -0.0473382 -0.011323355 -384.31232 0 616800 -384.31232 -384.31232 -0.00030279258 -0.015739474 0.009106349 0.0057247473 -384.31232 0 616900 -384.31232 -384.31232 -0.0001777298 0.00631196 -0.0039306535 -0.002914496 -384.31232 0 616993 -384.31232 -384.31232 1.0822734e-05 4.6134838e-05 -0.00056086127 0.00054719464 -384.31232 0 Loop time of 0.582573 on 1 procs for 632 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.31230518 -384.312316014 -384.312316014 Force two-norm initial, final = 0.0233298 9.72778e-07 Force max component initial, final = 0.0216461 6.76614e-07 Final line search alpha, max atom move = 1 6.76614e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51453 | 0.51453 | 0.51453 | 0.0 | 88.32 Neigh | 0.0031414 | 0.0031414 | 0.0031414 | 0.0 | 0.54 Comm | 0.015495 | 0.015495 | 0.015495 | 0.0 | 2.66 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.11 Other | | 0.04866 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 616993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616993 -384.31791 -384.31791 -20.973395 6.3202926 -7.1143568 -62.126121 -384.31791 0 617000 -384.31795 -384.31795 -5.37112 -4.182512 -4.8078164 -7.1230315 -384.31795 0 617100 -384.31797 -384.31797 -0.20618169 -0.034306863 -0.49997696 -0.084261252 -384.31797 0 617200 -384.31797 -384.31797 -0.099497497 -0.025624395 -0.14991767 -0.12295043 -384.31797 0 617300 -384.31797 -384.31797 -0.1035117 -0.20071792 -0.043705374 -0.066111814 -384.31797 0 617400 -384.31797 -384.31797 -0.0049132734 -0.004111677 -0.0041934886 -0.0064346546 -384.31797 0 617500 -384.31797 -384.31797 5.3358322e-06 5.2781451e-06 1.2603263e-05 -1.8739116e-06 -384.31797 0 617600 -384.31797 -384.31797 2.9513998e-07 2.8444275e-07 3.0392202e-07 2.9705517e-07 -384.31797 0 617673 -384.31797 -384.31797 -7.8787722e-10 -3.7982739e-09 9.5804978e-10 4.7659247e-10 -384.31797 0 Loop time of 0.674285 on 1 procs for 680 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.317910754 -384.317966939 -384.317966939 Force two-norm initial, final = 0.0783097 7.77318e-12 Force max component initial, final = 0.074948 4.58189e-12 Final line search alpha, max atom move = 1 4.58189e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58722 | 0.58722 | 0.58722 | 0.0 | 87.09 Neigh | 0.011102 | 0.011102 | 0.011102 | 0.0 | 1.65 Comm | 0.018479 | 0.018479 | 0.018479 | 0.0 | 2.74 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.09 Other | | 0.05669 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 617673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617673 -384.33116 -384.33116 -49.596659 10.636735 -16.665809 -142.7609 -384.33116 0 617700 -384.33141 -384.33141 4.3807703 5.5732179 3.167019 4.402074 -384.33141 0 617800 -384.33143 -384.33143 0.67604027 1.1250092 0.63299064 0.27012095 -384.33143 0 617900 -384.33143 -384.33143 -1.5652979 -3.0397609 -1.7404218 0.084289154 -384.33143 0 618000 -384.33143 -384.33143 0.29241624 -0.72809891 0.83949183 0.76585581 -384.33143 0 618089 -384.33143 -384.33143 -0.0065115287 -0.0042689724 -0.0098293239 -0.0054362897 -384.33143 0 Loop time of 0.408969 on 1 procs for 416 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.331163922 -384.331433098 -384.331433098 Force two-norm initial, final = 0.178891 1.51795e-05 Force max component initial, final = 0.172217 1.18563e-05 Final line search alpha, max atom move = 1 1.18563e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35198 | 0.35198 | 0.35198 | 0.0 | 86.06 Neigh | 0.011323 | 0.011323 | 0.011323 | 0.0 | 2.77 Comm | 0.011359 | 0.011359 | 0.011359 | 0.0 | 2.78 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.11 Other | | 0.0338 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618089 -384.35182 -384.35182 -76.174076 15.943123 -24.00915 -220.4562 -384.35182 0 618100 -384.35226 -384.35226 -47.531663 -100.87023 55.350113 -97.074871 -384.35226 0 618200 -384.35245 -384.35245 -1.0559778 -2.5546028 0.26337647 -0.87670704 -384.35245 0 618300 -384.35245 -384.35245 -0.37534426 -0.77417862 0.083567273 -0.43542143 -384.35245 0 618400 -384.35245 -384.35245 -0.0027100444 0.01080092 -0.022943615 0.0040125625 -384.35245 0 618500 -384.35245 -384.35245 -3.8511448e-06 -0.0012998527 0.0021590528 -0.00087075352 -384.35245 0 618595 -384.35245 -384.35245 -1.0749553e-10 1.0186072e-08 -1.6469669e-08 5.9611101e-09 -384.35245 0 Loop time of 0.511137 on 1 procs for 506 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 = -384.351821697 -384.352452038 -384.352452038 Force two-norm initial, final = 0.275749 1.07994e-10 Force max component initial, final = 0.265916 2.60073e-11 Final line search alpha, max atom move = 1 2.60073e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43217 | 0.43217 | 0.43217 | 0.0 | 84.55 Neigh | 0.021898 | 0.021898 | 0.021898 | 0.0 | 4.28 Comm | 0.014596 | 0.014596 | 0.014596 | 0.0 | 2.86 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.09 Other | | 0.0419 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618595 -384.37986 -384.37986 -101.39396 18.028348 -31.270035 -290.94021 -384.37986 0 618600 -384.38047 -384.38047 -109.56758 -363.60521 64.409385 -29.506898 -384.38047 0 618700 -384.38097 -384.38097 0.071139669 -1.3425024 5.4383038 -3.8823824 -384.38097 0 618800 -384.38098 -384.38098 -0.39142797 -0.2393353 -0.30919546 -0.62575316 -384.38098 0 618900 -384.38098 -384.38098 -0.38313548 -0.32549183 -0.73339295 -0.09052165 -384.38098 0 619000 -384.38098 -384.38098 0.4366041 0.44139029 0.5310448 0.3373772 -384.38098 0 619100 -384.38098 -384.38098 -0.0036153993 -0.0092128265 -0.0067109337 0.0050775624 -384.38098 0 619200 -384.38098 -384.38098 -0.0017941874 -0.0024104308 9.4958187e-06 -0.0029816273 -384.38098 0 619300 -384.38098 -384.38098 -5.2446114e-08 -7.5643757e-06 7.9087216e-06 -5.0168425e-07 -384.38098 0 619400 -384.38098 -384.38098 2.1812382e-08 2.6657955e-08 3.1488572e-08 7.2906182e-09 -384.38098 0 619450 -384.38098 -384.38098 -7.5440991e-10 -3.0236427e-09 6.5543987e-10 1.0497308e-10 -384.38098 0 Loop time of 0.86728 on 1 procs for 855 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.379856855 -384.380979509 -384.380979509 Force two-norm initial, final = 0.363817 6.93847e-12 Force max component initial, final = 0.350878 3.64548e-12 Final line search alpha, max atom move = 1 3.64548e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74647 | 0.74647 | 0.74647 | 0.0 | 86.07 Neigh | 0.022553 | 0.022553 | 0.022553 | 0.0 | 2.60 Comm | 0.024137 | 0.024137 | 0.024137 | 0.0 | 2.78 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.10 Other | | 0.0731 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619450 -384.41518 -384.41518 -124.88832 20.881419 -37.172899 -358.37349 -384.41518 0 619500 -384.41685 -384.41685 1.4933484 -4.1811447 8.0976178 0.56357209 -384.41685 0 619600 -384.41691 -384.41691 0.4082921 0.42717478 0.38789938 0.40980214 -384.41691 0 619700 -384.41691 -384.41691 -0.18038569 -0.37683741 -0.33304697 0.16872731 -384.41691 0 619800 -384.41691 -384.41691 0.014121056 -0.017926229 0.046163691 0.014125708 -384.41691 0 619900 -384.41691 -384.41691 -0.0005078654 -0.012694615 0.0031622522 0.0080087665 -384.41691 0 620000 -384.41691 -384.41691 -0.0034004961 -0.0064565681 -0.0010027798 -0.0027421402 -384.41691 0 620100 -384.41691 -384.41691 -7.4924398e-06 3.9946462e-05 -3.7060549e-05 -2.5363232e-05 -384.41691 0 620157 -384.41691 -384.41691 1.1095304e-06 2.427232e-06 -1.4524769e-07 1.0466068e-06 -384.41691 0 Loop time of 0.711041 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 = energy tolerance Energy initial, next-to-last, final = -384.415180779 -384.416908602 -384.416908602 Force two-norm initial, final = 0.44797 4.14923e-08 Force max component initial, final = 0.432113 1.03857e-08 Final line search alpha, max atom move = 1 1.03857e-08 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60457 | 0.60457 | 0.60457 | 0.0 | 85.03 Neigh | 0.027507 | 0.027507 | 0.027507 | 0.0 | 3.87 Comm | 0.020149 | 0.020149 | 0.020149 | 0.0 | 2.83 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.09 Other | | 0.05803 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 68 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 : 620157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620157 -384.45741 -384.45741 -145.44754 23.522063 -41.026074 -418.83861 -384.45741 0 620200 -384.45969 -384.45969 14.567513 -4.8820791 -20.655312 69.23993 -384.45969 0 620300 -384.45981 -384.45981 0.2206723 1.1363508 -0.19742107 -0.27691281 -384.45981 0 620400 -384.45981 -384.45981 0.22647536 0.18885675 0.46432306 0.026246277 -384.45981 0 620500 -384.45981 -384.45981 0.20761558 0.200283 0.3046412 0.11792254 -384.45981 0 620600 -384.45981 -384.45981 0.1374216 0.06015077 -0.034752234 0.38686627 -384.45981 0 620700 -384.45981 -384.45981 0.0018519448 0.010442587 0.027689538 -0.032576291 -384.45981 0 620800 -384.45981 -384.45981 -0.00054589534 0.018718796 -0.013878494 -0.0064779879 -384.45981 0 620900 -384.45981 -384.45981 -1.497217e-05 -1.7493131e-05 -9.1961986e-06 -1.8227179e-05 -384.45981 0 621000 -384.45981 -384.45981 3.3749719e-08 -1.8203573e-07 1.7443267e-08 2.6584162e-07 -384.45981 0 621100 -384.45981 -384.45981 1.6451949e-09 2.456399e-09 2.140462e-09 3.3872377e-10 -384.45981 0 621108 -384.45981 -384.45981 3.0214412e-09 2.8044007e-09 2.8609921e-09 3.3989309e-09 -384.45981 0 Loop time of 0.910984 on 1 procs for 951 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.457414555 -384.459811396 -384.459811396 Force two-norm initial, final = 0.523349 6.52173e-12 Force max component initial, final = 0.50489 4.09771e-12 Final line search alpha, max atom move = 1 4.09771e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78179 | 0.78179 | 0.78179 | 0.0 | 85.82 Neigh | 0.028989 | 0.028989 | 0.028989 | 0.0 | 3.18 Comm | 0.025364 | 0.025364 | 0.025364 | 0.0 | 2.78 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.09 Other | | 0.07385 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621108 -384.50623 -384.50623 -163.5437 22.071378 -42.7354 -469.96708 -384.50623 0 621200 -384.50926 -384.50926 8.5881774 13.898179 5.2008526 6.6655006 -384.50926 0 621300 -384.50929 -384.50929 0.42585997 1.2456935 -0.43837886 0.47026523 -384.50929 0 621400 -384.50929 -384.50929 0.10334463 0.20616125 -0.069773798 0.17364642 -384.50929 0 621500 -384.50929 -384.50929 0.046118045 0.41282174 -0.091231238 -0.18323637 -384.50929 0 621600 -384.50929 -384.50929 -0.01533882 -0.0191713 -0.018982009 -0.0078631497 -384.50929 0 621700 -384.50929 -384.50929 9.6873248e-06 9.8707589e-07 1.3116429e-05 1.495847e-05 -384.50929 0 621800 -384.50929 -384.50929 -1.6688069e-07 2.8355424e-07 4.5944891e-06 -5.3786854e-06 -384.50929 0 621889 -384.50929 -384.50929 1.1716852e-08 1.3696168e-08 7.1536319e-09 1.4300758e-08 -384.50929 0 Loop time of 0.774046 on 1 procs for 781 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.506225157 -384.509293304 -384.509293304 Force two-norm initial, final = 0.586826 2.74502e-11 Force max component initial, final = 0.566358 1.72363e-11 Final line search alpha, max atom move = 1 1.72363e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65395 | 0.65395 | 0.65395 | 0.0 | 84.48 Neigh | 0.034533 | 0.034533 | 0.034533 | 0.0 | 4.46 Comm | 0.021947 | 0.021947 | 0.021947 | 0.0 | 2.84 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.09 Other | | 0.06276 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 79 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621889 -384.56071 -384.56071 -177.51745 16.279705 -41.273967 -507.5581 -384.56071 0 621900 -384.56333 -384.56333 -124.68767 -320.73217 27.890916 -81.221747 -384.56333 0 622000 -384.56434 -384.56434 -1.7151928 0.58700755 -4.9696961 -0.76288974 -384.56434 0 622100 -384.56435 -384.56435 0.45191921 0.068558664 0.98575224 0.30144673 -384.56435 0 622200 -384.56435 -384.56435 0.15500162 -0.058340477 0.37243004 0.1509153 -384.56435 0 622300 -384.56435 -384.56435 -0.13767261 -0.11139851 0.074271817 -0.37589113 -384.56435 0 622400 -384.56435 -384.56435 0.024240479 -0.019107596 0.040013547 0.051815486 -384.56435 0 622500 -384.56435 -384.56435 -0.0045493167 0.017897698 -0.033360313 0.0018146654 -384.56435 0 622600 -384.56435 -384.56435 -0.0070473973 0.058366912 -0.051642899 -0.027866204 -384.56435 0 622648 -384.56435 -384.56435 -0.03194689 -0.052980477 -0.00060076012 -0.042259432 -384.56435 0 Loop time of 0.763108 on 1 procs for 759 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.560710796 -384.564349767 -384.564349767 Force two-norm initial, final = 0.63321 8.17389e-05 Force max component initial, final = 0.611463 6.3792e-05 Final line search alpha, max atom move = 1 6.3792e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6421 | 0.6421 | 0.6421 | 0.0 | 84.14 Neigh | 0.036787 | 0.036787 | 0.036787 | 0.0 | 4.82 Comm | 0.021634 | 0.021634 | 0.021634 | 0.0 | 2.83 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.09 Other | | 0.06168 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622648 -384.61892 -384.61892 -184.30438 8.0592174 -35.05315 -525.91922 -384.61892 0 622700 -384.6234 -384.6234 -26.844045 7.6637074 -65.215633 -22.980209 -384.6234 0 622800 -384.62358 -384.62358 -4.283876 -10.947706 -5.2508927 3.3469701 -384.62358 0 622900 -384.62359 -384.62359 -2.4168114 -0.60552807 -4.8356078 -1.8092984 -384.62359 0 623000 -384.62359 -384.62359 -0.063066455 -0.18356763 0.34071276 -0.3463445 -384.62359 0 623100 -384.62359 -384.62359 0.010166797 -0.32252095 0.30086216 0.052159185 -384.62359 0 623154 -384.62359 -384.62359 0.021182523 0.012591521 0.017692943 0.033263105 -384.62359 0 Loop time of 0.548298 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 = -384.618921186 -384.623589228 -384.623589228 Force two-norm initial, final = 0.655548 5.00988e-05 Force max component initial, final = 0.63337 4.00672e-05 Final line search alpha, max atom move = 1 4.00672e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44148 | 0.44148 | 0.44148 | 0.0 | 80.52 Neigh | 0.046621 | 0.046621 | 0.046621 | 0.0 | 8.50 Comm | 0.016613 | 0.016613 | 0.016613 | 0.0 | 3.03 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.09 Other | | 0.04301 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623154 -384.67887 -384.67887 -182.49866 -4.7890939 -23.243664 -519.46323 -384.67887 0 623200 -384.68261 -384.68261 5.062937 37.915398 -6.5327697 -16.193817 -384.68261 0 623300 -384.6828 -384.6828 -0.12573784 1.5572461 -0.86721567 -1.0672439 -384.6828 0 623400 -384.68281 -384.68281 -0.40523974 -1.1110899 0.71937275 -0.82400208 -384.68281 0 623500 -384.68281 -384.68281 0.1187968 0.082536025 0.16031756 0.1135368 -384.68281 0 623600 -384.68281 -384.68281 -0.018077339 -0.017162939 -0.017031946 -0.020037132 -384.68281 0 623648 -384.68281 -384.68281 -0.00081553136 -0.00099678499 -0.00056812012 -0.00088168898 -384.68281 0 Loop time of 0.540124 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.67887335 -384.68280637 -384.68280637 Force two-norm initial, final = 0.647114 4.0726e-06 Force max component initial, final = 0.625383 1.19938e-06 Final line search alpha, max atom move = 1 1.19938e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42904 | 0.42904 | 0.42904 | 0.0 | 79.43 Neigh | 0.052171 | 0.052171 | 0.052171 | 0.0 | 9.66 Comm | 0.016657 | 0.016657 | 0.016657 | 0.0 | 3.08 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.09 Other | | 0.04166 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623648 -384.73543 -384.73543 -170.07174 -22.797504 -5.1140672 -482.30365 -384.73543 0 623700 -384.73872 -384.73872 -44.120608 -33.002999 -107.52863 8.1698078 -384.73872 0 623800 -384.73885 -384.73885 0.66716112 3.381849 3.4588284 -4.8391941 -384.73885 0 623900 -384.73886 -384.73886 1.1215703 1.200901 0.90263285 1.261177 -384.73886 0 624000 -384.73886 -384.73886 -0.8749468 -1.1763195 -0.56785046 -0.88067042 -384.73886 0 624100 -384.73886 -384.73886 -0.55227797 -0.75939063 -0.53261202 -0.36483128 -384.73886 0 624200 -384.73886 -384.73886 -0.00079918728 -0.018176888 -0.0075026104 0.023281936 -384.73886 0 624300 -384.73886 -384.73886 0.0062636211 0.0073422167 -0.01457629 0.026024937 -384.73886 0 624400 -384.73886 -384.73886 -0.004376744 -0.010236995 -0.0072847902 0.0043915529 -384.73886 0 624500 -384.73886 -384.73886 -7.5952775e-06 -3.3366282e-06 -1.1540859e-05 -7.9083457e-06 -384.73886 0 624518 -384.73886 -384.73886 -5.0838231e-08 -6.9850656e-08 -2.5509702e-08 -5.7154334e-08 -384.73886 0 Loop time of 0.910053 on 1 procs for 870 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.735426218 -384.738860494 -384.738860494 Force two-norm initial, final = 0.6013 5.61728e-10 Force max component initial, final = 0.580462 1.0435e-10 Final line search alpha, max atom move = 1 1.0435e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76341 | 0.76341 | 0.76341 | 0.0 | 83.89 Neigh | 0.044275 | 0.044275 | 0.044275 | 0.0 | 4.87 Comm | 0.026511 | 0.026511 | 0.026511 | 0.0 | 2.91 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.09 Other | | 0.07484 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624518 -384.78501 -384.78501 -146.59652 -45.595172 19.312291 -413.50668 -384.78501 0 624600 -384.78752 -384.78752 -5.1710208 2.2333885 -4.6536512 -13.0928 -384.78752 0 624700 -384.78754 -384.78754 -0.6146042 -0.090240599 -0.97064036 -0.78293165 -384.78754 0 624800 -384.78754 -384.78754 -0.14359097 0.35247898 -0.42954207 -0.35370982 -384.78754 0 624900 -384.78754 -384.78754 0.77846113 0.45251195 0.77236969 1.1105018 -384.78754 0 625000 -384.78754 -384.78754 0.14663151 0.26017616 0.31579657 -0.1360782 -384.78754 0 625100 -384.78754 -384.78754 -0.044497923 0.18249026 -0.030590954 -0.28539308 -384.78754 0 625200 -384.78754 -384.78754 0.021272767 0.031091243 0.12284593 -0.090118875 -384.78754 0 625300 -384.78754 -384.78754 -0.0008092296 0.0055687205 -0.010662719 0.0026663101 -384.78754 0 625400 -384.78754 -384.78754 -0.0014073648 -0.0018738928 -0.0011373051 -0.0012108966 -384.78754 0 625500 -384.78754 -384.78754 -1.2278313e-06 6.1031128e-06 -6.5391884e-06 -3.2474183e-06 -384.78754 0 625600 -384.78754 -384.78754 6.7374024e-08 1.6233299e-06 -1.3430738e-06 -7.8134095e-08 -384.78754 0 625700 -384.78754 -384.78754 2.0813326e-09 1.6334699e-08 -1.2814842e-09 -8.8092176e-09 -384.78754 0 625708 -384.78754 -384.78754 9.9582923e-09 2.9936038e-08 -1.5285094e-08 1.5223933e-08 -384.78754 0 Loop time of 1.16589 on 1 procs for 1190 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.785008854 -384.787544631 -384.787544631 Force two-norm initial, final = 0.518636 4.5891e-11 Force max component initial, final = 0.497524 3.60057e-11 Final line search alpha, max atom move = 1 3.60057e-11 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0039 | 1.0039 | 1.0039 | 0.0 | 86.11 Neigh | 0.032644 | 0.032644 | 0.032644 | 0.0 | 2.80 Comm | 0.032344 | 0.032344 | 0.032344 | 0.0 | 2.77 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.02 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.09 Other | | 0.09564 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625708 -384.82372 -384.82372 -114.10238 -76.97273 48.506462 -313.84088 -384.82372 0 625800 -384.82516 -384.82516 0.12839611 -0.89984174 -3.8699996 5.1550297 -384.82516 0 625900 -384.82518 -384.82518 0.25830898 -0.22804044 0.749031 0.2539364 -384.82518 0 626000 -384.82518 -384.82518 -0.26747696 -0.55629984 -0.21660997 -0.029521077 -384.82518 0 626100 -384.82518 -384.82518 -0.012595164 0.0046977693 -0.023718913 -0.018764348 -384.82518 0 626200 -384.82518 -384.82518 -0.0094420008 -0.018415925 0.0085574 -0.018467477 -384.82518 0 626300 -384.82518 -384.82518 -0.037819424 -0.021785746 -0.060800335 -0.03087219 -384.82518 0 626400 -384.82518 -384.82518 -0.0011270101 0.0010598778 -0.0018349508 -0.0026059573 -384.82518 0 626418 -384.82518 -384.82518 0.0028423279 0.0016265573 0.00038547165 0.0065149546 -384.82518 0 Loop time of 0.749289 on 1 procs for 710 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.823717951 -384.825183019 -384.825183019 Force two-norm initial, final = 0.40621 8.2453e-06 Force max component initial, final = 0.377522 7.83824e-06 Final line search alpha, max atom move = 1 7.83824e-06 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6291 | 0.6291 | 0.6291 | 0.0 | 83.96 Neigh | 0.036229 | 0.036229 | 0.036229 | 0.0 | 4.84 Comm | 0.021363 | 0.021363 | 0.021363 | 0.0 | 2.85 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.09 Other | | 0.06177 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626418 -384.84682 -384.84682 -67.729963 -98.513901 80.06053 -184.73652 -384.84682 0 626500 -384.84769 -384.84769 2.6093881 0.26244497 4.5879249 2.9777945 -384.84769 0 626600 -384.8477 -384.8477 0.96605131 0.50630676 2.1737031 0.21814407 -384.8477 0 626700 -384.8477 -384.8477 0.69114631 -0.36977837 -0.071032641 2.51425 -384.8477 0 626800 -384.8477 -384.8477 0.028377015 0.044405549 0.099213268 -0.058487772 -384.8477 0 626900 -384.8477 -384.8477 0.012732401 0.011852734 0.010973853 0.015370616 -384.8477 0 627000 -384.8477 -384.8477 0.00028299394 0.00013186018 0.00015212272 0.00056499891 -384.8477 0 627100 -384.8477 -384.8477 0.00027338807 0.00017444826 0.00042202874 0.00022368722 -384.8477 0 627182 -384.8477 -384.8477 -1.5409824e-07 -2.0720756e-07 -1.3231421e-07 -1.2277295e-07 -384.8477 0 Loop time of 0.791568 on 1 procs for 764 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.846816934 -384.847700816 -384.847700816 Force two-norm initial, final = 0.276684 3.84013e-10 Force max component initial, final = 0.222184 2.4921e-10 Final line search alpha, max atom move = 1 2.4921e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67941 | 0.67941 | 0.67941 | 0.0 | 85.83 Neigh | 0.022326 | 0.022326 | 0.022326 | 0.0 | 2.82 Comm | 0.02211 | 0.02211 | 0.02211 | 0.0 | 2.79 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.10 Other | | 0.0668 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627182 -384.85413 -384.85413 -21.046925 -119.18484 108.67277 -52.628708 -384.85413 0 627200 -384.85421 -384.85421 -3.7348171 -5.2249697 -2.4992789 -3.4802027 -384.85421 0 627300 -384.85422 -384.85422 -0.37976986 -0.90602476 -0.59863657 0.36535173 -384.85422 0 627400 -384.85422 -384.85422 -0.61870246 0.054270625 -0.0062975166 -1.9040805 -384.85422 0 627500 -384.85422 -384.85422 -0.10061503 -0.1768228 -0.23511506 0.11009276 -384.85422 0 627600 -384.85422 -384.85422 0.039432518 0.11285796 -0.011367989 0.016807583 -384.85422 0 627663 -384.85422 -384.85422 -0.017187649 -0.021736993 -0.028805905 -0.0010200494 -384.85422 0 Loop time of 0.46115 on 1 procs for 481 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.854128544 -384.854218232 -384.854218232 Force two-norm initial, final = 0.205145 6.27872e-05 Force max component initial, final = 0.14333 3.46326e-05 Final line search alpha, max atom move = 1 3.46326e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40445 | 0.40445 | 0.40445 | 0.0 | 87.71 Neigh | 0.0049906 | 0.0049906 | 0.0049906 | 0.0 | 1.08 Comm | 0.012281 | 0.012281 | 0.012281 | 0.0 | 2.66 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.11 Other | | 0.03883 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627663 -384.84593 -384.84593 24.390699 -129.75818 133.65689 69.273385 -384.84593 0 627700 -384.84605 -384.84605 7.3262098 7.9237377 5.1790447 8.8758471 -384.84605 0 627800 -384.84606 -384.84606 -0.79072937 -0.93433021 -1.452613 0.014755144 -384.84606 0 627900 -384.84606 -384.84606 -0.33072355 -0.42557788 0.15112256 -0.71771533 -384.84606 0 628000 -384.84606 -384.84606 -0.087566456 -0.077642929 -0.171325 -0.013731435 -384.84606 0 628100 -384.84606 -384.84606 0.00078859437 -0.0055030835 0.0051184893 0.0027503773 -384.84606 0 628200 -384.84606 -384.84606 -1.9830036e-05 0.00014256 3.5612142e-05 -0.00023766225 -384.84606 0 628300 -384.84606 -384.84606 -4.9366764e-08 -1.1947645e-06 -2.4167972e-06 3.4634613e-06 -384.84606 0 628400 -384.84606 -384.84606 6.5924719e-08 5.7498472e-08 5.5828069e-08 8.4447617e-08 -384.84606 0 628432 -384.84606 -384.84606 2.5945042e-09 3.1889478e-09 4.9735476e-10 4.0972102e-09 -384.84606 0 Loop time of 0.740582 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 = -384.845933236 -384.846057662 -384.846057662 Force two-norm initial, final = 0.240349 6.5265e-12 Force max component initial, final = 0.160729 4.9269e-12 Final line search alpha, max atom move = 1 4.9269e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65143 | 0.65143 | 0.65143 | 0.0 | 87.96 Neigh | 0.0058129 | 0.0058129 | 0.0058129 | 0.0 | 0.78 Comm | 0.020117 | 0.020117 | 0.020117 | 0.0 | 2.72 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.03 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.09 Other | | 0.06235 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 628432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628432 -384.82687 -384.82687 57.976348 -132.32576 142.58571 163.66909 -384.82687 0 628500 -384.82728 -384.82728 -3.5682749 -4.7527827 -2.2244611 -3.7275809 -384.82728 0 628600 -384.8273 -384.8273 -0.014481294 -0.40750699 0.27420234 0.089860772 -384.8273 0 628700 -384.8273 -384.8273 -0.15969912 -0.41132826 -0.063981981 -0.0037871239 -384.8273 0 628800 -384.8273 -384.8273 0.20147636 0.18632416 0.29702201 0.1210829 -384.8273 0 628900 -384.8273 -384.8273 -0.0033124752 -0.0043378579 -0.0026673697 -0.002932198 -384.8273 0 629000 -384.8273 -384.8273 -0.016999842 -0.018435285 -0.019218964 -0.013345279 -384.8273 0 629100 -384.8273 -384.8273 -0.00016934904 -0.00012118847 -5.5517197e-05 -0.00033134146 -384.8273 0 629200 -384.8273 -384.8273 -6.3737075e-09 -4.9094269e-08 -2.6722965e-08 5.6696111e-08 -384.8273 0 629284 -384.8273 -384.8273 -1.3013311e-10 -3.8875745e-10 -9.9478946e-10 9.9314759e-10 -384.8273 0 Loop time of 0.82307 on 1 procs for 852 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.826870037 -384.827297503 -384.827297503 Force two-norm initial, final = 0.310623 7.35067e-12 Force max component initial, final = 0.196827 1.59983e-12 Final line search alpha, max atom move = 1 1.59983e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71362 | 0.71362 | 0.71362 | 0.0 | 86.70 Neigh | 0.018563 | 0.018563 | 0.018563 | 0.0 | 2.26 Comm | 0.022652 | 0.022652 | 0.022652 | 0.0 | 2.75 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.10 Other | | 0.06726 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629284 -384.80078 -384.80078 81.898484 -126.27519 144.55632 227.41432 -384.80078 0 629300 -384.80141 -384.80141 34.12778 40.679462 34.626727 27.077151 -384.80141 0 629400 -384.80152 -384.80152 -0.14488247 0.16942427 -0.36337918 -0.24069251 -384.80152 0 629500 -384.80152 -384.80152 -0.068884893 0.0056863759 0.34062213 -0.55296318 -384.80152 0 629600 -384.80152 -384.80152 -0.12315927 -0.58773084 -0.2103266 0.42857965 -384.80152 0 629700 -384.80152 -384.80152 0.035052711 0.080687493 0.030265351 -0.0057947122 -384.80152 0 629800 -384.80152 -384.80152 0.022607205 0.0061750253 -0.083595133 0.14524172 -384.80152 0 629900 -384.80152 -384.80152 -0.0028639296 0.02396744 -0.015084845 -0.017474384 -384.80152 0 630000 -384.80152 -384.80152 -0.0001294149 0.0043675932 -0.013278221 0.0085223827 -384.80152 0 630100 -384.80152 -384.80152 -5.4373286e-05 -0.00015655755 0.00017324066 -0.00017980298 -384.80152 0 630200 -384.80152 -384.80152 -5.1816328e-06 -1.3158603e-05 2.8391417e-06 -5.2254372e-06 -384.80152 0 630300 -384.80152 -384.80152 1.2686471e-08 5.1837485e-08 3.1140915e-08 -4.4918987e-08 -384.80152 0 630400 -384.80152 -384.80152 -1.8419933e-08 7.5278524e-09 -3.0874391e-08 -3.191326e-08 -384.80152 0 630461 -384.80152 -384.80152 2.4884868e-09 2.469192e-09 2.7979717e-09 2.1982965e-09 -384.80152 0 Loop time of 1.18303 on 1 procs for 1177 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.800776519 -384.801520487 -384.801520487 Force two-norm initial, final = 0.365563 5.62721e-12 Force max component initial, final = 0.273509 3.36486e-12 Final line search alpha, max atom move = 1 3.36486e-12 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0251 | 1.0251 | 1.0251 | 0.0 | 86.65 Neigh | 0.024722 | 0.024722 | 0.024722 | 0.0 | 2.09 Comm | 0.03249 | 0.03249 | 0.03249 | 0.0 | 2.75 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.02 Modify | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 0.10 Other | | 0.09937 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630461 -384.77259 -384.77259 90.461755 -114.67417 134.4292 251.63023 -384.77259 0 630500 -384.77342 -384.77342 -5.0150886 9.7439899 9.5512552 -34.340511 -384.77342 0 630600 -384.77347 -384.77347 -0.5591114 -1.0660175 -0.23612984 -0.37518688 -384.77347 0 630700 -384.77347 -384.77347 -0.15132536 -0.15309742 -0.06004525 -0.24083342 -384.77347 0 630800 -384.77347 -384.77347 -0.14176351 -0.13059653 -0.25003887 -0.044655141 -384.77347 0 630900 -384.77347 -384.77347 0.015203987 0.058031081 0.079055724 -0.091474846 -384.77347 0 631000 -384.77347 -384.77347 0.0038602289 0.011028917 -0.0056499076 0.0062016773 -384.77347 0 631100 -384.77347 -384.77347 0.0011657724 0.00069660766 0.0016253796 0.0011753299 -384.77347 0 631163 -384.77347 -384.77347 -7.5814243e-05 -7.5768013e-05 -8.1780152e-05 -6.9894563e-05 -384.77347 0 Loop time of 0.700773 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 = -384.772590861 -384.773471128 -384.773471128 Force two-norm initial, final = 0.378786 1.93724e-07 Force max component initial, final = 0.302667 9.83658e-08 Final line search alpha, max atom move = 1 9.83658e-08 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5986 | 0.5986 | 0.5986 | 0.0 | 85.42 Neigh | 0.024402 | 0.024402 | 0.024402 | 0.0 | 3.48 Comm | 0.019527 | 0.019527 | 0.019527 | 0.0 | 2.79 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.09 Other | | 0.05746 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631163 -384.746 -384.746 86.769617 -98.156604 116.74373 241.72172 -384.746 0 631200 -384.74676 -384.74676 -2.0686995 -9.1953906 6.6042855 -3.6149935 -384.74676 0 631300 -384.74681 -384.74681 -0.43757712 -0.81975559 0.018451608 -0.51142737 -384.74681 0 631400 -384.74681 -384.74681 -0.31492735 -0.4106715 -0.40417145 -0.12993909 -384.74681 0 631500 -384.74681 -384.74681 -0.15776807 0.084831201 -0.10153689 -0.45659851 -384.74681 0 631600 -384.74681 -384.74681 0.026812566 -0.030614444 0.081113185 0.029938956 -384.74681 0 631700 -384.74681 -384.74681 0.0034614834 -0.0012601308 0.0034126643 0.0082319167 -384.74681 0 631750 -384.74681 -384.74681 0.00040659176 -0.00030191682 0.00039872371 0.0011229684 -384.74681 0 Loop time of 0.603423 on 1 procs for 587 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.746001342 -384.74681183 -384.74681183 Force two-norm initial, final = 0.352816 4.09314e-06 Force max component initial, final = 0.290786 1.35075e-06 Final line search alpha, max atom move = 1 1.35075e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51498 | 0.51498 | 0.51498 | 0.0 | 85.34 Neigh | 0.020193 | 0.020193 | 0.020193 | 0.0 | 3.35 Comm | 0.017004 | 0.017004 | 0.017004 | 0.0 | 2.82 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.10 Other | | 0.05053 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631750 -384.72294 -384.72294 76.497418 -78.17629 95.64487 212.02367 -384.72294 0 631800 -384.72354 -384.72354 -1.2287779 0.059300485 -0.53794928 -3.2076849 -384.72354 0 631900 -384.72356 -384.72356 -0.36549921 -0.29516505 -0.36210963 -0.43922295 -384.72356 0 632000 -384.72356 -384.72356 -0.50086738 -0.35203313 -0.43006664 -0.72050237 -384.72356 0 632100 -384.72356 -384.72356 -0.01381368 -0.10061284 -0.044193332 0.10336513 -384.72356 0 632200 -384.72356 -384.72356 0.038417873 0.02912939 0.050902266 0.035221964 -384.72356 0 632300 -384.72356 -384.72356 -0.0021084559 -0.0025826731 -0.0065506137 0.002807919 -384.72356 0 632400 -384.72356 -384.72356 -0.00015434495 0.0019715203 -0.00056797616 -0.001866579 -384.72356 0 632500 -384.72356 -384.72356 -6.3898568e-06 -1.4345739e-05 6.3044834e-05 -6.7868665e-05 -384.72356 0 632600 -384.72356 -384.72356 -7.3494832e-08 -6.0167102e-08 -5.1236704e-08 -1.0908069e-07 -384.72356 0 632700 -384.72356 -384.72356 2.8008722e-10 -1.9677195e-09 -1.1415309e-10 2.9221342e-09 -384.72356 0 632772 -384.72356 -384.72356 -1.0705086e-10 2.3934735e-09 1.0296337e-09 -3.7442598e-09 -384.72356 0 Loop time of 0.946867 on 1 procs for 1022 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.722941274 -384.72355947 -384.72355947 Force two-norm initial, final = 0.303189 5.90541e-12 Force max component initial, final = 0.255093 4.50441e-12 Final line search alpha, max atom move = 1 4.50441e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82474 | 0.82474 | 0.82474 | 0.0 | 87.10 Neigh | 0.018694 | 0.018694 | 0.018694 | 0.0 | 1.97 Comm | 0.02572 | 0.02572 | 0.02572 | 0.0 | 2.72 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.10 Other | | 0.07657 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 47 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 : 632772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632772 -384.70478 -384.70478 61.226149 -55.50021 71.897802 167.28086 -384.70478 0 632800 -384.70513 -384.70513 9.6756636 13.984779 14.593179 0.44903273 -384.70513 0 632900 -384.70516 -384.70516 -0.096643272 -0.0690839 -0.06214952 -0.1586964 -384.70516 0 633000 -384.70516 -384.70516 -0.42461814 -0.40015172 -0.10215894 -0.77154377 -384.70516 0 633100 -384.70516 -384.70516 -0.06570495 -0.21859697 -0.059122448 0.080604569 -384.70516 0 633200 -384.70516 -384.70516 0.0045762302 0.016137128 0.011284193 -0.01369263 -384.70516 0 633300 -384.70516 -384.70516 0.0015004178 0.0012677437 0.0023246815 0.00090882835 -384.70516 0 633400 -384.70516 -384.70516 -4.570218e-06 -6.5481272e-06 -4.9534901e-06 -2.2090367e-06 -384.70516 0 633465 -384.70516 -384.70516 4.093165e-09 3.7513433e-09 6.0272178e-09 2.5009338e-09 -384.70516 0 Loop time of 0.689864 on 1 procs for 693 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.704781137 -384.705161461 -384.705161461 Force two-norm initial, final = 0.235283 9.6413e-12 Force max component initial, final = 0.201284 7.2527e-12 Final line search alpha, max atom move = 1 7.2527e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59687 | 0.59687 | 0.59687 | 0.0 | 86.52 Neigh | 0.014574 | 0.014574 | 0.014574 | 0.0 | 2.11 Comm | 0.018921 | 0.018921 | 0.018921 | 0.0 | 2.74 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.10 Other | | 0.05868 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633465 -384.69262 -384.69262 41.674856 -31.912519 47.161785 109.7753 -384.69262 0 633500 -384.69278 -384.69278 -0.70466191 -1.0521628 -0.32655808 -0.7352648 -384.69278 0 633600 -384.69279 -384.69279 -1.6989497 -1.7535459 -2.0908138 -1.2524895 -384.69279 0 633700 -384.69279 -384.69279 -1.0557157 -0.82770032 -0.80469958 -1.5347471 -384.69279 0 633800 -384.69279 -384.69279 -0.78443074 -1.1847892 -0.47923237 -0.68927068 -384.69279 0 633900 -384.69279 -384.69279 -0.012685912 -0.16355877 -0.069436738 0.19493778 -384.69279 0 634000 -384.69279 -384.69279 0.0052716095 0.0119146 0.0045173986 -0.00061716992 -384.69279 0 634100 -384.69279 -384.69279 -0.00052559418 -0.00089559696 -0.0007354645 5.4278904e-05 -384.69279 0 634200 -384.69279 -384.69279 -8.1107504e-07 2.1028143e-07 -1.772328e-06 -8.7117857e-07 -384.69279 0 634232 -384.69279 -384.69279 -3.0820236e-08 -3.6893325e-08 -3.0956034e-08 -2.461135e-08 -384.69279 0 Loop time of 0.734497 on 1 procs for 767 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.692621536 -384.69278855 -384.69278855 Force two-norm initial, final = 0.152992 7.33814e-11 Force max component initial, final = 0.132102 4.44027e-11 Final line search alpha, max atom move = 1 4.44027e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63737 | 0.63737 | 0.63737 | 0.0 | 86.78 Neigh | 0.014027 | 0.014027 | 0.014027 | 0.0 | 1.91 Comm | 0.020365 | 0.020365 | 0.020365 | 0.0 | 2.77 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.10 Other | | 0.06187 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 634232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634232 -384.68804 -384.68804 15.831628 -14.125715 18.287995 43.332603 -384.68804 0 634300 -384.68807 -384.68807 -3.9781161 -3.918626 -0.84427847 -7.1714437 -384.68807 0 634400 -384.68807 -384.68807 -0.021634969 0.038031123 0.023345477 -0.12628151 -384.68807 0 634500 -384.68807 -384.68807 0.0067818175 0.0061958147 0.011853496 0.0022961422 -384.68807 0 634600 -384.68807 -384.68807 -1.1400727e-07 -1.8559952e-06 -1.1761688e-06 2.6901422e-06 -384.68807 0 634651 -384.68807 -384.68807 -2.2858882e-08 -8.1491353e-09 -1.5897615e-08 -4.4529896e-08 -384.68807 0 Loop time of 0.404656 on 1 procs for 419 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.688035154 -384.68806597 -384.68806597 Force two-norm initial, final = 0.0610487 7.01486e-11 Force max component initial, final = 0.052149 5.3589e-11 Final line search alpha, max atom move = 1 5.3589e-11 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35208 | 0.35208 | 0.35208 | 0.0 | 87.01 Neigh | 0.0065231 | 0.0065231 | 0.0065231 | 0.0 | 1.61 Comm | 0.011218 | 0.011218 | 0.011218 | 0.0 | 2.77 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.11 Other | | 0.03425 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634651 -384.69048 -384.69048 -7.6996466 7.0964711 -8.3467853 -21.848626 -384.69048 0 634700 -384.69049 -384.69049 -0.12430401 -0.8721939 -0.1641101 0.66339197 -384.69049 0 634800 -384.69049 -384.69049 -0.3007141 -0.25565412 -0.15376549 -0.4927227 -384.69049 0 634900 -384.69049 -384.69049 -0.097179155 0.10216332 -0.24529281 -0.14840798 -384.69049 0 635000 -384.69049 -384.69049 0.0034800423 -0.063725654 -0.15572748 0.22989326 -384.69049 0 635100 -384.69049 -384.69049 -0.0023274339 -0.0095707604 0.0017704222 0.00081803629 -384.69049 0 635200 -384.69049 -384.69049 -4.3815677e-06 -4.0462177e-06 -4.120358e-06 -4.9781274e-06 -384.69049 0 635205 -384.69049 -384.69049 1.1317162e-06 6.8850235e-06 1.0234397e-05 -1.3724272e-05 -384.69049 0 Loop time of 0.534201 on 1 procs for 554 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.690479181 -384.690490048 -384.690490048 Force two-norm initial, final = 0.0307392 2.24101e-08 Force max component initial, final = 0.0262946 1.65172e-08 Final line search alpha, max atom move = 1 1.65172e-08 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47205 | 0.47205 | 0.47205 | 0.0 | 88.37 Neigh | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.14 Comm | 0.014442 | 0.014442 | 0.014442 | 0.0 | 2.70 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.10 Other | | 0.04628 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635205 -384.70003 -384.70003 -31.235007 26.772676 -35.200424 -85.277275 -384.70003 0 635300 -384.70013 -384.70013 -1.8476363 -1.2767144 -3.6690065 -0.59718806 -384.70013 0 635400 -384.70013 -384.70013 -0.038778869 -0.061322811 -0.063892843 0.0088790478 -384.70013 0 635500 -384.70013 -384.70013 -0.013928517 0.03738934 0.10828328 -0.18745817 -384.70013 0 635600 -384.70013 -384.70013 0.0018403484 -0.0045578806 -0.0019680837 0.01204701 -384.70013 0 635700 -384.70013 -384.70013 -4.0838875e-06 8.4693151e-05 -1.3943418e-05 -8.3001395e-05 -384.70013 0 635800 -384.70013 -384.70013 -2.5220019e-08 -3.2492722e-09 -6.5406713e-10 -7.1756717e-08 -384.70013 0 635900 -384.70013 -384.70013 -1.1744666e-09 -2.0527041e-09 2.3882614e-09 -3.8589571e-09 -384.70013 0 635912 -384.70013 -384.70013 -3.0985753e-09 -2.0324362e-09 -2.7793155e-09 -4.4839742e-09 -384.70013 0 Loop time of 0.684828 on 1 procs for 707 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.700028178 -384.700132927 -384.700132927 Force two-norm initial, final = 0.11887 7.58891e-12 Force max component initial, final = 0.102629 5.39654e-12 Final line search alpha, max atom move = 1 5.39654e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59725 | 0.59725 | 0.59725 | 0.0 | 87.21 Neigh | 0.0096447 | 0.0096447 | 0.0096447 | 0.0 | 1.41 Comm | 0.018926 | 0.018926 | 0.018926 | 0.0 | 2.76 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.10 Other | | 0.05822 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635912 -384.71609 -384.71609 -52.096347 46.893505 -60.374449 -142.8081 -384.71609 0 636000 -384.71637 -384.71637 -0.5895473 0.28719455 2.9570919 -5.0129284 -384.71637 0 636100 -384.71638 -384.71638 -0.048924227 -0.36680279 0.22532786 -0.005297754 -384.71638 0 636200 -384.71638 -384.71638 0.011290204 0.068552874 0.22855034 -0.2632326 -384.71638 0 636300 -384.71638 -384.71638 -0.0014784446 -0.0079949539 0.00039097039 0.0031686498 -384.71638 0 636400 -384.71638 -384.71638 0.020842724 0.023233503 0.020258741 0.019035928 -384.71638 0 636500 -384.71638 -384.71638 0.00037027142 0.00087011128 -0.00060064318 0.00084134616 -384.71638 0 636600 -384.71638 -384.71638 4.3399777e-05 5.247782e-05 4.3106946e-05 3.4614565e-05 -384.71638 0 636615 -384.71638 -384.71638 -0.00013898661 -0.00019271121 -0.00010990664 -0.00011434197 -384.71638 0 Loop time of 0.714882 on 1 procs for 703 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.716087309 -384.716377322 -384.716377322 Force two-norm initial, final = 0.200255 3.11154e-07 Force max component initial, final = 0.171857 2.31869e-07 Final line search alpha, max atom move = 1 2.31869e-07 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61199 | 0.61199 | 0.61199 | 0.0 | 85.61 Neigh | 0.020632 | 0.020632 | 0.020632 | 0.0 | 2.89 Comm | 0.02037 | 0.02037 | 0.02037 | 0.0 | 2.85 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.10 Other | | 0.06104 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636615 -384.73756 -384.73756 -68.531254 67.626365 -82.909257 -190.31087 -384.73756 0 636700 -384.73808 -384.73808 0.92949966 1.3021067 0.45304597 1.0333463 -384.73808 0 636800 -384.73808 -384.73808 -0.75611137 -1.5057278 -0.38933395 -0.37327235 -384.73808 0 636900 -384.73808 -384.73808 -0.5707264 -0.021831837 -0.70040691 -0.98994046 -384.73808 0 637000 -384.73808 -384.73808 0.064572565 0.077951815 0.04860543 0.067160449 -384.73808 0 637100 -384.73808 -384.73808 -0.0021746319 0.00045624886 -0.011785638 0.0048054932 -384.73808 0 637200 -384.73808 -384.73808 0.00023744503 0.0010440137 -0.00014588207 -0.00018579658 -384.73808 0 637286 -384.73808 -384.73808 3.1695262e-05 0.00018607939 4.9451445e-06 -9.5938744e-05 -384.73808 0 Loop time of 0.654657 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 = -384.737564294 -384.738084769 -384.738084769 Force two-norm initial, final = 0.269755 2.86501e-07 Force max component initial, final = 0.229004 2.23854e-07 Final line search alpha, max atom move = 1 2.23854e-07 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55941 | 0.55941 | 0.55941 | 0.0 | 85.45 Neigh | 0.02056 | 0.02056 | 0.02056 | 0.0 | 3.14 Comm | 0.018741 | 0.018741 | 0.018741 | 0.0 | 2.86 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.10 Other | | 0.05521 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637286 -384.76317 -384.76317 -80.285487 86.274224 -103.49405 -223.63664 -384.76317 0 637300 -384.76374 -384.76374 1.7144223 -73.727514 25.3136 53.557181 -384.76374 0 637400 -384.7639 -384.7639 -29.236621 -25.453219 -34.547481 -27.709163 -384.7639 0 637500 -384.7639 -384.7639 -0.31521953 -0.53820153 -0.22315111 -0.18430594 -384.7639 0 637598 -384.7639 -384.7639 -0.05078579 -0.025289157 -0.071460801 -0.055607412 -384.7639 0 Loop time of 0.331535 on 1 procs for 312 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 = -384.763169069 -384.763899377 -384.763899377 Force two-norm initial, final = 0.322356 0.000141359 Force max component initial, final = 0.269077 8.59782e-05 Final line search alpha, max atom move = 1 8.59782e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27187 | 0.27187 | 0.27187 | 0.0 | 82.00 Neigh | 0.021889 | 0.021889 | 0.021889 | 0.0 | 6.60 Comm | 0.010061 | 0.010061 | 0.010061 | 0.0 | 3.03 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.09 Other | | 0.02734 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637598 -384.79042 -384.79042 -83.536438 104.96418 -120.31035 -235.26315 -384.79042 0 637600 -384.7905 -384.7905 -25.559222 -33.738755 -43.03838 0.099469556 -384.7905 0 637700 -384.79125 -384.79125 -0.39955656 0.052085231 -1.5648238 0.31406885 -384.79125 0 637800 -384.79125 -384.79125 0.19339014 0.19351863 0.16026423 0.22638757 -384.79125 0 637900 -384.79125 -384.79125 -0.00077049972 0.010441726 0.0025542215 -0.015307447 -384.79125 0 638000 -384.79125 -384.79125 -0.0019589866 -5.4156982e-05 0.0030635301 -0.0088863329 -384.79125 0 638100 -384.79125 -384.79125 -0.00025930683 -2.6891739e-05 -0.00046883288 -0.00028219588 -384.79125 0 638200 -384.79125 -384.79125 -2.2040375e-08 -3.3857372e-07 1.9762439e-07 7.4828204e-08 -384.79125 0 638300 -384.79125 -384.79125 3.7992192e-08 5.1762887e-08 2.5402155e-08 3.6811534e-08 -384.79125 0 638349 -384.79125 -384.79125 -3.2669282e-08 2.9993256e-09 -3.8311406e-08 -6.2695768e-08 -384.79125 0 Loop time of 0.733401 on 1 procs for 751 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790422914 -384.791254869 -384.791254869 Force two-norm initial, final = 0.350619 8.88912e-11 Force max component initial, final = 0.283031 7.54348e-11 Final line search alpha, max atom move = 1 7.54348e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63073 | 0.63073 | 0.63073 | 0.0 | 86.00 Neigh | 0.019181 | 0.019181 | 0.019181 | 0.0 | 2.62 Comm | 0.020452 | 0.020452 | 0.020452 | 0.0 | 2.79 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.10 Other | | 0.06218 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 45 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 : 638349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638349 -384.8163 -384.8163 -77.2817 119.4663 -128.8629 -222.4485 -384.8163 0 638400 -384.81738 -384.81738 10.166104 27.762518 1.2390807 1.4967115 -384.81738 0 638500 -384.8174 -384.8174 0.4172797 0.08393341 0.39906956 0.76883614 -384.8174 0 638600 -384.8174 -384.8174 0.24628257 0.087362613 0.57971318 0.071771912 -384.8174 0 638700 -384.8174 -384.8174 0.3707912 0.40062027 0.34219579 0.36955755 -384.8174 0 638800 -384.8174 -384.8174 0.012392286 0.012223682 0.015443515 0.0095096608 -384.8174 0 638900 -384.8174 -384.8174 0.048640615 0.046933289 0.048796328 0.050192227 -384.8174 0 639000 -384.8174 -384.8174 0.00075760324 0.00067508604 0.00083010316 0.00076762052 -384.8174 0 639100 -384.8174 -384.8174 -1.6391219e-05 -1.561276e-05 -1.5167488e-05 -1.839341e-05 -384.8174 0 639169 -384.8174 -384.8174 1.8032476e-07 2.1753858e-07 1.6749088e-07 1.5594481e-07 -384.8174 0 Loop time of 0.804743 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.816297126 -384.817404776 -384.817404776 Force two-norm initial, final = 0.348802 3.80186e-10 Force max component initial, final = 0.26758 2.61567e-10 Final line search alpha, max atom move = 1 2.61567e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68329 | 0.68329 | 0.68329 | 0.0 | 84.91 Neigh | 0.029898 | 0.029898 | 0.029898 | 0.0 | 3.72 Comm | 0.023098 | 0.023098 | 0.023098 | 0.0 | 2.87 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.09 Other | | 0.06753 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639169 -384.83865 -384.83865 -65.293215 123.88636 -137.90706 -181.85895 -384.83865 0 639200 -384.83948 -384.83948 -6.7162685 -35.641027 -3.4903395 18.982561 -384.83948 0 639300 -384.83953 -384.83953 -0.024380522 -0.12130784 0.050792522 -0.0026262436 -384.83953 0 639400 -384.83953 -384.83953 0.0010535814 0.0038786468 -0.011760437 0.011042534 -384.83953 0 639500 -384.83953 -384.83953 0.00020678363 2.6977234e-05 0.00074249465 -0.000149121 -384.83953 0 639600 -384.83953 -384.83953 -4.4111744e-08 -4.773868e-08 -3.7515943e-08 -4.7080608e-08 -384.83953 0 639649 -384.83953 -384.83953 1.1198517e-09 -1.0140667e-10 -1.2118547e-09 4.6728164e-09 -384.83953 0 Loop time of 0.483365 on 1 procs for 480 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 = -384.83865166 -384.839526374 -384.839526374 Force two-norm initial, final = 0.318112 8.62692e-12 Force max component initial, final = 0.21873 5.62081e-12 Final line search alpha, max atom move = 1 5.62081e-12 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40783 | 0.40783 | 0.40783 | 0.0 | 84.37 Neigh | 0.019406 | 0.019406 | 0.019406 | 0.0 | 4.01 Comm | 0.014179 | 0.014179 | 0.014179 | 0.0 | 2.93 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.10 Other | | 0.04139 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639649 -384.85127 -384.85127 -34.813365 128.57368 -131.75199 -101.26178 -384.85127 0 639700 -384.85147 -384.85147 -2.6298017 -7.248632 -1.3791164 0.73834341 -384.85147 0 639800 -384.85148 -384.85148 -0.2401429 -0.80872318 -0.670625 0.75891948 -384.85148 0 639900 -384.85148 -384.85148 -0.14583696 -0.16284227 -0.17938077 -0.09528783 -384.85148 0 640000 -384.85148 -384.85148 0.030070205 0.090055177 -0.03998836 0.040143797 -384.85148 0 640100 -384.85148 -384.85148 -4.2329732e-05 -0.00062201708 -0.00042697128 0.00092199917 -384.85148 0 640200 -384.85148 -384.85148 -1.1116816e-06 -1.0554446e-06 -1.1823993e-06 -1.0972008e-06 -384.85148 0 640226 -384.85148 -384.85148 1.0638436e-08 -6.5037128e-08 1.2107643e-07 -2.4123994e-08 -384.85148 0 Loop time of 0.542198 on 1 procs for 577 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.851274989 -384.851482988 -384.851482988 Force two-norm initial, final = 0.255143 2.20551e-10 Force max component initial, final = 0.158449 1.45637e-10 Final line search alpha, max atom move = 1 1.45637e-10 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46638 | 0.46638 | 0.46638 | 0.0 | 86.02 Neigh | 0.014468 | 0.014468 | 0.014468 | 0.0 | 2.67 Comm | 0.015293 | 0.015293 | 0.015293 | 0.0 | 2.82 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.09 Other | | 0.04544 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 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 : 640226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640226 -384.85092 -384.85092 2.3386115 120.25479 -118.91655 5.6775941 -384.85092 0 640230 -384.85095 -384.85095 -0.0061294518 -5.0673918 2.7518311 2.2971724 -384.85095 0 Loop time of 0.017849 on 1 procs for 4 steps with 116 atoms 112.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.850919964 -384.850954533 -384.850954533 Force two-norm initial, final = 0.203845 0.0135961 Force max component initial, final = 0.144615 0.00609244 Final line search alpha, max atom move = 3.05176e-05 1.85927e-07 Iterations, force evaluations = 4 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015258 | 0.015258 | 0.015258 | 0.0 | 85.48 Neigh | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 4.18 Comm | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.11 Other | | 0.001311 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640230 -384.83349 -384.83349 54.666761 106.5077 -89.804408 147.29699 -384.83349 0 640300 -384.83388 -384.83388 -3.1508889 -4.4622508 3.2327303 -8.2231462 -384.83388 0 640400 -384.83389 -384.83389 -1.267239 -1.374167 -0.86631816 -1.5612318 -384.83389 0 640500 -384.83389 -384.83389 -0.86186655 -1.1549346 -0.91052279 -0.52014229 -384.83389 0 640600 -384.83389 -384.83389 -1.8572222 -1.3044414 -2.1361043 -2.1311207 -384.83389 0 640700 -384.83389 -384.83389 -0.73501042 -0.90924743 -0.67995993 -0.6158239 -384.83389 0 640800 -384.83389 -384.83389 -0.33561622 -0.32813298 -0.38164465 -0.29707103 -384.83389 0 640900 -384.83389 -384.83389 -0.087344793 -0.045461117 -0.21835685 0.0017835825 -384.83389 0 641000 -384.83389 -384.83389 0.022916746 -0.22296808 0.077733086 0.21398523 -384.83389 0 641100 -384.83389 -384.83389 -0.031476636 -0.047233655 -0.015744245 -0.031452009 -384.83389 0 641200 -384.83389 -384.83389 0.021020459 0.070914772 -0.027618164 0.019764767 -384.83389 0 641300 -384.83389 -384.83389 -0.091628042 -0.075013315 -0.095872534 -0.10399828 -384.83389 0 641400 -384.83389 -384.83389 1.4944942e-06 -1.7718632e-06 1.0659788e-05 -4.4044422e-06 -384.83389 0 641500 -384.83389 -384.83389 7.2127831e-07 1.1124873e-06 2.0776934e-06 -1.0263457e-06 -384.83389 0 641556 -384.83389 -384.83389 8.2508674e-08 3.1168929e-08 1.3623994e-07 8.0117156e-08 -384.83389 0 Loop time of 1.2844 on 1 procs for 1326 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.833486594 -384.83389056 -384.83389056 Force two-norm initial, final = 0.249989 1.94969e-10 Force max component initial, final = 0.177136 1.63885e-10 Final line search alpha, max atom move = 1 1.63885e-10 Iterations, force evaluations = 1326 2652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1178 | 1.1178 | 1.1178 | 0.0 | 87.03 Neigh | 0.016937 | 0.016937 | 0.016937 | 0.0 | 1.32 Comm | 0.035759 | 0.035759 | 0.035759 | 0.0 | 2.78 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.02 Modify | 0.0012484 | 0.0012484 | 0.0012484 | 0.0 | 0.10 Other | | 0.1124 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641556 -384.80127 -384.80127 99.732676 82.939902 -64.836507 281.09463 -384.80127 0 641600 -384.80233 -384.80233 -20.993456 9.6029214 -45.187528 -27.39576 -384.80233 0 641700 -384.80239 -384.80239 -0.10057048 0.080551322 -0.022002855 -0.36025991 -384.80239 0 641800 -384.8024 -384.8024 -0.95933512 -0.80956293 -1.3668321 -0.70161032 -384.8024 0 641900 -384.8024 -384.8024 -0.57181409 -0.2628436 -0.95960857 -0.49299008 -384.8024 0 642000 -384.8024 -384.8024 -0.00046785237 0.0040212195 -0.00098842375 -0.0044363529 -384.8024 0 642100 -384.8024 -384.8024 7.8559453e-07 2.1906523e-06 -8.7064995e-07 1.0367813e-06 -384.8024 0 642200 -384.8024 -384.8024 4.0003624e-09 -1.6982506e-08 5.7549277e-08 -2.8565684e-08 -384.8024 0 642226 -384.8024 -384.8024 -1.3505715e-08 -3.9527749e-09 -2.8611705e-08 -7.9526656e-09 -384.8024 0 Loop time of 0.67146 on 1 procs for 670 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.801271621 -384.802395712 -384.802395712 Force two-norm initial, final = 0.373153 3.62705e-11 Force max component initial, final = 0.338063 3.44208e-11 Final line search alpha, max atom move = 1 3.44208e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57031 | 0.57031 | 0.57031 | 0.0 | 84.94 Neigh | 0.023555 | 0.023555 | 0.023555 | 0.0 | 3.51 Comm | 0.0195 | 0.0195 | 0.0195 | 0.0 | 2.90 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.10 Other | | 0.05729 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642226 -384.75522 -384.75522 145.29729 58.084531 -34.001308 411.80864 -384.75522 0 642300 -384.75744 -384.75744 5.9725817 21.902981 -3.5767038 -0.40853265 -384.75744 0 642400 -384.75751 -384.75751 -0.59811768 0.29912505 -1.2819173 -0.81156079 -384.75751 0 642500 -384.75751 -384.75751 -0.15521234 0.2463446 0.00085617328 -0.71283781 -384.75751 0 642600 -384.75751 -384.75751 -0.35966879 -0.087119785 -0.67494557 -0.31694101 -384.75751 0 642700 -384.75751 -384.75751 -0.003045793 -0.015479743 0.054875018 -0.048532654 -384.75751 0 642800 -384.75751 -384.75751 -2.9512167e-05 -0.00055886663 0.00027020383 0.0002001263 -384.75751 0 642864 -384.75751 -384.75751 2.9594752e-05 2.7740246e-05 3.8344629e-05 2.2699381e-05 -384.75751 0 Loop time of 0.638956 on 1 procs for 638 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.755222451 -384.757505966 -384.757505966 Force two-norm initial, final = 0.519965 7.35793e-08 Force max component initial, final = 0.495336 4.61369e-08 Final line search alpha, max atom move = 1 4.61369e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53175 | 0.53175 | 0.53175 | 0.0 | 83.22 Neigh | 0.035063 | 0.035063 | 0.035063 | 0.0 | 5.49 Comm | 0.018844 | 0.018844 | 0.018844 | 0.0 | 2.95 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.10 Other | | 0.05258 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642864 -384.70006 -384.70006 179.0876 31.804504 -5.7348783 511.19317 -384.70006 0 642900 -384.70332 -384.70332 17.747115 23.232734 7.5091862 22.499425 -384.70332 0 643000 -384.70345 -384.70345 1.561252 3.9939366 -5.484634 6.1744535 -384.70345 0 643100 -384.70346 -384.70346 0.32825194 0.82899541 1.7477087 -1.5919483 -384.70346 0 643200 -384.70346 -384.70346 -0.19282423 -0.92537111 0.93049147 -0.58359304 -384.70346 0 643300 -384.70346 -384.70346 -0.16572079 -0.12646527 -0.16086559 -0.20983152 -384.70346 0 643400 -384.70346 -384.70346 -0.010214341 -0.0040452382 -0.01292569 -0.013672096 -384.70346 0 643500 -384.70346 -384.70346 1.0143461e-06 4.4808654e-05 -3.3937646e-05 -7.8279702e-06 -384.70346 0 643600 -384.70346 -384.70346 -1.401182e-07 -1.8264367e-06 -1.1440727e-07 1.5204894e-06 -384.70346 0 643658 -384.70346 -384.70346 9.6674887e-12 -7.2281757e-11 1.208256e-09 -1.1069718e-09 -384.70346 0 Loop time of 0.780544 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 = -384.700055216 -384.703456945 -384.703456945 Force two-norm initial, final = 0.638342 3.20444e-12 Force max component initial, final = 0.615006 1.4541e-12 Final line search alpha, max atom move = 1 1.4541e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66068 | 0.66068 | 0.66068 | 0.0 | 84.64 Neigh | 0.031609 | 0.031609 | 0.031609 | 0.0 | 4.05 Comm | 0.022603 | 0.022603 | 0.022603 | 0.0 | 2.90 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.09 Other | | 0.06477 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 79 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643658 -384.64059 -384.64059 199.38582 8.9747006 16.997413 572.18535 -384.64059 0 643700 -384.64458 -384.64458 -71.413065 -75.780557 -114.93484 -23.523799 -384.64458 0 643800 -384.64472 -384.64472 -0.78839568 -4.6670002 -1.1228251 3.4246383 -384.64472 0 643900 -384.64473 -384.64473 0.42052383 0.65369293 0.24610463 0.36177395 -384.64473 0 644000 -384.64473 -384.64473 0.24124703 0.10540371 0.32164887 0.29668852 -384.64473 0 644100 -384.64473 -384.64473 0.20820253 0.21488617 0.11444783 0.29527361 -384.64473 0 644200 -384.64473 -384.64473 0.032469436 0.10353155 0.068547555 -0.0746708 -384.64473 0 644300 -384.64473 -384.64473 0.015995744 0.023207576 0.017118618 0.0076610371 -384.64473 0 644400 -384.64473 -384.64473 0.0011339315 -0.022285133 -0.044161494 0.069848422 -384.64473 0 644476 -384.64473 -384.64473 1.2631827e-06 1.53898e-05 2.4249365e-05 -3.5849616e-05 -384.64473 0 Loop time of 0.81861 on 1 procs for 818 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.64058835 -384.644734291 -384.644734291 Force two-norm initial, final = 0.713087 5.71768e-08 Force max component initial, final = 0.688566 4.31312e-08 Final line search alpha, max atom move = 1 4.31312e-08 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68926 | 0.68926 | 0.68926 | 0.0 | 84.20 Neigh | 0.035943 | 0.035943 | 0.035943 | 0.0 | 4.39 Comm | 0.024002 | 0.024002 | 0.024002 | 0.0 | 2.93 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.10 Other | | 0.06844 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 81 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644476 -384.58105 -384.58105 206.18254 -8.4111433 32.906893 594.05188 -384.58105 0 644500 -384.58499 -384.58499 -46.831984 -24.904905 13.484207 -129.07525 -384.58499 0 644600 -384.58541 -384.58541 11.260424 18.108823 7.4832866 8.1891615 -384.58541 0 644700 -384.58542 -384.58542 -0.59581652 -0.2055632 -1.3564505 -0.22543589 -384.58542 0 644800 -384.58543 -384.58543 -1.180037 -2.3701355 -0.357714 -0.81226166 -384.58543 0 644900 -384.58543 -384.58543 -0.592853 -0.76155424 -0.3624182 -0.65458655 -384.58543 0 645000 -384.58543 -384.58543 0.027975282 -0.099465036 0.25913384 -0.075742964 -384.58543 0 645100 -384.58543 -384.58543 0.11093043 0.20983927 0.20672472 -0.083772703 -384.58543 0 645200 -384.58543 -384.58543 -0.004303733 0.011760013 -0.035972835 0.011301623 -384.58543 0 645242 -384.58543 -384.58543 -0.0062690132 -0.0047578691 -0.0064866092 -0.0075625615 -384.58543 0 Loop time of 0.755839 on 1 procs for 766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.581053666 -384.585427389 -384.585427389 Force two-norm initial, final = 0.740604 1.90514e-05 Force max component initial, final = 0.715098 9.10159e-06 Final line search alpha, max atom move = 1 9.10159e-06 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62917 | 0.62917 | 0.62917 | 0.0 | 83.24 Neigh | 0.041487 | 0.041487 | 0.041487 | 0.0 | 5.49 Comm | 0.022393 | 0.022393 | 0.022393 | 0.0 | 2.96 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.10 Other | | 0.06188 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645242 -384.5246 -384.5246 201.43203 -19.801956 42.193697 581.90435 -384.5246 0 645300 -384.52862 -384.52862 -4.1341267 0.2449074 -20.905975 8.2586879 -384.52862 0 645400 -384.52873 -384.52873 0.061859278 0.10831292 0.93174789 -0.85448298 -384.52873 0 645500 -384.52873 -384.52873 0.10965328 0.1598486 0.057491232 0.11162001 -384.52873 0 645600 -384.52873 -384.52873 0.018625438 -0.60580601 1.534536 -0.87285365 -384.52873 0 645700 -384.52873 -384.52873 -0.029453853 -0.036558427 -0.05747559 0.0056724577 -384.52873 0 645800 -384.52873 -384.52873 -0.0015361166 -0.0011137054 -0.0016825151 -0.0018121292 -384.52873 0 645900 -384.52873 -384.52873 -1.5228706e-06 -2.9955991e-06 -1.1142979e-06 -4.5871482e-07 -384.52873 0 646000 -384.52873 -384.52873 2.6852408e-08 2.8184494e-08 1.0141131e-07 -4.9038578e-08 -384.52873 0 646077 -384.52873 -384.52873 8.0724763e-09 -3.0421204e-09 1.1829889e-08 1.5429661e-08 -384.52873 0 Loop time of 0.807874 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 = -384.524598528 -384.528732193 -384.528732193 Force two-norm initial, final = 0.726092 2.43199e-11 Force max component initial, final = 0.700708 1.85764e-11 Final line search alpha, max atom move = 1 1.85764e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68536 | 0.68536 | 0.68536 | 0.0 | 84.84 Neigh | 0.031186 | 0.031186 | 0.031186 | 0.0 | 3.86 Comm | 0.023452 | 0.023452 | 0.023452 | 0.0 | 2.90 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.10 Other | | 0.06692 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646077 -384.51707 -384.51707 39.535648 15.020787 -10.955609 114.54177 -384.51707 0 646100 -384.51722 -384.51722 31.333438 12.236784 38.840913 42.922618 -384.51722 0 646200 -384.51724 -384.51724 1.5363067 -0.86956692 3.7610589 1.7174282 -384.51724 0 646300 -384.51724 -384.51724 0.69394659 1.5025674 -0.078608756 0.65788116 -384.51724 0 646400 -384.51724 -384.51724 0.89974047 -0.2058635 1.6072751 1.2978098 -384.51724 0 646500 -384.51724 -384.51724 -0.54733576 -0.56615102 -0.68719718 -0.3886591 -384.51724 0 646600 -384.51724 -384.51724 -0.041739518 -0.13359091 0.016922009 -0.0085496544 -384.51724 0 646700 -384.51724 -384.51724 -0.050440119 -0.025271991 -0.06782083 -0.058227536 -384.51724 0 646782 -384.51724 -384.51724 -0.0019785016 -0.00078533895 -0.0031486948 -0.0020014712 -384.51724 0 Loop time of 0.654651 on 1 procs for 705 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.517069698 -384.517238486 -384.517238486 Force two-norm initial, final = 0.144177 1.01391e-05 Force max component initial, final = 0.137974 3.79321e-06 Final line search alpha, max atom move = 1 3.79321e-06 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57031 | 0.57031 | 0.57031 | 0.0 | 87.12 Neigh | 0.010786 | 0.010786 | 0.010786 | 0.0 | 1.65 Comm | 0.018046 | 0.018046 | 0.018046 | 0.0 | 2.76 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.10 Other | | 0.05473 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 646782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646782 -384.46115 -384.46115 191.03775 -22.766124 43.305318 552.57405 -384.46115 0 646800 -384.46436 -384.46436 -80.298784 -69.598198 -75.785313 -95.512842 -384.46436 0 646900 -384.4648 -384.4648 -3.1056 -1.8958385 -4.4017263 -3.0192354 -384.4648 0 647000 -384.46483 -384.46483 0.11566804 -0.1490926 0.280011 0.21608571 -384.46483 0 647100 -384.46483 -384.46483 0.11086115 0.059012073 0.24947448 0.024096897 -384.46483 0 647200 -384.46483 -384.46483 0.049073115 0.048899965 0.16364763 -0.065328247 -384.46483 0 647300 -384.46483 -384.46483 0.046130914 0.21823666 0.018101791 -0.097945704 -384.46483 0 647400 -384.46483 -384.46483 0.039513231 0.046515037 0.082159132 -0.010134478 -384.46483 0 647500 -384.46483 -384.46483 0.027262657 0.036560932 0.02561075 0.019616289 -384.46483 0 647600 -384.46483 -384.46483 0.00018289221 0.00038870324 -0.0011825415 0.0013425149 -384.46483 0 647700 -384.46483 -384.46483 1.1500862e-07 4.8293188e-07 3.1372228e-09 -1.4104324e-07 -384.46483 0 647800 -384.46483 -384.46483 3.0015762e-08 1.8797247e-08 2.211823e-08 4.9131808e-08 -384.46483 0 647889 -384.46483 -384.46483 -1.1642135e-09 -5.573419e-09 8.0691518e-10 1.2738633e-09 -384.46483 0 Loop time of 1.09418 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 = energy tolerance Energy initial, next-to-last, final = -384.461153839 -384.464830215 -384.464830215 Force two-norm initial, final = 0.689512 8.01236e-12 Force max component initial, final = 0.665661 6.71753e-12 Final line search alpha, max atom move = 1 6.71753e-12 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92693 | 0.92693 | 0.92693 | 0.0 | 84.71 Neigh | 0.043065 | 0.043065 | 0.043065 | 0.0 | 3.94 Comm | 0.031237 | 0.031237 | 0.031237 | 0.0 | 2.85 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.10 Other | | 0.09162 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 97 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647889 -384.4164 -384.4164 168.55512 -28.052884 42.264195 491.45406 -384.4164 0 647900 -384.41867 -384.41867 -290.30347 -343.40456 -192.83108 -334.67477 -384.41867 0 648000 -384.41929 -384.41929 -1.2003228 -0.36376533 3.3744427 -6.6116457 -384.41929 0 648100 -384.4193 -384.4193 -0.22247186 -1.8303218 -0.019223443 1.1821297 -384.4193 0 648200 -384.4193 -384.4193 0.93100716 0.60362507 1.3222762 0.86712021 -384.4193 0 648300 -384.4193 -384.4193 0.014066865 0.052919348 0.088562466 -0.099281219 -384.4193 0 648400 -384.4193 -384.4193 9.0314164e-05 0.0009477944 -0.0003673383 -0.0003095136 -384.4193 0 648500 -384.4193 -384.4193 1.7699977e-07 6.3434292e-07 1.9528279e-07 -2.9862641e-07 -384.4193 0 648594 -384.4193 -384.4193 -1.5018256e-08 -2.2598766e-08 -1.6219563e-08 -6.2364382e-09 -384.4193 0 Loop time of 0.693601 on 1 procs for 705 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.416401901 -384.419300099 -384.419300099 Force two-norm initial, final = 0.613762 3.48626e-11 Force max component initial, final = 0.592232 2.72455e-11 Final line search alpha, max atom move = 1 2.72455e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57571 | 0.57571 | 0.57571 | 0.0 | 83.00 Neigh | 0.040328 | 0.040328 | 0.040328 | 0.0 | 5.81 Comm | 0.020861 | 0.020861 | 0.020861 | 0.0 | 3.01 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.11 Other | | 0.05582 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 91 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648594 -384.3785 -384.3785 145.18737 -24.183297 39.319678 420.42572 -384.3785 0 648600 -384.38 -384.38 -174.50757 -149.91907 -222.67365 -150.93001 -384.38 0 648700 -384.38062 -384.38062 -0.6674139 0.73210858 -1.0883125 -1.6460378 -384.38062 0 648800 -384.38062 -384.38062 -0.20200448 -0.21199354 -0.4843687 0.090348809 -384.38062 0 648900 -384.38062 -384.38062 -0.017208925 -0.030364685 -0.013857723 -0.0074043679 -384.38062 0 649000 -384.38062 -384.38062 -0.0020200755 -0.00551446 -0.0035505908 0.0030048243 -384.38062 0 649100 -384.38062 -384.38062 4.5466778e-08 3.100094e-06 -4.9480698e-07 -2.4688867e-06 -384.38062 0 649197 -384.38062 -384.38062 2.009984e-09 6.9852427e-09 1.5993163e-09 -2.5546069e-09 -384.38062 0 Loop time of 0.595702 on 1 procs for 603 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.378497607 -384.380621005 -384.380621005 Force two-norm initial, final = 0.525209 9.88957e-12 Force max component initial, final = 0.506795 8.42357e-12 Final line search alpha, max atom move = 1 8.42357e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50272 | 0.50272 | 0.50272 | 0.0 | 84.39 Neigh | 0.02631 | 0.02631 | 0.02631 | 0.0 | 4.42 Comm | 0.01712 | 0.01712 | 0.01712 | 0.0 | 2.87 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.09 Other | | 0.04889 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19516 ave 19516 max 19516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19516 Ave neighs/atom = 168.241 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649197 -384.34833 -384.34833 116.95456 -22.171844 33.084382 339.95115 -384.34833 0 649200 -384.34844 -384.34844 103.92632 88.630907 83.647996 139.50004 -384.34844 0 649293 -384.34972 -384.34972 0.58374564 -1.2589225 1.5943922 1.4157672 -384.34972 0 Loop time of 0.141418 on 1 procs for 96 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.348325103 -384.34972258 -384.34972258 Force two-norm initial, final = 0.425007 0.00343223 Force max component initial, final = 0.409901 0.00192285 Final line search alpha, max atom move = 0.000976562 1.87779e-06 Iterations, force evaluations = 96 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098431 | 0.098431 | 0.098431 | 0.0 | 69.60 Neigh | 0.027699 | 0.027699 | 0.027699 | 0.0 | 19.59 Comm | 0.0051413 | 0.0051413 | 0.0051413 | 0.0 | 3.64 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.08 Other | | 0.01001 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19516 ave 19516 max 19516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19516 Ave neighs/atom = 168.241 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649293 -384.32589 -384.32589 88.098096 -21.865463 26.628884 259.53086 -384.32589 0 649297 -384.3259 -384.3259 68.75955 -34.027603 11.979803 228.32645 -384.3259 0 Loop time of 0.0282888 on 1 procs for 4 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.325887764 -384.325895995 -384.325895995 Force two-norm initial, final = 0.324848 0.289035 Force max component initial, final = 0.313004 0.27537 Final line search alpha, max atom move = 1.3853e-07 3.8147e-08 Iterations, force evaluations = 4 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022186 | 0.022186 | 0.022186 | 0.0 | 78.43 Neigh | 0.0030756 | 0.0030756 | 0.0030756 | 0.0 | 10.87 Comm | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.07 Other | | 0.002142 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649297 -384.3082 -384.3082 133.60658 -47.370232 31.168405 417.02156 -384.3082 0 649300 -384.30839 -384.30839 143.66401 118.69761 108.428 203.86642 -384.30839 0 649400 -384.31063 -384.31063 -13.345424 -15.005715 -8.319105 -16.711452 -384.31063 0 649500 -384.31064 -384.31064 2.6781679 5.3487909 -2.5217413 5.207454 -384.31064 0 649600 -384.31064 -384.31064 -0.1113184 0.46137745 -0.55962987 -0.23570277 -384.31064 0 649700 -384.31064 -384.31064 0.038408305 0.033674813 0.043724566 0.037825535 -384.31064 0 649800 -384.31064 -384.31064 0.0031753678 0.0035793537 0.0068374291 -0.00089067943 -384.31064 0 649900 -384.31064 -384.31064 1.1110259e-05 3.0185573e-05 -3.8742841e-05 4.1888046e-05 -384.31064 0 649903 -384.31064 -384.31064 2.4628538e-05 -8.4691163e-05 1.3795425e-05 0.00014478135 -384.31064 0 Loop time of 0.602781 on 1 procs for 606 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.308203964 -384.31064476 -384.31064476 Force two-norm initial, final = 0.524547 2.0322e-07 Force max component initial, final = 0.502956 1.74602e-07 Final line search alpha, max atom move = 1 1.74602e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50788 | 0.50788 | 0.50788 | 0.0 | 84.26 Neigh | 0.028025 | 0.028025 | 0.028025 | 0.0 | 4.65 Comm | 0.017204 | 0.017204 | 0.017204 | 0.0 | 2.85 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.10 Other | | 0.04895 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 69 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649903 -384.30151 -384.30151 34.464391 -4.6529922 10.234769 97.811397 -384.30151 0 650000 -384.30163 -384.30163 -2.4980036 -3.388824 -1.7335922 -2.3715946 -384.30163 0 650100 -384.30163 -384.30163 -0.097185715 -0.35760094 0.15313916 -0.087095367 -384.30163 0 650200 -384.30163 -384.30163 -0.098737552 -0.086223108 -0.058039739 -0.15194981 -384.30163 0 650300 -384.30163 -384.30163 0.00033714573 0.0034129439 0.0035202539 -0.0059217606 -384.30163 0 650400 -384.30163 -384.30163 1.4133035e-07 -0.00012968663 0.0001484992 -1.8388577e-05 -384.30163 0 650500 -384.30163 -384.30163 -7.9811757e-06 -1.1992283e-05 -4.1214589e-06 -7.8297854e-06 -384.30163 0 650600 -384.30163 -384.30163 6.2824357e-10 -2.5034397e-08 2.5946515e-08 9.7261208e-10 -384.30163 0 650641 -384.30163 -384.30163 4.8498697e-09 3.6733021e-08 4.0854839e-09 -2.6268896e-08 -384.30163 0 Loop time of 0.697986 on 1 procs for 738 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.301513483 -384.301634529 -384.301634529 Force two-norm initial, final = 0.122199 6.45015e-11 Force max component initial, final = 0.118 4.43188e-11 Final line search alpha, max atom move = 1 4.43188e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60569 | 0.60569 | 0.60569 | 0.0 | 86.78 Neigh | 0.013944 | 0.013944 | 0.013944 | 0.0 | 2.00 Comm | 0.019339 | 0.019339 | 0.019339 | 0.0 | 2.77 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.09 Other | | 0.05821 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650641 -384.30003 -384.30003 6.1789385 0.77783485 1.648582 16.110399 -384.30003 0 650700 -384.30004 -384.30004 -0.3049976 -0.44453805 -0.16707945 -0.30337531 -384.30004 0 650800 -384.30004 -384.30004 0.024384737 -0.013169646 -0.043569562 0.12989342 -384.30004 0 650900 -384.30004 -384.30004 0.028786203 0.079386343 -0.0056360903 0.012608358 -384.30004 0 651000 -384.30004 -384.30004 0.00081841922 0.010705468 -0.0092732203 0.0010230101 -384.30004 0 651100 -384.30004 -384.30004 5.7025478e-05 6.5215338e-05 7.0634815e-05 3.5226281e-05 -384.30004 0 651200 -384.30004 -384.30004 6.1978377e-08 -1.3274539e-06 -5.4778031e-07 2.0611693e-06 -384.30004 0 651231 -384.30004 -384.30004 -2.1355024e-08 1.6878904e-06 -1.3815027e-06 -3.7045278e-07 -384.30004 0 Loop time of 0.552882 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 = -384.300025406 -384.300035531 -384.300035531 Force two-norm initial, final = 0.0211488 2.68929e-09 Force max component initial, final = 0.019437 2.03645e-09 Final line search alpha, max atom move = 1 2.03645e-09 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48682 | 0.48682 | 0.48682 | 0.0 | 88.05 Neigh | 0.0047274 | 0.0047274 | 0.0047274 | 0.0 | 0.86 Comm | 0.014826 | 0.014826 | 0.014826 | 0.0 | 2.68 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.10 Other | | 0.04584 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 651231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651231 -384.30614 -384.30614 -23.133778 5.1723195 -7.9079685 -66.665684 -384.30614 0 651300 -384.3062 -384.3062 4.2709234 0.7556871 6.0127996 6.0442834 -384.3062 0 651400 -384.3062 -384.3062 0.55375827 -0.072379939 1.277814 0.45584078 -384.3062 0 651500 -384.3062 -384.3062 0.1725629 0.086123598 0.26039214 0.17117296 -384.3062 0 651600 -384.3062 -384.3062 -0.062027523 0.11224589 -0.2117947 -0.086533753 -384.3062 0 651700 -384.3062 -384.3062 -0.0046696623 -0.0054703079 0.0039027876 -0.012441467 -384.3062 0 651800 -384.3062 -384.3062 -0.00053326471 -0.0010333606 -0.00049142805 -7.5005502e-05 -384.3062 0 651900 -384.3062 -384.3062 6.3230864e-06 9.3983228e-06 1.8033153e-05 -8.4622162e-06 -384.3062 0 652000 -384.3062 -384.3062 -3.7483548e-07 -8.3693505e-07 2.2946363e-08 -3.1051776e-07 -384.3062 0 652038 -384.3062 -384.3062 5.6554716e-09 6.9236516e-09 7.4165472e-09 2.6262161e-09 -384.3062 0 Loop time of 0.784584 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 = -384.306140457 -384.306203029 -384.306203029 Force two-norm initial, final = 0.0837525 1.44216e-11 Force max component initial, final = 0.0804322 8.9477e-12 Final line search alpha, max atom move = 1 8.9477e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68959 | 0.68959 | 0.68959 | 0.0 | 87.89 Neigh | 0.0070233 | 0.0070233 | 0.0070233 | 0.0 | 0.90 Comm | 0.02094 | 0.02094 | 0.02094 | 0.0 | 2.67 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.10 Other | | 0.06611 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652038 -384.31955 -384.31955 -50.477712 9.9751758 -16.190507 -145.2178 -384.31955 0 652100 -384.31982 -384.31982 -3.082951 -4.4172185 -1.737289 -3.0943455 -384.31982 0 652200 -384.31983 -384.31983 0.045470523 -0.10423853 0.27195954 -0.031309437 -384.31983 0 652300 -384.31983 -384.31983 0.093683689 0.22077875 0.0060181989 0.054254121 -384.31983 0 652400 -384.31983 -384.31983 0.00091641306 0.0010750067 0.00085499428 0.00081923824 -384.31983 0 652468 -384.31983 -384.31983 -6.0965729e-07 2.3537026e-06 -3.208501e-06 -9.741735e-07 -384.31983 0 Loop time of 0.438628 on 1 procs for 430 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 = -384.319551797 -384.31982784 -384.31982784 Force two-norm initial, final = 0.181757 1.4009e-08 Force max component initial, final = 0.175197 3.87051e-09 Final line search alpha, max atom move = 0.5 1.93525e-09 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3769 | 0.3769 | 0.3769 | 0.0 | 85.93 Neigh | 0.012375 | 0.012375 | 0.012375 | 0.0 | 2.82 Comm | 0.012209 | 0.012209 | 0.012209 | 0.0 | 2.78 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.10 Other | | 0.03663 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652468 -384.34016 -384.34016 -76.375675 14.666742 -22.722947 -221.07082 -384.34016 0 652500 -384.34075 -384.34075 -25.396031 -2.5949462 -37.763919 -35.829228 -384.34075 0 652600 -384.3408 -384.3408 -0.02679137 -0.062147118 -0.0043652424 -0.013861749 -384.3408 0 652700 -384.3408 -384.3408 -0.074135242 -0.062709766 -0.069400436 -0.090295523 -384.3408 0 652800 -384.3408 -384.3408 -1.4726291e-05 0.010186121 -0.0066020507 -0.0036282487 -384.3408 0 652900 -384.3408 -384.3408 2.2849082e-07 3.1224553e-07 1.1558157e-07 2.5764538e-07 -384.3408 0 652972 -384.3408 -384.3408 1.0552077e-09 8.9582524e-10 1.0386379e-08 -8.1165811e-09 -384.3408 0 Loop time of 0.494906 on 1 procs for 504 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 = -384.340160424 -384.340799982 -384.340799982 Force two-norm initial, final = 0.276336 2.04825e-11 Force max component initial, final = 0.266681 1.25274e-11 Final line search alpha, max atom move = 1 1.25274e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42207 | 0.42207 | 0.42207 | 0.0 | 85.28 Neigh | 0.017936 | 0.017936 | 0.017936 | 0.0 | 3.62 Comm | 0.014044 | 0.014044 | 0.014044 | 0.0 | 2.84 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.09 Other | | 0.04029 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652972 -384.36816 -384.36816 -101.79889 17.990862 -29.639553 -293.74797 -384.36816 0 653000 -384.36922 -384.36922 -2.5141366 6.0290793 2.5269135 -16.098403 -384.36922 0 653100 -384.36931 -384.36931 -3.2264408 -2.1687078 -3.0777858 -4.4328288 -384.36931 0 653200 -384.36931 -384.36931 0.21587595 0.21324296 0.025908789 0.4084761 -384.36931 0 653300 -384.36931 -384.36931 0.10134684 0.10946731 0.19748385 -0.0029106292 -384.36931 0 653400 -384.36931 -384.36931 0.004526589 0.0020366434 0.0050432844 0.0064998392 -384.36931 0 653500 -384.36931 -384.36931 3.9047246e-05 0.00023772981 -0.0011179468 0.00099735868 -384.36931 0 653534 -384.36931 -384.36931 0.00014081186 -0.0014015679 0.00079530937 0.0010286941 -384.36931 0 Loop time of 0.565798 on 1 procs for 562 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.368163587 -384.369306753 -384.369306753 Force two-norm initial, final = 0.367045 2.41131e-06 Force max component initial, final = 0.354295 1.68996e-06 Final line search alpha, max atom move = 1 1.68996e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4836 | 0.4836 | 0.4836 | 0.0 | 85.47 Neigh | 0.018638 | 0.018638 | 0.018638 | 0.0 | 3.29 Comm | 0.015953 | 0.015953 | 0.015953 | 0.0 | 2.82 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.10 Other | | 0.04693 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653534 -384.40369 -384.40369 -126.30919 19.069985 -35.648588 -362.34895 -384.40369 0 653600 -384.40544 -384.40544 3.0027826 -8.7063366 3.2315059 14.483179 -384.40544 0 653700 -384.40545 -384.40545 0.93480145 -0.13001179 -0.15959407 3.0940102 -384.40545 0 653800 -384.40546 -384.40546 3.1600584 2.1279417 1.6963701 5.6558633 -384.40546 0 653900 -384.40546 -384.40546 2.3297794 1.4224049 3.3511797 2.2157536 -384.40546 0 654000 -384.40546 -384.40546 -0.050860398 0.039748546 -0.25092641 0.058596676 -384.40546 0 654047 -384.40546 -384.40546 0.0014596288 0.0093893407 0.0077425649 -0.012753019 -384.40546 0 Loop time of 0.527164 on 1 procs for 513 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.403693806 -384.405458255 -384.405458255 Force two-norm initial, final = 0.452541 2.84642e-05 Force max component initial, final = 0.436943 1.53797e-05 Final line search alpha, max atom move = 1 1.53797e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44979 | 0.44979 | 0.44979 | 0.0 | 85.32 Neigh | 0.018496 | 0.018496 | 0.018496 | 0.0 | 3.51 Comm | 0.014751 | 0.014751 | 0.014751 | 0.0 | 2.80 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.10 Other | | 0.04352 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654047 -384.44627 -384.44627 -147.39087 21.18323 -39.174432 -424.18141 -384.44627 0 654100 -384.44862 -384.44862 -2.4798919 -3.1905618 -3.617632 -0.63148194 -384.44862 0 654200 -384.44872 -384.44872 -0.31490818 -0.74250665 0.23832612 -0.440544 -384.44872 0 654300 -384.44873 -384.44873 -0.10934638 -0.21081249 0.084147372 -0.20137401 -384.44873 0 654400 -384.44873 -384.44873 0.05806683 0.248866 -0.60603045 0.53136494 -384.44873 0 654500 -384.44873 -384.44873 -0.0019466227 -0.013970621 -0.0023654919 0.010496244 -384.44873 0 654600 -384.44873 -384.44873 -5.1999424e-06 -0.00022748672 0.00014661057 6.527633e-05 -384.44873 0 654700 -384.44873 -384.44873 1.0872424e-07 -1.6068286e-06 -2.5696495e-08 1.9586978e-06 -384.44873 0 654800 -384.44873 -384.44873 8.8593694e-09 8.890465e-09 -1.7914784e-08 3.5602427e-08 -384.44873 0 654815 -384.44873 -384.44873 2.0859526e-07 2.612647e-07 1.5571158e-07 2.0880951e-07 -384.44873 0 Loop time of 0.735163 on 1 procs for 768 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.446269658 -384.448725294 -384.448725294 Force two-norm initial, final = 0.529552 4.51667e-10 Force max component initial, final = 0.511372 3.14829e-10 Final line search alpha, max atom move = 1 3.14829e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6264 | 0.6264 | 0.6264 | 0.0 | 85.21 Neigh | 0.02782 | 0.02782 | 0.02782 | 0.0 | 3.78 Comm | 0.02061 | 0.02061 | 0.02061 | 0.0 | 2.80 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.10 Other | | 0.05947 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 69 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654815 -384.49563 -384.49563 -166.19443 19.273571 -40.594974 -477.26189 -384.49563 0 654900 -384.49909 -384.49909 -2.3551245 -6.5035053 -2.4029308 1.8410626 -384.49909 0 655000 -384.49914 -384.49914 0.57879312 0.93532431 0.95407555 -0.15302048 -384.49914 0 655100 -384.49914 -384.49914 0.58947021 0.97267308 0.50900368 0.28673387 -384.49914 0 655200 -384.49914 -384.49914 0.094548597 0.094153816 0.095081194 0.09441078 -384.49914 0 655280 -384.49914 -384.49914 -0.000724553 0.0058152892 0.0029034732 -0.010892421 -384.49914 0 Loop time of 0.481816 on 1 procs for 465 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.495630505 -384.499138219 -384.499138219 Force two-norm initial, final = 0.595432 1.92704e-05 Force max component initial, final = 0.575191 1.31293e-05 Final line search alpha, max atom move = 1 1.31293e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39814 | 0.39814 | 0.39814 | 0.0 | 82.63 Neigh | 0.030137 | 0.030137 | 0.030137 | 0.0 | 6.25 Comm | 0.014315 | 0.014315 | 0.014315 | 0.0 | 2.97 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.09 Other | | 0.0387 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 71 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655280 -384.55135 -384.55135 -181.17826 13.101841 -38.871941 -517.76468 -384.55135 0 655300 -384.55501 -384.55501 78.96596 248.80529 93.216357 -105.12377 -384.55501 0 655400 -384.55547 -384.55547 3.3214339 -0.61196522 6.4178951 4.1583717 -384.55547 0 655500 -384.55549 -384.55549 -0.022943826 -0.24570211 0.032486207 0.14438442 -384.55549 0 655600 -384.55549 -384.55549 -0.038949041 0.079357177 -0.39187857 0.19567427 -384.55549 0 655700 -384.55549 -384.55549 -0.18944214 0.16398372 -0.33092443 -0.40138571 -384.55549 0 655800 -384.55549 -384.55549 0.11638629 0.17640115 0.16771166 0.0050460497 -384.55549 0 655900 -384.55549 -384.55549 0.0058075095 0.025117878 -0.057036372 0.049341023 -384.55549 0 656000 -384.55549 -384.55549 5.9149748e-05 0.00064737882 -0.00036823502 -0.00010169456 -384.55549 0 656100 -384.55549 -384.55549 -7.8358248e-07 1.6784234e-06 2.9209773e-06 -6.9501482e-06 -384.55549 0 656186 -384.55549 -384.55549 1.7686802e-08 -6.6382231e-09 -2.6611417e-08 8.6310047e-08 -384.55549 0 Loop time of 0.924008 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.551348239 -384.555485877 -384.555485877 Force two-norm initial, final = 0.645468 1.12415e-10 Force max component initial, final = 0.623799 1.04003e-10 Final line search alpha, max atom move = 1 1.04003e-10 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78021 | 0.78021 | 0.78021 | 0.0 | 84.44 Neigh | 0.040457 | 0.040457 | 0.040457 | 0.0 | 4.38 Comm | 0.026448 | 0.026448 | 0.026448 | 0.0 | 2.86 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.09 Other | | 0.07583 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656186 -384.6113 -384.6113 -189.329 4.409494 -32.430139 -539.96636 -384.6113 0 656200 -384.61481 -384.61481 -52.054188 -11.643296 -37.058773 -107.46049 -384.61481 0 656300 -384.61548 -384.61548 0.66771753 1.0619687 4.5786576 -3.6374737 -384.61548 0 656400 -384.61548 -384.61548 1.0571086 1.6091637 1.5595714 0.0025907147 -384.61548 0 656500 -384.61548 -384.61548 0.4003945 0.37524008 0.49428422 0.3316592 -384.61548 0 656600 -384.61548 -384.61548 6.9509933e-05 -0.020654077 0.041213205 -0.020350598 -384.61548 0 656700 -384.61548 -384.61548 1.6142468e-05 1.6926673e-05 1.0184886e-05 2.1315847e-05 -384.61548 0 656800 -384.61548 -384.61548 -7.2575052e-07 -2.4948904e-06 -1.0182408e-06 1.3358796e-06 -384.61548 0 656872 -384.61548 -384.61548 -7.1331106e-09 2.3553511e-09 -7.8218917e-09 -1.5932791e-08 -384.61548 0 Loop time of 0.692752 on 1 procs for 686 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.61129787 -384.615480902 -384.615480902 Force two-norm initial, final = 0.67268 2.17872e-11 Force max component initial, final = 0.650321 1.91929e-11 Final line search alpha, max atom move = 1 1.91929e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58291 | 0.58291 | 0.58291 | 0.0 | 84.14 Neigh | 0.033116 | 0.033116 | 0.033116 | 0.0 | 4.78 Comm | 0.01986 | 0.01986 | 0.01986 | 0.0 | 2.87 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.09 Other | | 0.0561 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656872 -384.67256 -384.67256 -189.22031 -9.0863214 -20.452345 -538.12227 -384.67256 0 656900 -384.67639 -384.67639 79.494035 122.7817 39.381085 76.319318 -384.67639 0 657000 -384.67677 -384.67677 -1.2824306 6.6018408 -0.41745967 -10.031673 -384.67677 0 657100 -384.67678 -384.67678 0.50973776 0.50582212 -0.16296305 1.1863542 -384.67678 0 657200 -384.67678 -384.67678 -0.11892471 -0.34127431 -0.099012325 0.083512509 -384.67678 0 657300 -384.67678 -384.67678 0.16775211 0.1376195 0.23183053 0.13380631 -384.67678 0 657400 -384.67678 -384.67678 0.037616705 0.0031730132 0.060202856 0.049474246 -384.67678 0 657425 -384.67678 -384.67678 -0.021006717 -0.048032288 0.013778244 -0.028766106 -384.67678 0 Loop time of 0.552238 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 = -384.672559543 -384.676780285 -384.676780285 Force two-norm initial, final = 0.670181 0.000131154 Force max component initial, final = 0.647875 5.77967e-05 Final line search alpha, max atom move = 1 5.77967e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45511 | 0.45511 | 0.45511 | 0.0 | 82.41 Neigh | 0.036761 | 0.036761 | 0.036761 | 0.0 | 6.66 Comm | 0.016355 | 0.016355 | 0.016355 | 0.0 | 2.96 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.09 Other | | 0.04339 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657425 -384.73192 -384.73192 -178.81966 -27.755292 -2.0818618 -506.62184 -384.73192 0 657500 -384.73563 -384.73563 -1.7634078 -2.5395562 4.4765076 -7.2271749 -384.73563 0 657600 -384.73572 -384.73572 -0.72362198 -11.471457 6.3179723 2.9826184 -384.73572 0 657700 -384.73572 -384.73572 -0.68358915 -0.94258276 -0.027614914 -1.0805698 -384.73572 0 657800 -384.73572 -384.73572 0.0019857353 -0.0076971084 0.019629986 -0.0059756714 -384.73572 0 657900 -384.73572 -384.73572 0.017542131 0.010044785 0.02538978 0.017191826 -384.73572 0 658000 -384.73572 -384.73572 9.4147531e-05 0.00058277574 -7.7287075e-05 -0.00022304607 -384.73572 0 658100 -384.73572 -384.73572 2.8516497e-07 -2.6979064e-06 2.5194521e-06 1.0339493e-06 -384.73572 0 658200 -384.73572 -384.73572 -3.5766885e-10 1.7369945e-09 1.2357591e-09 -4.0457602e-09 -384.73572 0 658282 -384.73572 -384.73572 2.0209462e-09 -1.1228338e-08 5.2596735e-09 1.2031503e-08 -384.73572 0 Loop time of 0.870775 on 1 procs for 857 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.731924258 -384.735718836 -384.735718836 Force two-norm initial, final = 0.631767 2.22182e-11 Force max component initial, final = 0.609748 1.44841e-11 Final line search alpha, max atom move = 1 1.44841e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73958 | 0.73958 | 0.73958 | 0.0 | 84.93 Neigh | 0.033432 | 0.033432 | 0.033432 | 0.0 | 3.84 Comm | 0.02464 | 0.02464 | 0.02464 | 0.0 | 2.83 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.10 Other | | 0.07213 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 81 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658282 -384.7852 -384.7852 -157.43902 -51.184313 22.644184 -443.77693 -384.7852 0 658300 -384.78773 -384.78773 -11.658874 111.27787 -148.48338 2.2288854 -384.78773 0 658400 -384.78812 -384.78812 0.45283145 0.45635631 1.8322697 -0.93013171 -384.78812 0 658500 -384.78812 -384.78812 -0.084119739 -1.0272639 1.3800622 -0.60515758 -384.78812 0 658600 -384.78812 -384.78812 -0.25966496 -0.56568628 -0.085789153 -0.12751944 -384.78812 0 658700 -384.78812 -384.78812 0.0002224861 0.0015449572 0.001815602 -0.0026931009 -384.78812 0 658800 -384.78812 -384.78812 3.8717255e-05 3.883489e-05 3.3263537e-05 4.4053338e-05 -384.78812 0 658900 -384.78812 -384.78812 5.8314956e-07 5.6569675e-07 6.606625e-07 5.2308944e-07 -384.78812 0 659000 -384.78812 -384.78812 3.6747367e-08 2.6073718e-08 5.2769019e-08 3.1399363e-08 -384.78812 0 659018 -384.78812 -384.78812 -2.5992259e-10 -2.7337646e-10 4.874713e-10 -9.9386262e-10 -384.78812 0 Loop time of 0.761853 on 1 procs for 736 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.785196044 -384.788124536 -384.788124536 Force two-norm initial, final = 0.556972 2.62553e-12 Force max component initial, final = 0.533952 1.1961e-12 Final line search alpha, max atom move = 1 1.1961e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64447 | 0.64447 | 0.64447 | 0.0 | 84.59 Neigh | 0.031112 | 0.031112 | 0.031112 | 0.0 | 4.08 Comm | 0.021888 | 0.021888 | 0.021888 | 0.0 | 2.87 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.10 Other | | 0.06347 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659018 -384.82839 -384.82839 -126.85181 -83.411676 52.417201 -349.56097 -384.82839 0 659100 -384.83017 -384.83017 45.924056 90.238366 28.68213 18.851671 -384.83017 0 659200 -384.83021 -384.83021 0.13488896 0.067812947 0.55802249 -0.22116857 -384.83021 0 659300 -384.83021 -384.83021 0.041228204 0.17910174 -0.16618694 0.11076982 -384.83021 0 659400 -384.83021 -384.83021 -0.29174457 -0.32612755 -0.68682451 0.13771835 -384.83021 0 659500 -384.83021 -384.83021 -0.00025536211 -0.001285797 -0.0014790954 0.001998806 -384.83021 0 659600 -384.83021 -384.83021 0.00029737752 0.0004585647 6.4038298e-05 0.00036952956 -384.83021 0 659700 -384.83021 -384.83021 -1.3615792e-05 9.7414905e-06 -2.1004903e-05 -2.9583965e-05 -384.83021 0 659784 -384.83021 -384.83021 3.230614e-08 1.7418451e-08 2.0365606e-08 5.9134363e-08 -384.83021 0 Loop time of 0.790524 on 1 procs for 766 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 = -384.828385535 -384.830209271 -384.830209271 Force two-norm initial, final = 0.451523 9.36549e-11 Force max component initial, final = 0.420488 7.11467e-11 Final line search alpha, max atom move = 1 7.11467e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67044 | 0.67044 | 0.67044 | 0.0 | 84.81 Neigh | 0.031353 | 0.031353 | 0.031353 | 0.0 | 3.97 Comm | 0.022628 | 0.022628 | 0.022628 | 0.0 | 2.86 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.10 Other | | 0.0652 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659784 -384.8568 -384.8568 -83.10637 -107.9015 84.707365 -226.12498 -384.8568 0 659800 -384.85745 -384.85745 -16.397255 -50.106048 23.190398 -22.276116 -384.85745 0 659900 -384.85759 -384.85759 -0.39018331 0.11199979 0.10310424 -1.385654 -384.85759 0 660000 -384.85759 -384.85759 0.24566979 -0.084403926 0.20160553 0.61980776 -384.85759 0 660100 -384.85759 -384.85759 0.018022577 -0.033867018 0.0074259711 0.080508779 -384.85759 0 660200 -384.85759 -384.85759 0.0018465172 -0.00081022524 -0.0064715041 0.012821281 -384.85759 0 660300 -384.85759 -384.85759 0.00080256059 0.0020071092 7.8815426e-05 0.00032175717 -384.85759 0 660400 -384.85759 -384.85759 2.5055626e-05 3.7016537e-05 1.5289091e-05 2.2861249e-05 -384.85759 0 660500 -384.85759 -384.85759 2.0978602e-09 -1.7157819e-06 1.6139261e-06 1.0814935e-07 -384.85759 0 660572 -384.85759 -384.85759 -2.498727e-08 4.753018e-10 -4.3110076e-08 -3.2327037e-08 -384.85759 0 Loop time of 0.784831 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 = -384.856795827 -384.857586577 -384.857586577 Force two-norm initial, final = 0.326883 6.48812e-11 Force max component initial, final = 0.271955 5.18299e-11 Final line search alpha, max atom move = 1 5.18299e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67725 | 0.67725 | 0.67725 | 0.0 | 86.29 Neigh | 0.019318 | 0.019318 | 0.019318 | 0.0 | 2.46 Comm | 0.021585 | 0.021585 | 0.021585 | 0.0 | 2.75 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.10 Other | | 0.06576 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 41 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660572 -384.86871 -384.86871 -35.113314 -127.66241 114.80293 -92.48046 -384.86871 0 660600 -384.86888 -384.86888 -11.583842 -17.226149 -13.074833 -4.4505438 -384.86888 0 660700 -384.86889 -384.86889 -0.13740651 -0.12705893 -0.17328304 -0.11187757 -384.86889 0 660800 -384.86889 -384.86889 0.094375745 0.1528253 0.078754521 0.051547418 -384.86889 0 660900 -384.86889 -384.86889 -0.016663477 -0.027437085 -0.1037154 0.08116205 -384.86889 0 661000 -384.86889 -384.86889 -0.0005049489 0.0035811926 -0.004210104 -0.00088593524 -384.86889 0 661100 -384.86889 -384.86889 -2.9214763e-07 4.5325501e-06 -5.4114935e-06 2.5005328e-09 -384.86889 0 661144 -384.86889 -384.86889 -4.8877248e-07 1.8777049e-08 -6.1765167e-07 -8.6744282e-07 -384.86889 0 Loop time of 0.582225 on 1 procs for 572 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.868713405 -384.868892343 -384.868892343 Force two-norm initial, final = 0.236844 3.69309e-09 Force max component initial, final = 0.153519 1.04318e-09 Final line search alpha, max atom move = 1 1.04318e-09 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50381 | 0.50381 | 0.50381 | 0.0 | 86.53 Neigh | 0.011977 | 0.011977 | 0.011977 | 0.0 | 2.06 Comm | 0.016044 | 0.016044 | 0.016044 | 0.0 | 2.76 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.11 Other | | 0.04964 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661144 -384.86528 -384.86528 10.080246 -139.00413 137.80202 31.44284 -384.86528 0 661200 -384.86535 -384.86535 1.3296621 0.42014654 0.58053053 2.9883092 -384.86535 0 661300 -384.86535 -384.86535 0.37870074 -0.19223306 0.44766779 0.88066749 -384.86535 0 661400 -384.86535 -384.86535 0.48634356 0.12920941 1.2203806 0.10944063 -384.86535 0 661500 -384.86535 -384.86535 0.15868891 0.18435044 0.15673618 0.13498012 -384.86535 0 661600 -384.86535 -384.86535 -0.024223298 -0.04901608 -0.0086526767 -0.015001137 -384.86535 0 661700 -384.86535 -384.86535 -0.12935799 -0.084664017 -0.10596286 -0.19744711 -384.86535 0 661800 -384.86535 -384.86535 -0.039985743 -0.045287333 -0.056209581 -0.018460314 -384.86535 0 661900 -384.86535 -384.86535 -0.00020481271 -0.0054844068 -0.0027127517 0.0075827203 -384.86535 0 662000 -384.86535 -384.86535 -8.9712494e-06 -6.1588433e-06 -1.5592903e-05 -5.1620021e-06 -384.86535 0 662035 -384.86535 -384.86535 -6.7519508e-07 -1.1546235e-06 -1.2665899e-06 3.9562817e-07 -384.86535 0 Loop time of 0.876631 on 1 procs for 891 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.865275643 -384.865350477 -384.865350477 Force two-norm initial, final = 0.238862 4.88938e-09 Force max component initial, final = 0.167149 1.52267e-09 Final line search alpha, max atom move = 1 1.52267e-09 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7719 | 0.7719 | 0.7719 | 0.0 | 88.05 Neigh | 0.0044491 | 0.0044491 | 0.0044491 | 0.0 | 0.51 Comm | 0.023504 | 0.023504 | 0.023504 | 0.0 | 2.68 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.10 Other | | 0.07574 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 662035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662035 -384.84996 -384.84996 46.299847 -142.42039 150.37786 130.94207 -384.84996 0 662044 -384.85019 -384.85019 14.519091 1.6547616 45.442097 -3.5395839 -384.85019 0 Loop time of 0.0257158 on 1 procs for 9 steps with 116 atoms 108.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.849957339 -384.850191289 -384.850191289 Force two-norm initial, final = 0.297988 0.0566959 Force max component initial, final = 0.180828 0.0546364 Final line search alpha, max atom move = 2.75863e-06 1.50721e-07 Iterations, force evaluations = 9 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018669 | 0.018669 | 0.018669 | 0.0 | 72.60 Neigh | 0.0045059 | 0.0045059 | 0.0045059 | 0.0 | 17.52 Comm | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.09 Other | | 0.001652 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662044 -384.82627 -384.82627 88.20335 -134.13583 203.17918 195.5667 -384.82627 0 662056 -384.82669 -384.82669 101.62961 157.61185 -41.157642 188.43461 -384.82669 0 Loop time of 0.0342808 on 1 procs for 12 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.82627111 -384.82668633 -384.82668633 Force two-norm initial, final = 0.381217 0.301219 Force max component initial, final = 0.244332 0.226594 Final line search alpha, max atom move = 9.32735e-08 2.11352e-08 Iterations, force evaluations = 12 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024626 | 0.024626 | 0.024626 | 0.0 | 71.83 Neigh | 0.0062678 | 0.0062678 | 0.0062678 | 0.0 | 18.28 Comm | 0.0011704 | 0.0011704 | 0.0011704 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.09 Other | | 0.002185 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 662056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662056 -384.79926 -384.79926 186.12289 30.18361 104.83226 423.35281 -384.79926 0 662087 -384.8009 -384.8009 57.127132 88.227988 1.7832108 81.370198 -384.8009 0 Loop time of 0.062362 on 1 procs for 31 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.799261845 -384.800899325 -384.800899325 Force two-norm initial, final = 0.535922 0.145254 Force max component initial, final = 0.509093 0.106136 Final line search alpha, max atom move = 4.16298e-07 4.41841e-08 Iterations, force evaluations = 31 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041733 | 0.041733 | 0.041733 | 0.0 | 66.92 Neigh | 0.013986 | 0.013986 | 0.013986 | 0.0 | 22.43 Comm | 0.0024486 | 0.0024486 | 0.0024486 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.08 Other | | 0.004144 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 662087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662087 -384.77381 -384.77381 142.36962 -18.539954 130.33298 315.31583 -384.77381 0 662100 -384.7747 -384.7747 -92.041476 -124.91246 -54.686138 -96.525834 -384.7747 0 662200 -384.77541 -384.77541 -7.2765868 -11.214288 -5.8651764 -4.750296 -384.77541 0 662300 -384.77542 -384.77542 -2.6968934 -2.0696369 -1.6580254 -4.3630178 -384.77542 0 662400 -384.77543 -384.77543 -0.46195409 0.59960258 0.56583327 -2.5512981 -384.77543 0 662500 -384.77543 -384.77543 -0.00642945 0.40752293 0.022985781 -0.44979706 -384.77543 0 662600 -384.77543 -384.77543 -0.050356465 -0.13867236 -0.012592177 0.00019513901 -384.77543 0 662700 -384.77543 -384.77543 0.014727892 0.037834233 -0.0006923051 0.007041748 -384.77543 0 662800 -384.77543 -384.77543 -2.9989636e-06 -0.00072667761 0.00077013703 -5.2456319e-05 -384.77543 0 662900 -384.77543 -384.77543 -5.0234301e-08 -7.8968501e-08 -2.2704048e-08 -4.9030354e-08 -384.77543 0 662946 -384.77543 -384.77543 -1.9037492e-09 -6.051126e-10 -9.19918e-09 4.0930451e-09 -384.77543 0 Loop time of 0.861397 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 = -384.77380846 -384.775428434 -384.775428434 Force two-norm initial, final = 0.419762 1.40724e-11 Force max component initial, final = 0.379242 1.1066e-11 Final line search alpha, max atom move = 1 1.1066e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73135 | 0.73135 | 0.73135 | 0.0 | 84.90 Neigh | 0.033858 | 0.033858 | 0.033858 | 0.0 | 3.93 Comm | 0.024533 | 0.024533 | 0.024533 | 0.0 | 2.85 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.09 Other | | 0.07072 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 83 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662946 -384.75218 -384.75218 74.463576 -83.472579 103.99369 202.86962 -384.75218 0 663000 -384.75274 -384.75274 -0.79252031 0.68556146 0.75057988 -3.8137023 -384.75274 0 663100 -384.75275 -384.75275 -0.35877693 0.75328778 -1.6863753 -0.14324328 -384.75275 0 663200 -384.75275 -384.75275 -0.010973277 -0.0039452428 -0.02260136 -0.0063732288 -384.75275 0 663295 -384.75275 -384.75275 0.0037244301 0.0004380573 0.0061480941 0.004587139 -384.75275 0 Loop time of 0.360489 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 = -384.752180109 -384.752749909 -384.752749909 Force two-norm initial, final = 0.299411 9.60379e-06 Force max component initial, final = 0.244046 7.39614e-06 Final line search alpha, max atom move = 1 7.39614e-06 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30414 | 0.30414 | 0.30414 | 0.0 | 84.37 Neigh | 0.015712 | 0.015712 | 0.015712 | 0.0 | 4.36 Comm | 0.010334 | 0.010334 | 0.010334 | 0.0 | 2.87 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.09 Other | | 0.02992 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663295 -384.73446 -384.73446 59.50374 -58.27103 77.284814 159.49743 -384.73446 0 663300 -384.73461 -384.73461 14.2729 -65.686643 -137.67572 246.18106 -384.73461 0 663400 -384.73481 -384.73481 0.7239508 0.70349741 0.73811804 0.73023694 -384.73481 0 663500 -384.73481 -384.73481 0.19050881 0.11458899 0.25121836 0.20571909 -384.73481 0 663600 -384.73481 -384.73481 -0.00054876615 0.0015470176 0.0024207894 -0.0056141054 -384.73481 0 663700 -384.73481 -384.73481 9.6374392e-08 2.4856136e-05 -2.7481813e-05 2.9148011e-06 -384.73481 0 663800 -384.73481 -384.73481 -1.2341015e-08 -7.8233834e-09 -1.7071262e-08 -1.2128399e-08 -384.73481 0 663819 -384.73481 -384.73481 1.1671618e-09 1.2010163e-09 1.1838435e-09 1.1166255e-09 -384.73481 0 Loop time of 0.522475 on 1 procs for 524 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 = -384.734460143 -384.734810853 -384.734810853 Force two-norm initial, final = 0.230336 3.0169e-12 Force max component initial, final = 0.191892 1.44525e-12 Final line search alpha, max atom move = 1 1.44525e-12 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44866 | 0.44866 | 0.44866 | 0.0 | 85.87 Neigh | 0.014725 | 0.014725 | 0.014725 | 0.0 | 2.82 Comm | 0.014756 | 0.014756 | 0.014756 | 0.0 | 2.82 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.09 Other | | 0.04375 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 663819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663819 -384.72289 -384.72289 39.320101 -35.260838 49.095074 104.12607 -384.72289 0 663900 -384.72304 -384.72304 0.11466219 2.404608 -0.17180157 -1.8888199 -384.72304 0 664000 -384.72304 -384.72304 0.09143925 0.062727301 0.081075696 0.13051475 -384.72304 0 664100 -384.72305 -384.72305 0.048286763 0.0077589932 0.04158666 0.095514637 -384.72305 0 664200 -384.72305 -384.72305 0.0093561273 0.082816424 0.043749935 -0.098497978 -384.72305 0 664219 -384.72305 -384.72305 0.018984804 0.019611059 0.023861885 0.013481469 -384.72305 0 Loop time of 0.382837 on 1 procs for 400 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.72289251 -384.723045095 -384.723045095 Force two-norm initial, final = 0.148785 6.78435e-05 Force max component initial, final = 0.125285 2.87116e-05 Final line search alpha, max atom move = 1 2.87116e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32703 | 0.32703 | 0.32703 | 0.0 | 85.42 Neigh | 0.013296 | 0.013296 | 0.013296 | 0.0 | 3.47 Comm | 0.010819 | 0.010819 | 0.010819 | 0.0 | 2.83 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.10 Other | | 0.03123 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 664219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664219 -384.71856 -384.71856 14.900578 -14.607006 19.007402 40.301339 -384.71856 0 664300 -384.71859 -384.71859 -1.6141029 -1.7318476 -0.69732825 -2.4131329 -384.71859 0 664400 -384.71859 -384.71859 -0.51473288 -0.48048328 0.048698968 -1.1124143 -384.71859 0 664500 -384.71859 -384.71859 -0.41297035 -0.88999064 -0.087132598 -0.26178781 -384.71859 0 664600 -384.71859 -384.71859 0.00028560729 0.0032784495 0.0086641059 -0.011085733 -384.71859 0 664700 -384.71859 -384.71859 -0.00032292986 0.00062231311 4.1643793e-05 -0.0016327465 -384.71859 0 664800 -384.71859 -384.71859 -0.002655231 -0.0013255343 -0.002310091 -0.0043300676 -384.71859 0 664900 -384.71859 -384.71859 -4.7406966e-05 -0.00018389403 -3.6876094e-05 7.8549227e-05 -384.71859 0 665000 -384.71859 -384.71859 -8.665406e-09 4.147219e-07 4.9322896e-07 -9.3394708e-07 -384.71859 0 665100 -384.71859 -384.71859 1.1225972e-09 -3.0136642e-09 4.911241e-09 1.4702148e-09 -384.71859 0 665120 -384.71859 -384.71859 1.8839285e-08 1.1186176e-08 2.7613485e-08 1.7718196e-08 -384.71859 0 Loop time of 0.839807 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.718561943 -384.718589265 -384.718589265 Force two-norm initial, final = 0.0582406 4.17442e-11 Force max component initial, final = 0.0484937 3.3227e-11 Final line search alpha, max atom move = 1 3.3227e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73926 | 0.73926 | 0.73926 | 0.0 | 88.03 Neigh | 0.0051229 | 0.0051229 | 0.0051229 | 0.0 | 0.61 Comm | 0.022672 | 0.022672 | 0.022672 | 0.0 | 2.70 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.10 Other | | 0.07171 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 665120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665120 -384.72115 -384.72115 -8.1054025 8.2017612 -9.6866956 -22.831273 -384.72115 0 665200 -384.72116 -384.72116 0.65453281 0.6165358 -0.60743453 1.9544972 -384.72116 0 665300 -384.72116 -384.72116 0.21219233 0.37356296 0.25678151 0.0062325083 -384.72116 0 665400 -384.72116 -384.72116 0.27145039 -0.18933588 0.68025718 0.32342988 -384.72116 0 665500 -384.72116 -384.72116 0.16398734 0.14789643 0.16229583 0.18176976 -384.72116 0 665600 -384.72116 -384.72116 0.0012824142 -0.013594838 0.0018794413 0.01556264 -384.72116 0 665700 -384.72116 -384.72116 8.1959622e-07 -5.547043e-05 5.3336933e-05 4.5922858e-06 -384.72116 0 665800 -384.72116 -384.72116 4.8049301e-08 -8.3008006e-08 1.8851453e-07 3.8641383e-08 -384.72116 0 665821 -384.72116 -384.72116 -1.4651854e-06 5.2494289e-08 -1.0384849e-06 -3.4095655e-06 -384.72116 0 Loop time of 0.690005 on 1 procs for 701 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.721147791 -384.721159068 -384.721159068 Force two-norm initial, final = 0.0327223 4.29882e-09 Force max component initial, final = 0.027473 4.10279e-09 Final line search alpha, max atom move = 1 4.10279e-09 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6086 | 0.6086 | 0.6086 | 0.0 | 88.20 Neigh | 0.0015302 | 0.0015302 | 0.0015302 | 0.0 | 0.22 Comm | 0.018581 | 0.018581 | 0.018581 | 0.0 | 2.69 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.10 Other | | 0.06047 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665821 -384.73069 -384.73069 -30.997192 29.549792 -38.496311 -84.045057 -384.73069 0 665900 -384.73079 -384.73079 0.60425916 1.7296045 -0.89798563 0.98115864 -384.73079 0 666000 -384.73079 -384.73079 0.32822582 0.038404567 0.12055472 0.82571817 -384.73079 0 666100 -384.73079 -384.73079 0.41216911 0.37668695 0.3619128 0.49790759 -384.73079 0 666200 -384.73079 -384.73079 -0.0023969922 -0.012237411 0.0014932374 0.0035531975 -384.73079 0 666300 -384.73079 -384.73079 -0.00084456566 -0.0024440777 0.0016238102 -0.0017134295 -384.73079 0 666400 -384.73079 -384.73079 1.2936503e-05 0.00049256428 -0.00031144923 -0.00014230554 -384.73079 0 666500 -384.73079 -384.73079 1.6866379e-05 8.4803814e-06 3.7373889e-05 4.744868e-06 -384.73079 0 666600 -384.73079 -384.73079 -2.822198e-09 -3.2207384e-08 1.0364174e-08 1.3376616e-08 -384.73079 0 666630 -384.73079 -384.73079 -3.6966777e-10 -2.3961051e-09 3.0583431e-09 -1.7712414e-09 -384.73079 0 Loop time of 0.753474 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 = -384.730689718 -384.730792378 -384.730792378 Force two-norm initial, final = 0.119949 5.87649e-12 Force max component initial, final = 0.101131 3.67999e-12 Final line search alpha, max atom move = 1 3.67999e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65916 | 0.65916 | 0.65916 | 0.0 | 87.48 Neigh | 0.009249 | 0.009249 | 0.009249 | 0.0 | 1.23 Comm | 0.020575 | 0.020575 | 0.020575 | 0.0 | 2.73 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.09 Other | | 0.06365 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 666630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666630 -384.74654 -384.74654 -51.069022 51.273912 -65.529066 -138.95191 -384.74654 0 666700 -384.74681 -384.74681 -0.31279265 1.1953281 -0.43340406 -1.700302 -384.74681 0 666800 -384.74681 -384.74681 0.30408399 0.38953009 0.17542029 0.3473016 -384.74681 0 666900 -384.74681 -384.74681 0.034071589 0.15879732 -0.22979762 0.17321506 -384.74681 0 667000 -384.74681 -384.74681 0.011987057 0.081249346 0.10071499 -0.14600317 -384.74681 0 667100 -384.74681 -384.74681 0.0058916795 0.0049053431 0.002799913 0.0099697824 -384.74681 0 667200 -384.74681 -384.74681 -0.00018991296 -0.00015484337 -0.00018426005 -0.00023063547 -384.74681 0 667278 -384.74681 -384.74681 1.0521583e-07 1.1194148e-06 -2.668536e-07 -5.369137e-07 -384.74681 0 Loop time of 0.659987 on 1 procs for 648 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 = -384.746535563 -384.746813186 -384.746813186 Force two-norm initial, final = 0.19998 4.24231e-09 Force max component initial, final = 0.167192 1.34666e-09 Final line search alpha, max atom move = 1 1.34666e-09 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56192 | 0.56192 | 0.56192 | 0.0 | 85.14 Neigh | 0.023253 | 0.023253 | 0.023253 | 0.0 | 3.52 Comm | 0.018631 | 0.018631 | 0.018631 | 0.0 | 2.82 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.09 Other | | 0.05547 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667278 -384.76749 -384.76749 -66.462641 73.501181 -89.758506 -183.1306 -384.76749 0 667300 -384.76793 -384.76793 13.135153 19.323958 -6.433386 26.514886 -384.76793 0 667400 -384.76798 -384.76798 0.70258214 0.65300856 0.76177282 0.69296503 -384.76798 0 667500 -384.76798 -384.76798 -0.52811167 -0.8421359 -0.51230284 -0.22989625 -384.76798 0 667600 -384.76798 -384.76798 -0.021250686 -0.016778912 -0.038398576 -0.0085745713 -384.76798 0 667700 -384.76798 -384.76798 -0.00019076323 -0.00010662677 -0.00028735501 -0.00017830789 -384.76798 0 667791 -384.76798 -384.76798 -5.1880751e-09 -3.9137995e-09 -6.4731495e-09 -5.1772762e-09 -384.76798 0 Loop time of 0.515929 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 = -384.767493819 -384.767981637 -384.767981637 Force two-norm initial, final = 0.267477 1.20912e-11 Force max component initial, final = 0.220332 7.78789e-12 Final line search alpha, max atom move = 1 7.78789e-12 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4342 | 0.4342 | 0.4342 | 0.0 | 84.16 Neigh | 0.02312 | 0.02312 | 0.02312 | 0.0 | 4.48 Comm | 0.014806 | 0.014806 | 0.014806 | 0.0 | 2.87 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.09 Other | | 0.04323 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 49 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 : 667791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667791 -384.79193 -384.79193 -76.039748 94.039372 -110.30552 -211.8531 -384.79193 0 667800 -384.79259 -384.79259 3.6831863 -4.6909132 44.797131 -29.056659 -384.79259 0 667900 -384.79277 -384.79277 -0.3386473 -0.2377274 -0.54826447 -0.22995004 -384.79277 0 668000 -384.79277 -384.79277 0.28625962 0.062058167 0.017460321 0.77926038 -384.79277 0 668100 -384.79277 -384.79277 0.03397696 0.051847323 0.018853336 0.031230223 -384.79277 0 668200 -384.79277 -384.79277 0.0046651073 0.0033622153 0.003260733 0.0073723737 -384.79277 0 668300 -384.79277 -384.79277 1.5239403e-07 -1.8628672e-06 2.065095e-07 2.1135398e-06 -384.79277 0 668400 -384.79277 -384.79277 -6.8013041e-09 -1.7215088e-08 1.2366165e-08 -1.5554989e-08 -384.79277 0 668415 -384.79277 -384.79277 7.9227321e-09 9.6149429e-09 7.3616272e-09 6.7916263e-09 -384.79277 0 Loop time of 0.609747 on 1 procs for 624 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 = -384.791934 -384.792770217 -384.792770217 Force two-norm initial, final = 0.316406 2.11019e-11 Force max component initial, final = 0.254863 1.15631e-11 Final line search alpha, max atom move = 1 1.15631e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51137 | 0.51137 | 0.51137 | 0.0 | 83.87 Neigh | 0.030136 | 0.030136 | 0.030136 | 0.0 | 4.94 Comm | 0.017836 | 0.017836 | 0.017836 | 0.0 | 2.93 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.09 Other | | 0.04971 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668415 -384.81736 -384.81736 -76.61837 114.52036 -126.78395 -217.59151 -384.81736 0 668500 -384.81808 -384.81808 -0.4442534 -3.7202256 4.9743206 -2.5868552 -384.81808 0 668600 -384.81808 -384.81808 0.11500153 0.031974465 0.020916669 0.29211345 -384.81808 0 668700 -384.81808 -384.81808 0.10140607 0.30690051 0.041926897 -0.044609195 -384.81808 0 668800 -384.81808 -384.81808 -0.084463403 -0.15130848 0.088667214 -0.19074894 -384.81808 0 668900 -384.81808 -384.81808 -0.0001138302 0.0015875502 -0.0035878866 0.0016588458 -384.81808 0 668936 -384.81808 -384.81808 -9.5362692e-05 -0.00082952993 0.0016176808 -0.0010742389 -384.81808 0 Loop time of 0.51899 on 1 procs for 521 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.817360758 -384.818084838 -384.818084838 Force two-norm initial, final = 0.340412 2.60119e-06 Force max component initial, final = 0.261736 1.94594e-06 Final line search alpha, max atom move = 1 1.94594e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43645 | 0.43645 | 0.43645 | 0.0 | 84.10 Neigh | 0.023829 | 0.023829 | 0.023829 | 0.0 | 4.59 Comm | 0.015157 | 0.015157 | 0.015157 | 0.0 | 2.92 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.09 Other | | 0.04296 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668936 -384.84136 -384.84136 -72.027017 127.32252 -143.98001 -199.42357 -384.84136 0 669000 -384.84197 -384.84197 -1.2556446 -0.2621006 -2.9793429 -0.52549032 -384.84197 0 669100 -384.84199 -384.84199 -0.12896561 -0.28878438 1.32133 -1.4194425 -384.84199 0 669200 -384.84199 -384.84199 0.31470166 0.14653973 0.35837651 0.43918873 -384.84199 0 669300 -384.84199 -384.84199 0.023773622 -0.17469252 0.25952485 -0.013511465 -384.84199 0 669400 -384.84199 -384.84199 0.00030041615 -0.0072211703 -0.0027009969 0.010823416 -384.84199 0 669465 -384.84199 -384.84199 -0.0001314793 -0.00020129867 1.1753924e-05 -0.00020489316 -384.84199 0 Loop time of 0.546015 on 1 procs for 529 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.841359333 -384.841990944 -384.841990944 Force two-norm initial, final = 0.339657 3.7501e-07 Force max component initial, final = 0.239855 2.46462e-07 Final line search alpha, max atom move = 1 2.46462e-07 Iterations, force evaluations = 529 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45948 | 0.45948 | 0.45948 | 0.0 | 84.15 Neigh | 0.023471 | 0.023471 | 0.023471 | 0.0 | 4.30 Comm | 0.01598 | 0.01598 | 0.01598 | 0.0 | 2.93 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.10 Other | | 0.04646 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669465 -384.85978 -384.85978 -54.464946 134.70661 -148.06739 -150.03405 -384.85978 0 669500 -384.86049 -384.86049 -0.96939207 -1.6598738 -3.4669242 2.2186218 -384.86049 0 669600 -384.86051 -384.86051 0.58883762 -0.092747111 1.2984063 0.56085363 -384.86051 0 669700 -384.86051 -384.86051 -0.32392289 -0.67402737 0.079430902 -0.37717221 -384.86051 0 669800 -384.86051 -384.86051 -0.043434029 -0.040491793 -0.036047905 -0.05376239 -384.86051 0 669900 -384.86051 -384.86051 0.0017014905 0.0022992005 0.0011311143 0.0016741568 -384.86051 0 670000 -384.86051 -384.86051 1.2792202e-08 -1.1484977e-08 2.309629e-07 -1.8110132e-07 -384.86051 0 670100 -384.86051 -384.86051 4.2477209e-09 2.76279e-12 -2.7358791e-09 1.5476279e-08 -384.86051 0 670143 -384.86051 -384.86051 -9.2984331e-09 -1.6459072e-08 -4.6102197e-09 -6.8260079e-09 -384.86051 0 Loop time of 0.659945 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.859783269 -384.860511939 -384.860511939 Force two-norm initial, final = 0.305019 4.82828e-11 Force max component initial, final = 0.180434 1.97861e-11 Final line search alpha, max atom move = 1 1.97861e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56346 | 0.56346 | 0.56346 | 0.0 | 85.38 Neigh | 0.021157 | 0.021157 | 0.021157 | 0.0 | 3.21 Comm | 0.018761 | 0.018761 | 0.018761 | 0.0 | 2.84 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.09 Other | | 0.0558 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670143 -384.8679 -384.8679 -21.72528 138.26111 -139.96141 -63.475538 -384.8679 0 670200 -384.86802 -384.86802 0.49278227 0.27392435 0.545934 0.65848847 -384.86802 0 670300 -384.86802 -384.86802 0.48619834 1.0501661 0.90349766 -0.49506875 -384.86802 0 670400 -384.86802 -384.86802 0.39307782 0.68353812 0.37682795 0.11886738 -384.86802 0 670500 -384.86802 -384.86802 -2.0398811 -1.7724357 -2.2820845 -2.0651232 -384.86802 0 670600 -384.86802 -384.86802 2.2426488e-05 0.029472983 -0.046138942 0.016733238 -384.86802 0 670700 -384.86802 -384.86802 -9.0767197e-07 8.6248736e-07 1.4884885e-05 -1.8470389e-05 -384.86802 0 670800 -384.86802 -384.86802 9.6929022e-06 -1.3428878e-06 4.391303e-06 2.6030291e-05 -384.86802 0 670900 -384.86802 -384.86802 5.4809462e-08 4.3215383e-08 1.7439291e-07 -5.3179904e-08 -384.86802 0 671000 -384.86802 -384.86802 -2.8044373e-09 1.4828566e-09 -6.215878e-09 -3.6802904e-09 -384.86802 0 671033 -384.86802 -384.86802 -6.9724949e-10 -8.7153614e-10 -1.3002813e-09 8.0069012e-11 -384.86802 0 Loop time of 0.848368 on 1 procs for 890 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.867903688 -384.868024962 -384.868024962 Force two-norm initial, final = 0.249701 2.99805e-12 Force max component initial, final = 0.168307 1.56398e-12 Final line search alpha, max atom move = 1 1.56398e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74058 | 0.74058 | 0.74058 | 0.0 | 87.29 Neigh | 0.0095673 | 0.0095673 | 0.0095673 | 0.0 | 1.13 Comm | 0.023596 | 0.023596 | 0.023596 | 0.0 | 2.78 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.11 Other | | 0.07352 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671033 -384.86155 -384.86155 20.543618 130.3296 -122.63656 53.937812 -384.86155 0 671100 -384.86164 -384.86164 0.44168321 0.36735463 0.4334594 0.5242356 -384.86164 0 671200 -384.86164 -384.86164 0.035146959 0.33019385 -0.0069432617 -0.21780971 -384.86164 0 671300 -384.86164 -384.86164 0.0010162792 0.001074333 0.0014244029 0.00055010165 -384.86164 0 671400 -384.86164 -384.86164 1.1217255e-06 -8.3876133e-07 -2.5470755e-06 6.7510133e-06 -384.86164 0 671500 -384.86164 -384.86164 3.5520614e-09 -4.7027144e-08 4.4856364e-08 1.2826964e-08 -384.86164 0 671525 -384.86164 -384.86164 3.2655845e-09 3.7123359e-09 3.8422593e-09 2.2421585e-09 -384.86164 0 Loop time of 0.479982 on 1 procs for 492 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.861546549 -384.861641283 -384.861641283 Force two-norm initial, final = 0.225784 8.0292e-12 Force max component initial, final = 0.15672 4.62159e-12 Final line search alpha, max atom move = 1 4.62159e-12 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41552 | 0.41552 | 0.41552 | 0.0 | 86.57 Neigh | 0.0091684 | 0.0091684 | 0.0091684 | 0.0 | 1.91 Comm | 0.013448 | 0.013448 | 0.013448 | 0.0 | 2.80 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.10 Other | | 0.04128 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 671525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671525 -384.83867 -384.83867 70.725043 119.24447 -99.127801 192.05846 -384.83867 0 671600 -384.83923 -384.83923 -0.45821266 -0.99946785 -0.53362297 0.15845284 -384.83923 0 671700 -384.83923 -384.83923 -0.26352246 -0.26971395 -0.50339986 -0.017453563 -384.83923 0 671800 -384.83923 -384.83923 0.0030773145 0.002048617 0.0035955208 0.0035878056 -384.83923 0 671900 -384.83923 -384.83923 -2.569797e-07 6.6801658e-05 -4.4232775e-05 -2.3339822e-05 -384.83923 0 671976 -384.83923 -384.83923 -1.4562051e-09 -7.43492e-09 3.9581529e-09 -8.9184822e-10 -384.83923 0 Loop time of 0.438569 on 1 procs for 451 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.838672054 -384.839234732 -384.839234732 Force two-norm initial, final = 0.303946 1.47708e-11 Force max component initial, final = 0.230955 8.94036e-12 Final line search alpha, max atom move = 1 8.94036e-12 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36889 | 0.36889 | 0.36889 | 0.0 | 84.11 Neigh | 0.020154 | 0.020154 | 0.020154 | 0.0 | 4.60 Comm | 0.012862 | 0.012862 | 0.012862 | 0.0 | 2.93 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.02 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.10 Other | | 0.03614 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671976 -384.80089 -384.80089 116.92019 89.654219 -68.658785 329.76514 -384.80089 0 672000 -384.8021 -384.8021 -8.1780248 -2.8744276 0.11856561 -21.778212 -384.8021 0 672100 -384.80224 -384.80224 -0.74615488 -0.38888535 -2.8409884 0.99140909 -384.80224 0 672200 -384.80225 -384.80225 -0.21296024 -0.20327788 0.44963485 -0.8852377 -384.80225 0 672300 -384.80225 -384.80225 -0.033528867 -0.16057857 0.041409497 0.018582477 -384.80225 0 672318 -384.80225 -384.80225 -0.037712597 -0.050769988 -0.037886625 -0.024481178 -384.80225 0 Loop time of 0.344267 on 1 procs for 342 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.80088821 -384.802245906 -384.802245906 Force two-norm initial, final = 0.433536 9.20024e-05 Force max component initial, final = 0.396588 6.10675e-05 Final line search alpha, max atom move = 1 6.10675e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28011 | 0.28011 | 0.28011 | 0.0 | 81.36 Neigh | 0.025948 | 0.025948 | 0.025948 | 0.0 | 7.54 Comm | 0.010469 | 0.010469 | 0.010469 | 0.0 | 3.04 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.08 Other | | 0.02737 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672318 -384.75023 -384.75023 160.00998 61.739206 -37.040981 455.33172 -384.75023 0 672400 -384.75297 -384.75297 8.0202379 -0.91675218 2.8981278 22.079338 -384.75297 0 672500 -384.753 -384.753 -0.34971437 -0.6736698 0.15300197 -0.52847527 -384.753 0 672600 -384.753 -384.753 -0.25035891 -0.49079906 -0.099655982 -0.16062168 -384.753 0 672700 -384.753 -384.753 -0.26350366 -0.62071406 0.4417072 -0.61150413 -384.753 0 672800 -384.753 -384.753 0.00064096291 -0.0098093586 -0.035896492 0.047628739 -384.753 0 672900 -384.753 -384.753 0.00095798714 0.00086224347 -0.00020163163 0.0022133496 -384.753 0 673000 -384.753 -384.753 1.5480452e-07 1.9264175e-06 1.4014841e-06 -2.863488e-06 -384.753 0 673100 -384.753 -384.753 5.4403925e-08 7.6666368e-08 3.3480751e-08 5.3064657e-08 -384.753 0 673138 -384.753 -384.753 -3.3730177e-09 1.8587734e-09 -1.1862533e-08 -1.1529353e-10 -384.753 0 Loop time of 0.74725 on 1 procs for 820 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 = -384.750227372 -384.752996791 -384.752996791 Force two-norm initial, final = 0.574441 1.69341e-11 Force max component initial, final = 0.547687 1.42736e-11 Final line search alpha, max atom move = 1 1.42736e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63774 | 0.63774 | 0.63774 | 0.0 | 85.34 Neigh | 0.027302 | 0.027302 | 0.027302 | 0.0 | 3.65 Comm | 0.0218 | 0.0218 | 0.0218 | 0.0 | 2.92 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.09 Other | | 0.05958 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673138 -384.69159 -384.69159 191.81074 36.405651 -8.3486625 547.37524 -384.69159 0 673200 -384.69533 -384.69533 -3.2907084 -1.6480423 -0.79831312 -7.4257698 -384.69533 0 673300 -384.69546 -384.69546 -0.16711798 -0.61797783 0.17375258 -0.057128702 -384.69546 0 673400 -384.69546 -384.69546 0.058387611 -0.71167789 0.06054456 0.82629617 -384.69546 0 673500 -384.69546 -384.69546 0.0016831389 -0.0029502027 -0.0011445372 0.0091441566 -384.69546 0 673600 -384.69546 -384.69546 0.0035410996 0.0039267057 0.0037124586 0.0029841346 -384.69546 0 673700 -384.69546 -384.69546 9.0589077e-08 9.9463579e-08 7.1622061e-08 1.0068159e-07 -384.69546 0 673800 -384.69546 -384.69546 -1.49951e-09 -2.4596731e-09 -2.3248553e-09 2.859986e-10 -384.69546 0 673842 -384.69546 -384.69546 -1.59065e-08 -1.9211158e-08 -1.2828091e-08 -1.568025e-08 -384.69546 0 Loop time of 0.706678 on 1 procs for 704 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.691586925 -384.69545761 -384.69545761 Force two-norm initial, final = 0.683681 3.3697e-11 Force max component initial, final = 0.658549 2.31237e-11 Final line search alpha, max atom move = 1 2.31237e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59243 | 0.59243 | 0.59243 | 0.0 | 83.83 Neigh | 0.034564 | 0.034564 | 0.034564 | 0.0 | 4.89 Comm | 0.020604 | 0.020604 | 0.020604 | 0.0 | 2.92 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.09 Other | | 0.05831 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 85 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673842 -384.62977 -384.62977 209.0591 12.944027 14.434868 599.79839 -384.62977 0 673900 -384.63417 -384.63417 -24.642339 -10.617663 -37.571798 -25.737556 -384.63417 0 674000 -384.63428 -384.63428 -0.61118053 -1.5397724 -1.0118016 0.71803239 -384.63428 0 674100 -384.63429 -384.63429 -0.043664136 0.1837748 0.26773327 -0.58250048 -384.63429 0 674141 -384.63429 -384.63429 -0.0034458906 -0.028786105 0.058765826 -0.040317393 -384.63429 0 Loop time of 0.337713 on 1 procs for 299 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 = -384.62976752 -384.634291289 -384.634291289 Force two-norm initial, final = 0.747397 9.37239e-05 Force max component initial, final = 0.721824 7.07456e-05 Final line search alpha, max atom move = 1 7.07456e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26221 | 0.26221 | 0.26221 | 0.0 | 77.64 Neigh | 0.037636 | 0.037636 | 0.037636 | 0.0 | 11.14 Comm | 0.010983 | 0.010983 | 0.010983 | 0.0 | 3.25 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.09 Other | | 0.0265 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 85 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674141 -384.5688 -384.5688 213.02091 -4.896707 30.351562 613.60788 -384.5688 0 674200 -384.5733 -384.5733 37.558531 28.090794 90.903033 -6.3182338 -384.5733 0 674300 -384.57343 -384.57343 0.59285947 0.60937933 0.59383548 0.57536361 -384.57343 0 674400 -384.57343 -384.57343 -0.45819545 -0.69577282 -0.77455666 0.095743144 -384.57343 0 674500 -384.57343 -384.57343 0.21139091 0.20730896 0.19489308 0.23197068 -384.57343 0 674600 -384.57343 -384.57343 -0.065077025 -0.081831595 -0.037536699 -0.075862781 -384.57343 0 674700 -384.57343 -384.57343 -0.0006488266 0.039012235 -0.028518309 -0.012440406 -384.57343 0 674800 -384.57343 -384.57343 0.019650423 0.0072715292 0.052464804 -0.00078506532 -384.57343 0 674900 -384.57343 -384.57343 -0.00063939403 -0.00085931182 -0.00069319184 -0.00036567844 -384.57343 0 675000 -384.57343 -384.57343 -6.2616657e-07 -5.1591346e-07 -5.1810921e-07 -8.4447704e-07 -384.57343 0 675020 -384.57343 -384.57343 1.0125281e-08 1.4123334e-08 9.2734023e-09 6.9791075e-09 -384.57343 0 Loop time of 0.907519 on 1 procs for 879 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.568795236 -384.573433057 -384.573433057 Force two-norm initial, final = 0.76463 2.79728e-11 Force max component initial, final = 0.738681 1.70118e-11 Final line search alpha, max atom move = 1 1.70118e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76241 | 0.76241 | 0.76241 | 0.0 | 84.01 Neigh | 0.040958 | 0.040958 | 0.040958 | 0.0 | 4.51 Comm | 0.026625 | 0.026625 | 0.026625 | 0.0 | 2.93 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.10 Other | | 0.07648 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 88 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675020 -384.51157 -384.51157 205.94313 -16.595094 39.573095 594.85139 -384.51157 0 675100 -384.51583 -384.51583 -1.774909 -20.334777 3.4550008 11.555049 -384.51583 0 675200 -384.51587 -384.51587 -0.11995603 -0.17888582 0.16180504 -0.34278732 -384.51587 0 675300 -384.51587 -384.51587 -0.4902777 -0.0026733696 -1.058896 -0.40926378 -384.51587 0 675400 -384.51587 -384.51587 0.059973829 0.46345939 0.12234818 -0.40588608 -384.51587 0 675500 -384.51587 -384.51587 0.00086726534 0.0005825628 0.0025459624 -0.00052672917 -384.51587 0 675600 -384.51587 -384.51587 0.00036234441 0.0003843054 0.00046404917 0.00023867865 -384.51587 0 675700 -384.51587 -384.51587 1.031884e-06 1.7440228e-07 1.5268141e-06 1.3944356e-06 -384.51587 0 675800 -384.51587 -384.51587 8.5501083e-09 2.9668015e-08 -5.7677098e-09 1.7500193e-09 -384.51587 0 675804 -384.51587 -384.51587 7.3421731e-09 1.0388386e-08 1.0080402e-08 1.5577309e-09 -384.51587 0 Loop time of 0.775623 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.51157069 -384.515866819 -384.515866819 Force two-norm initial, final = 0.74174 2.69948e-11 Force max component initial, final = 0.716348 1.25171e-11 Final line search alpha, max atom move = 1 1.25171e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66302 | 0.66302 | 0.66302 | 0.0 | 85.48 Neigh | 0.024714 | 0.024714 | 0.024714 | 0.0 | 3.19 Comm | 0.022009 | 0.022009 | 0.022009 | 0.0 | 2.84 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.09 Other | | 0.06499 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675804 -384.50651 -384.50651 31.880394 12.130103 -8.907391 92.418469 -384.50651 0 675900 -384.50662 -384.50662 0.063798116 1.5390413 -1.3086388 -0.039008151 -384.50662 0 676000 -384.50662 -384.50662 0.017901949 0.062282551 -0.14268589 0.13410918 -384.50662 0 676100 -384.50662 -384.50662 0.0025816919 0.004312476 0.0021922213 0.0012403785 -384.50662 0 676200 -384.50662 -384.50662 3.2082232e-07 7.9067942e-05 2.0410927e-05 -9.8516402e-05 -384.50662 0 676291 -384.50662 -384.50662 -1.3683578e-08 -1.2862315e-08 -2.1938789e-08 -6.2496287e-09 -384.50662 0 Loop time of 0.483549 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 = -384.506508046 -384.506617869 -384.506617869 Force two-norm initial, final = 0.116322 3.35876e-11 Force max component initial, final = 0.111333 2.64311e-11 Final line search alpha, max atom move = 1 2.64311e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4162 | 0.4162 | 0.4162 | 0.0 | 86.07 Neigh | 0.010833 | 0.010833 | 0.010833 | 0.0 | 2.24 Comm | 0.013435 | 0.013435 | 0.013435 | 0.0 | 2.78 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.0015843 | 0.0015843 | 0.0015843 | 0.0 | 0.33 Other | | 0.0414 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 676291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676291 -384.45021 -384.45021 193.05507 -20.534519 41.333685 558.36606 -384.45021 0 676300 -384.45294 -384.45294 -25.761492 -81.978176 14.263076 -9.5693765 -384.45294 0 676400 -384.45394 -384.45394 -1.3378776 -3.6147615 3.7351135 -4.1339847 -384.45394 0 676500 -384.45395 -384.45395 -0.96849387 0.96519562 0.53643061 -4.4071078 -384.45395 0 676600 -384.45395 -384.45395 -0.10525129 -0.19425697 -0.013688193 -0.10780871 -384.45395 0 676700 -384.45395 -384.45395 -0.050065163 0.38246444 -0.036271041 -0.49638888 -384.45395 0 676800 -384.45395 -384.45395 0.01235419 0.01311333 0.015506451 0.0084427881 -384.45395 0 676900 -384.45395 -384.45395 0.0016991099 0.00060809773 0.0014637167 0.0030255153 -384.45395 0 677000 -384.45395 -384.45395 3.2603505e-07 -2.173378e-05 2.4299008e-05 -1.587123e-06 -384.45395 0 677100 -384.45395 -384.45395 -3.0799965e-06 3.8314539e-06 4.5232668e-06 -1.759471e-05 -384.45395 0 677200 -384.45395 -384.45395 -2.278469e-07 -1.4233987e-07 -1.3519178e-07 -4.0600903e-07 -384.45395 0 677275 -384.45395 -384.45395 5.5299911e-09 2.0462947e-09 1.7533294e-09 1.2790349e-08 -384.45395 0 Loop time of 0.989942 on 1 procs for 984 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 = -384.45021216 -384.453953151 -384.453953151 Force two-norm initial, final = 0.696344 2.19683e-11 Force max component initial, final = 0.672684 1.54067e-11 Final line search alpha, max atom move = 1 1.54067e-11 Iterations, force evaluations = 984 1967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83721 | 0.83721 | 0.83721 | 0.0 | 84.57 Neigh | 0.041341 | 0.041341 | 0.041341 | 0.0 | 4.18 Comm | 0.028414 | 0.028414 | 0.028414 | 0.0 | 2.87 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.03 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.09 Other | | 0.08177 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677275 -384.40547 -384.40547 169.62129 -25.906026 40.428177 494.34173 -384.40547 0 677300 -384.4079 -384.4079 35.115313 22.710974 46.633408 36.001557 -384.4079 0 677400 -384.40821 -384.40821 -9.5635161 -7.2968542 -13.714259 -7.6794352 -384.40821 0 677500 -384.40822 -384.40822 -0.15351283 -0.37689412 -0.13888369 0.05523932 -384.40822 0 677600 -384.40822 -384.40822 0.0019756495 -0.10401939 0.059618824 0.050327512 -384.40822 0 677700 -384.40822 -384.40822 -0.0079230662 -0.011511432 -0.029060595 0.016802828 -384.40822 0 677800 -384.40822 -384.40822 0.00016752682 0.00059077478 0.00027765921 -0.00036585353 -384.40822 0 677900 -384.40822 -384.40822 -8.0757419e-06 -4.9136113e-05 -8.4314137e-05 0.00010922302 -384.40822 0 678000 -384.40822 -384.40822 7.4987974e-07 1.2417236e-06 1.530335e-06 -5.2241939e-07 -384.40822 0 678081 -384.40822 -384.40822 1.4329664e-08 2.6665714e-08 1.3746675e-08 2.5766023e-09 -384.40822 0 Loop time of 0.814581 on 1 procs for 806 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 = -384.405465889 -384.40822036 -384.40822036 Force two-norm initial, final = 0.61696 3.63872e-11 Force max component initial, final = 0.595755 3.2151e-11 Final line search alpha, max atom move = 1 3.2151e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68584 | 0.68584 | 0.68584 | 0.0 | 84.19 Neigh | 0.036775 | 0.036775 | 0.036775 | 0.0 | 4.51 Comm | 0.023402 | 0.023402 | 0.023402 | 0.0 | 2.87 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.09 Other | | 0.06765 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678081 -384.36771 -384.36771 144.81309 -23.916941 37.370491 420.98571 -384.36771 0 678100 -384.36954 -384.36954 17.146381 -52.46705 89.976821 13.929373 -384.36954 0 678200 -384.36983 -384.36983 -5.2945971 -12.003287 -2.8400591 -1.0404454 -384.36983 0 678300 -384.36984 -384.36984 0.51824083 0.45262877 0.54013803 0.56195568 -384.36984 0 678400 -384.36984 -384.36984 0.041027672 0.053453299 0.040048447 0.02958127 -384.36984 0 678500 -384.36984 -384.36984 0.043915033 0.04741897 0.047187193 0.037138935 -384.36984 0 678600 -384.36984 -384.36984 1.653626e-06 1.1777099e-05 5.3042622e-06 -1.2120483e-05 -384.36984 0 678700 -384.36984 -384.36984 1.0536617e-05 9.2487397e-06 7.8595172e-06 1.4501594e-05 -384.36984 0 678783 -384.36984 -384.36984 -1.082531e-08 -5.6337823e-09 -2.137708e-08 -5.4650671e-09 -384.36984 0 Loop time of 0.688588 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 = -384.367711742 -384.369835701 -384.369835701 Force two-norm initial, final = 0.525625 5.28669e-11 Force max component initial, final = 0.507509 2.5777e-11 Final line search alpha, max atom move = 1 2.5777e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58102 | 0.58102 | 0.58102 | 0.0 | 84.38 Neigh | 0.030761 | 0.030761 | 0.030761 | 0.0 | 4.47 Comm | 0.019871 | 0.019871 | 0.019871 | 0.0 | 2.89 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.09 Other | | 0.05613 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678783 -384.33757 -384.33757 117.5256 -20.911322 31.853806 341.63432 -384.33757 0 678800 -384.33873 -384.33873 43.848648 70.158693 55.244712 6.1425395 -384.33873 0 678900 -384.33897 -384.33897 0.58244712 0.95805484 3.3174984 -2.5282118 -384.33897 0 679000 -384.33898 -384.33898 -0.68724579 -0.73560151 -0.82242646 -0.50370941 -384.33898 0 679100 -384.33898 -384.33898 -0.069981452 0.031565409 -0.063694238 -0.17781553 -384.33898 0 679200 -384.33898 -384.33898 0.063070674 0.08262574 0.026406984 0.080179297 -384.33898 0 679300 -384.33898 -384.33898 0.023855266 0.034870422 0.011747581 0.024947794 -384.33898 0 679400 -384.33898 -384.33898 0.0060858782 0.0011113774 0.0087717486 0.0083745086 -384.33898 0 679477 -384.33898 -384.33898 -0.012552218 0.015403013 -0.034841618 -0.01821805 -384.33898 0 Loop time of 0.711322 on 1 procs for 694 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.337570266 -384.338976814 -384.338976814 Force two-norm initial, final = 0.426697 5.30805e-05 Force max component initial, final = 0.411963 4.20227e-05 Final line search alpha, max atom move = 1 4.20227e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60161 | 0.60161 | 0.60161 | 0.0 | 84.58 Neigh | 0.029277 | 0.029277 | 0.029277 | 0.0 | 4.12 Comm | 0.020378 | 0.020378 | 0.020378 | 0.0 | 2.86 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.09 Other | | 0.05926 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19516 ave 19516 max 19516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19516 Ave neighs/atom = 168.241 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679477 -384.31524 -384.31524 87.696492 -18.147408 24.278042 256.95884 -384.31524 0 679500 -384.31596 -384.31596 -49.890005 -28.457614 -81.662043 -39.550357 -384.31596 0 679600 -384.31605 -384.31605 0.06138399 -1.4377504 -0.17943416 1.8013366 -384.31605 0 679700 -384.31606 -384.31606 0.32159736 0.054304992 0.16276394 0.74772314 -384.31606 0 679800 -384.31606 -384.31606 0.082202031 0.21814871 0.095236668 -0.066779291 -384.31606 0 679900 -384.31606 -384.31606 0.12063557 0.13732509 0.040679335 0.18390228 -384.31606 0 680000 -384.31606 -384.31606 0.021931082 0.0032353596 0.0178031 0.044754787 -384.31606 0 680100 -384.31606 -384.31606 0.011932122 0.0070204733 0.001642228 0.027133663 -384.31606 0 680200 -384.31606 -384.31606 -8.1413397e-06 -1.3253865e-05 -9.1559106e-07 -1.0254563e-05 -384.31606 0 680300 -384.31606 -384.31606 9.2757544e-10 -4.8999361e-08 8.3833108e-08 -3.2051021e-08 -384.31606 0 680324 -384.31606 -384.31606 -9.3283653e-09 -7.1847324e-09 -6.23206e-09 -1.4568304e-08 -384.31606 0 Loop time of 0.832703 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.315244369 -384.316055134 -384.316055134 Force two-norm initial, final = 0.32122 2.76525e-11 Force max component initial, final = 0.309928 1.75705e-11 Final line search alpha, max atom move = 1 1.75705e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7186 | 0.7186 | 0.7186 | 0.0 | 86.30 Neigh | 0.020684 | 0.020684 | 0.020684 | 0.0 | 2.48 Comm | 0.023127 | 0.023127 | 0.023127 | 0.0 | 2.78 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.11 Other | | 0.0692 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680324 -384.3001 -384.3001 59.715432 -12.029212 17.014777 174.16073 -384.3001 0 680400 -384.30047 -384.30047 -7.1734884 -4.191732 -7.6229867 -9.7057464 -384.30047 0 680500 -384.30048 -384.30048 -0.013789871 0.012148794 0.01238333 -0.065901737 -384.30048 0 680600 -384.30048 -384.30048 -0.0035510472 0.0098309625 0.0026244093 -0.023108513 -384.30048 0 680700 -384.30048 -384.30048 -0.080819259 -0.084368292 -0.071763236 -0.08632625 -384.30048 0 680800 -384.30048 -384.30048 0.00010952149 7.5674599e-05 0.00013934098 0.00011354889 -384.30048 0 680900 -384.30048 -384.30048 1.250962e-07 4.6200793e-08 1.4161259e-07 1.8747521e-07 -384.30048 0 681000 -384.30048 -384.30048 5.5117445e-08 1.6648441e-08 8.3299791e-08 6.5404103e-08 -384.30048 0 681069 -384.30048 -384.30048 1.8413891e-09 -2.1786917e-09 7.0138977e-10 7.0014692e-09 -384.30048 0 Loop time of 0.739949 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.300103445 -384.300482915 -384.300482915 Force two-norm initial, final = 0.217799 1.99141e-11 Force max component initial, final = 0.210099 8.44597e-12 Final line search alpha, max atom move = 1 8.44597e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64035 | 0.64035 | 0.64035 | 0.0 | 86.54 Neigh | 0.016187 | 0.016187 | 0.016187 | 0.0 | 2.19 Comm | 0.020381 | 0.020381 | 0.020381 | 0.0 | 2.75 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.10 Other | | 0.06219 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681069 -384.29155 -384.29155 33.861589 -4.1427981 9.6731498 96.054416 -384.29155 0 681100 -384.29166 -384.29166 -2.8892375 -5.3082914 -0.56888749 -2.7905335 -384.29166 0 681200 -384.29167 -384.29167 0.24880203 0.31448818 0.10823497 0.32368294 -384.29167 0 681300 -384.29167 -384.29167 0.16963608 0.022878682 0.25078669 0.23524286 -384.29167 0 681400 -384.29167 -384.29167 0.077141051 -0.0020298975 0.12467015 0.1087829 -384.29167 0 681495 -384.29167 -384.29167 -0.0087028165 0.06025966 -0.068561601 -0.017806509 -384.29167 0 Loop time of 0.438769 on 1 procs for 426 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 = -384.291554453 -384.291671122 -384.291671122 Force two-norm initial, final = 0.119928 0.00011488 Force max component initial, final = 0.11589 8.27247e-05 Final line search alpha, max atom move = 1 8.27247e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37682 | 0.37682 | 0.37682 | 0.0 | 85.88 Neigh | 0.011179 | 0.011179 | 0.011179 | 0.0 | 2.55 Comm | 0.012992 | 0.012992 | 0.012992 | 0.0 | 2.96 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.09 Other | | 0.0373 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 681495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681495 -384.29024 -384.29024 5.5203414 1.0428717 1.3139544 14.204198 -384.29024 0 681500 -384.29024 -384.29024 -31.899978 -31.323125 -31.211508 -33.165302 -384.29024 0 681600 -384.29025 -384.29025 0.045745393 -0.056170233 -0.10407138 0.29747779 -384.29025 0 681700 -384.29025 -384.29025 0.0025712317 -0.0049526885 0.0033754909 0.0092908926 -384.29025 0 681800 -384.29025 -384.29025 0.00031994507 -0.00078293312 0.0010274496 0.00071531875 -384.29025 0 681881 -384.29025 -384.29025 -3.9039489e-07 -3.7999224e-07 -4.915406e-07 -2.9965183e-07 -384.29025 0 Loop time of 0.379394 on 1 procs for 386 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 = -384.290237204 -384.29024667 -384.29024667 Force two-norm initial, final = 0.0189192 5.32872e-09 Force max component initial, final = 0.0171385 1.36728e-09 Final line search alpha, max atom move = 0.5 6.83638e-10 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33119 | 0.33119 | 0.33119 | 0.0 | 87.29 Neigh | 0.004653 | 0.004653 | 0.004653 | 0.0 | 1.23 Comm | 0.010273 | 0.010273 | 0.010273 | 0.0 | 2.71 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.09 Other | | 0.03286 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681881 -384.29654 -384.29654 -23.958167 4.9281797 -7.8706653 -68.932015 -384.29654 0 681900 -384.29659 -384.29659 12.31295 20.115801 -7.1154484 23.938498 -384.29659 0 682000 -384.2966 -384.2966 -0.29526994 -0.83250158 0.235545 -0.28885323 -384.2966 0 682100 -384.2966 -384.2966 -0.049057143 -0.09760532 0.046710571 -0.096276681 -384.2966 0 682200 -384.2966 -384.2966 0.0013399827 0.0098272313 0.003781868 -0.0095891511 -384.2966 0 682300 -384.2966 -384.2966 7.2343564e-08 -1.6911058e-07 -5.1426934e-07 9.0041061e-07 -384.2966 0 682400 -384.2966 -384.2966 -4.5991724e-10 2.0158454e-09 4.3109607e-10 -3.8266932e-09 -384.2966 0 682431 -384.2966 -384.2966 2.5913556e-10 2.2050737e-09 1.0959439e-09 -2.5236109e-09 -384.2966 0 Loop time of 0.52293 on 1 procs for 550 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.296536309 -384.29660266 -384.29660266 Force two-norm initial, final = 0.0864925 4.82508e-12 Force max component initial, final = 0.083173 3.04501e-12 Final line search alpha, max atom move = 1 3.04501e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4556 | 0.4556 | 0.4556 | 0.0 | 87.12 Neigh | 0.0084877 | 0.0084877 | 0.0084877 | 0.0 | 1.62 Comm | 0.014814 | 0.014814 | 0.014814 | 0.0 | 2.83 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.10 Other | | 0.04339 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682431 -384.31011 -384.31011 -51.352148 9.4304699 -15.867213 -147.6197 -384.31011 0 682500 -384.31039 -384.31039 2.040409 -1.2438501 5.3923708 1.9727063 -384.31039 0 682600 -384.3104 -384.3104 0.57790339 0.77194107 1.3098329 -0.34806378 -384.3104 0 682700 -384.3104 -384.3104 0.59625329 1.8329079 0.1728015 -0.21694954 -384.3104 0 682800 -384.3104 -384.3104 -0.066924237 -0.094857377 -0.12643533 0.020519995 -384.3104 0 682900 -384.3104 -384.3104 -0.00033648612 0.0052440724 -0.0077914011 0.0015378703 -384.3104 0 683000 -384.3104 -384.3104 4.0781786e-06 6.3872449e-06 3.9199438e-06 1.9273471e-06 -384.3104 0 683100 -384.3104 -384.3104 -1.5117429e-07 -1.561813e-07 -1.5311572e-07 -1.4422584e-07 -384.3104 0 683200 -384.3104 -384.3104 -3.7828683e-09 4.9995912e-09 1.3025462e-08 -2.9373658e-08 -384.3104 0 683243 -384.3104 -384.3104 -2.423324e-08 -3.9700084e-08 -1.2282397e-08 -2.0717241e-08 -384.3104 0 Loop time of 0.78445 on 1 procs for 812 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 = -384.310114446 -384.31039891 -384.31039891 Force two-norm initial, final = 0.184608 5.63443e-11 Force max component initial, final = 0.178108 4.78925e-11 Final line search alpha, max atom move = 1 4.78925e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6853 | 0.6853 | 0.6853 | 0.0 | 87.36 Neigh | 0.011617 | 0.011617 | 0.011617 | 0.0 | 1.48 Comm | 0.021388 | 0.021388 | 0.021388 | 0.0 | 2.73 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.10 Other | | 0.06525 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 683243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683243 -384.33085 -384.33085 -77.193319 13.99577 -22.106857 -223.46887 -384.33085 0 683300 -384.33148 -384.33148 17.200357 36.71836 12.724063 2.158648 -384.33148 0 683400 -384.3315 -384.3315 -0.54381829 -3.0784616 0.55698249 0.8900242 -384.3315 0 683500 -384.3315 -384.3315 -0.026301752 0.033819074 -0.056383648 -0.056340681 -384.3315 0 683600 -384.3315 -384.3315 -0.064263585 -0.08749276 -0.042925012 -0.062372984 -384.3315 0 683700 -384.3315 -384.3315 0.00011404132 -0.00051491292 0.00082704849 2.9988395e-05 -384.3315 0 683800 -384.3315 -384.3315 1.3567173e-06 2.0469005e-06 2.3589184e-07 1.7873597e-06 -384.3315 0 683815 -384.3315 -384.3315 2.7805879e-07 8.0173063e-07 9.0910832e-07 -8.7666257e-07 -384.3315 0 Loop time of 0.559895 on 1 procs for 572 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 = -384.330846467 -384.331499455 -384.331499455 Force two-norm initial, final = 0.279151 1.93788e-09 Force max component initial, final = 0.269593 1.09659e-09 Final line search alpha, max atom move = 1 1.09659e-09 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47723 | 0.47723 | 0.47723 | 0.0 | 85.23 Neigh | 0.020964 | 0.020964 | 0.020964 | 0.0 | 3.74 Comm | 0.015735 | 0.015735 | 0.015735 | 0.0 | 2.81 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.09 Other | | 0.04533 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683815 -384.35899 -384.35899 -102.77386 16.977414 -28.74379 -296.5552 -384.35899 0 683900 -384.36014 -384.36014 -3.5129856 -18.065263 -1.9063333 9.4326392 -384.36014 0 684000 -384.36016 -384.36016 -0.048660778 -0.52353485 0.092525757 0.28502676 -384.36016 0 684100 -384.36016 -384.36016 -0.083515864 -0.18764511 -0.44324475 0.38034227 -384.36016 0 684200 -384.36016 -384.36016 -0.0019181886 0.0042194985 0.01029355 -0.020267615 -384.36016 0 684300 -384.36016 -384.36016 0.00086039688 0.00061636689 0.0010707509 0.00089407281 -384.36016 0 684317 -384.36016 -384.36016 -1.2489067e-05 -1.9051421e-05 6.0202957e-05 -7.8618736e-05 -384.36016 0 Loop time of 0.483781 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 = -384.358991087 -384.36015535 -384.36015535 Force two-norm initial, final = 0.370311 3.96907e-07 Force max component initial, final = 0.357707 9.48361e-08 Final line search alpha, max atom move = 1 9.48361e-08 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41004 | 0.41004 | 0.41004 | 0.0 | 84.76 Neigh | 0.020739 | 0.020739 | 0.020739 | 0.0 | 4.29 Comm | 0.013744 | 0.013744 | 0.013744 | 0.0 | 2.84 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.09 Other | | 0.03869 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684317 -384.39472 -384.39472 -127.56095 17.638726 -34.48515 -365.83643 -384.39472 0 684400 -384.39648 -384.39648 1.1490888 -2.2381792 -2.2392718 7.9247173 -384.39648 0 684500 -384.39652 -384.39652 -0.089344789 -1.4885901 0.14446379 1.076092 -384.39652 0 684600 -384.39652 -384.39652 -0.22395945 -0.27431913 -0.21635618 -0.18120303 -384.39652 0 684700 -384.39652 -384.39652 -0.0061405077 -0.047508635 -0.016602174 0.045689287 -384.39652 0 684702 -384.39652 -384.39652 0.063038862 0.087753515 0.029879272 0.071483798 -384.39652 0 Loop time of 0.421263 on 1 procs for 385 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.394720251 -384.396517465 -384.396517465 Force two-norm initial, final = 0.456601 0.000143574 Force max component initial, final = 0.441179 0.000105786 Final line search alpha, max atom move = 1 0.000105786 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3379 | 0.3379 | 0.3379 | 0.0 | 80.21 Neigh | 0.036572 | 0.036572 | 0.036572 | 0.0 | 8.68 Comm | 0.012979 | 0.012979 | 0.012979 | 0.0 | 3.08 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.09 Other | | 0.03335 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684702 -384.43778 -384.43778 -149.71248 20.82876 -39.325485 -430.64071 -384.43778 0 684800 -384.44061 -384.44061 1.9570844 -3.9521832 17.257781 -7.4343449 -384.44061 0 684900 -384.44064 -384.44064 -0.61680405 -1.553091 0.67638724 -0.9737084 -384.44064 0 685000 -384.44065 -384.44065 -0.78951196 -0.66308973 -0.30979513 -1.395651 -384.44065 0 685100 -384.44065 -384.44065 0.30232909 -0.1724563 0.7388895 0.34055407 -384.44065 0 685200 -384.44065 -384.44065 0.0025798501 0.00088587745 0.0043724632 0.0024812096 -384.44065 0 685300 -384.44065 -384.44065 0.015315429 0.024346798 0.011087924 0.010511564 -384.44065 0 685400 -384.44065 -384.44065 0.00030551948 -0.0016357659 0.0010500978 0.0015022265 -384.44065 0 685500 -384.44065 -384.44065 2.1354965e-07 1.5471684e-06 -1.2992221e-06 3.9270264e-07 -384.44065 0 685566 -384.44065 -384.44065 -6.697516e-09 -1.7313869e-08 -2.1536542e-09 -6.2502486e-10 -384.44065 0 Loop time of 0.866564 on 1 procs for 864 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.437780669 -384.440645324 -384.440645324 Force two-norm initial, final = 0.537382 2.31051e-11 Force max component initial, final = 0.519192 2.08646e-11 Final line search alpha, max atom move = 1 2.08646e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73576 | 0.73576 | 0.73576 | 0.0 | 84.91 Neigh | 0.033619 | 0.033619 | 0.033619 | 0.0 | 3.88 Comm | 0.024775 | 0.024775 | 0.024775 | 0.0 | 2.86 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.09 Other | | 0.07144 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685566 -384.48816 -384.48816 -169.15347 15.640583 -39.251131 -483.84986 -384.48816 0 685600 -384.49115 -384.49115 3.7557917 23.499877 -11.638066 -0.59443622 -384.49115 0 685700 -384.49139 -384.49139 -6.2435904 -18.26531 -1.9183493 1.4528883 -384.49139 0 685800 -384.49141 -384.49141 -0.85803862 -1.8765648 0.53499981 -1.2325508 -384.49141 0 685900 -384.49141 -384.49141 0.084408427 0.047609898 0.080437598 0.12517779 -384.49141 0 686000 -384.49141 -384.49141 -0.0055647294 -0.0052020937 -0.0056101471 -0.0058819474 -384.49141 0 686048 -384.49141 -384.49141 -2.8850997e-05 0.00022075451 -0.00057806905 0.00027076154 -384.49141 0 Loop time of 0.505938 on 1 procs for 482 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 = -384.488161627 -384.491406906 -384.491406906 Force two-norm initial, final = 0.60326 8.47364e-07 Force max component initial, final = 0.583163 6.96511e-07 Final line search alpha, max atom move = 1 6.96511e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40732 | 0.40732 | 0.40732 | 0.0 | 80.51 Neigh | 0.043081 | 0.043081 | 0.043081 | 0.0 | 8.52 Comm | 0.015427 | 0.015427 | 0.015427 | 0.0 | 3.05 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.09 Other | | 0.03953 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686048 -384.54427 -384.54427 -184.17869 10.542028 -36.984768 -526.09333 -384.54427 0 686100 -384.54806 -384.54806 -21.869136 -39.276054 -15.012763 -11.31859 -384.54806 0 686200 -384.54817 -384.54817 0.020879789 0.14601697 0.38591787 -0.46929548 -384.54817 0 686300 -384.54817 -384.54817 -0.27459955 0.1637737 -0.78503043 -0.20254191 -384.54817 0 686400 -384.54817 -384.54817 -0.051179396 0.18025725 -0.36239888 0.028603441 -384.54817 0 686500 -384.54817 -384.54817 0.32706919 0.63435649 0.12793144 0.21891964 -384.54817 0 686600 -384.54817 -384.54817 0.18029785 0.29380112 0.042563121 0.20452931 -384.54817 0 686700 -384.54817 -384.54817 0.29837762 0.53449048 0.17626629 0.18437608 -384.54817 0 686800 -384.54817 -384.54817 0.17961064 0.24626479 0.11046379 0.18210335 -384.54817 0 686900 -384.54817 -384.54817 0.016508546 0.017277705 0.014113544 0.018134388 -384.54817 0 687000 -384.54817 -384.54817 3.4617488e-05 0.00010003861 8.1949047e-05 -7.8135195e-05 -384.54817 0 687069 -384.54817 -384.54817 -0.00055393422 -0.00066408292 -0.00053429633 -0.0004634234 -384.54817 0 Loop time of 1.04403 on 1 procs for 1021 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 = -384.544270156 -384.548172639 -384.548172639 Force two-norm initial, final = 0.655516 1.55399e-06 Force max component initial, final = 0.633865 7.99679e-07 Final line search alpha, max atom move = 1 7.99679e-07 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88802 | 0.88802 | 0.88802 | 0.0 | 85.06 Neigh | 0.037587 | 0.037587 | 0.037587 | 0.0 | 3.60 Comm | 0.030819 | 0.030819 | 0.030819 | 0.0 | 2.95 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.09 Other | | 0.0865 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687069 -384.60496 -384.60496 -193.33978 1.3907192 -30.325378 -551.08468 -384.60496 0 687100 -384.609 -384.609 -44.089101 -15.975501 -50.778126 -65.513674 -384.609 0 687200 -384.60931 -384.60931 2.100719 2.0701241 -0.11612138 4.3481543 -384.60931 0 687300 -384.60931 -384.60931 1.3974713 1.1051249 1.4138126 1.6734762 -384.60931 0 687400 -384.60931 -384.60931 0.047514802 -0.030074181 0.15030945 0.022309139 -384.60931 0 687500 -384.60931 -384.60931 0.021487846 0.091153586 -0.050036416 0.023346369 -384.60931 0 687600 -384.60931 -384.60931 0.031375724 0.024514059 0.038671902 0.03094121 -384.60931 0 687700 -384.60931 -384.60931 0.00032861569 0.00076362826 4.4674089e-05 0.00017754471 -384.60931 0 687800 -384.60931 -384.60931 0.00047276603 0.00037974161 0.00056705376 0.0004715027 -384.60931 0 687900 -384.60931 -384.60931 2.1282272e-06 -2.5274173e-06 3.1683883e-06 5.7437107e-06 -384.60931 0 688000 -384.60931 -384.60931 1.3400697e-06 1.2653328e-06 1.7448224e-06 1.0100541e-06 -384.60931 0 688100 -384.60931 -384.60931 -1.0224707e-08 1.1248339e-06 -2.3029063e-07 -9.2521734e-07 -384.60931 0 688168 -384.60931 -384.60931 4.0308005e-08 -4.2831771e-08 -2.1316658e-07 3.7692237e-07 -384.60931 0 Loop time of 1.07102 on 1 procs for 1099 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 = -384.604956333 -384.609312004 -384.609312004 Force two-norm initial, final = 0.686275 5.29895e-10 Force max component initial, final = 0.663741 4.54068e-10 Final line search alpha, max atom move = 1 4.54068e-10 Iterations, force evaluations = 1099 2197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92802 | 0.92802 | 0.92802 | 0.0 | 86.65 Neigh | 0.025274 | 0.025274 | 0.025274 | 0.0 | 2.36 Comm | 0.02913 | 0.02913 | 0.02913 | 0.0 | 2.72 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.10 Other | | 0.08733 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688168 -384.66782 -384.66782 -194.58341 -12.593703 -18.154951 -553.00157 -384.66782 0 688200 -384.67196 -384.67196 8.813007 -124.04213 -13.256453 163.7376 -384.67196 0 688300 -384.67227 -384.67227 -7.2155704 -7.3476081 -7.1883582 -7.1107448 -384.67227 0 688400 -384.67228 -384.67228 -0.6187761 1.5135466 -5.8786909 2.508816 -384.67228 0 688500 -384.67228 -384.67228 -0.016868485 -0.090651727 0.041289994 -0.00124372 -384.67228 0 688600 -384.67228 -384.67228 -1.1139418e-05 -6.0216098e-05 -2.1821034e-05 4.8618878e-05 -384.67228 0 688700 -384.67228 -384.67228 -1.3885454e-08 -1.2466727e-08 -4.9127523e-08 1.9937889e-08 -384.67228 0 688800 -384.67228 -384.67228 -2.2148176e-10 -1.8917632e-09 -3.7775967e-10 1.6050776e-09 -384.67228 0 Loop time of 0.644067 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.667822292 -384.672280558 -384.672280558 Force two-norm initial, final = 0.68862 4.29394e-12 Force max component initial, final = 0.665812 2.27639e-12 Final line search alpha, max atom move = 1 2.27639e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53978 | 0.53978 | 0.53978 | 0.0 | 83.81 Neigh | 0.033341 | 0.033341 | 0.033341 | 0.0 | 5.18 Comm | 0.018687 | 0.018687 | 0.018687 | 0.0 | 2.90 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.10 Other | | 0.05152 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688800 -384.72944 -384.72944 -185.78069 -31.767568 0.42209085 -525.9966 -384.72944 0 688900 -384.73352 -384.73352 1.6381272 -5.4406749 6.8832271 3.4718293 -384.73352 0 689000 -384.73353 -384.73353 -0.10896235 0.11220035 -0.48258827 0.043500876 -384.73353 0 689100 -384.73353 -384.73353 0.70080091 0.74636963 0.47562558 0.8804075 -384.73353 0 689200 -384.73353 -384.73353 0.062091729 0.2949089 0.20671436 -0.31534807 -384.73353 0 689242 -384.73353 -384.73353 -0.013262722 -0.017926547 -0.010654729 -0.011206891 -384.73353 0 Loop time of 0.461497 on 1 procs for 442 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.729439528 -384.733532609 -384.733532609 Force two-norm initial, final = 0.656072 2.89531e-05 Force max component initial, final = 0.633081 2.15652e-05 Final line search alpha, max atom move = 1 2.15652e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38205 | 0.38205 | 0.38205 | 0.0 | 82.78 Neigh | 0.028054 | 0.028054 | 0.028054 | 0.0 | 6.08 Comm | 0.01346 | 0.01346 | 0.01346 | 0.0 | 2.92 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.01 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.09 Other | | 0.03745 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 59 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689242 -384.78567 -384.78567 -166.13896 -55.862771 25.461366 -468.01548 -384.78567 0 689300 -384.78885 -384.78885 8.0776927 -1.0006526 9.9770737 15.256657 -384.78885 0 689400 -384.78894 -384.78894 2.123132 -2.226343 5.5003429 3.0953962 -384.78894 0 689500 -384.78894 -384.78894 0.13418498 0.06903084 0.052583956 0.28094015 -384.78894 0 689600 -384.78894 -384.78894 0.10642592 -0.4484872 0.73161226 0.036152702 -384.78894 0 689700 -384.78894 -384.78894 -0.12967907 -0.047843682 -0.21419931 -0.12699422 -384.78894 0 689797 -384.78894 -384.78894 -0.00090978995 -0.00099054163 -0.00091041503 -0.00082841317 -384.78894 0 Loop time of 0.597572 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 = -384.78567486 -384.788939582 -384.788939582 Force two-norm initial, final = 0.587722 2.08011e-06 Force max component initial, final = 0.563121 1.19136e-06 Final line search alpha, max atom move = 1 1.19136e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48875 | 0.48875 | 0.48875 | 0.0 | 81.79 Neigh | 0.042674 | 0.042674 | 0.042674 | 0.0 | 7.14 Comm | 0.017678 | 0.017678 | 0.017678 | 0.0 | 2.96 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.09 Other | | 0.04785 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689797 -384.83234 -384.83234 -136.46733 -87.085385 55.819435 -378.13605 -384.83234 0 689800 -384.83251 -384.83251 112.43473 101.99541 -14.458705 249.76749 -384.83251 0 689804 -384.83391 -384.83391 253.59751 341.3488 198.22901 221.21472 -384.83391 0 Loop time of 0.0278521 on 1 procs for 7 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.832336871 -384.83390801 -384.83390801 Force two-norm initial, final = 0.487445 0.545887 Force max component initial, final = 0.454859 0.410502 Final line search alpha, max atom move = 3.13762e-08 1.288e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022271 | 0.022271 | 0.022271 | 0.0 | 79.96 Neigh | 0.0026369 | 0.0026369 | 0.0026369 | 0.0 | 9.47 Comm | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 2.90 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.30 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.09 Other | | 0.002028 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 689804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689804 -384.86325 -384.86325 161.14022 229.43297 282.91422 -28.926518 -384.86325 0 689900 -384.86618 -384.86618 9.5730875 19.050637 -15.282759 24.951385 -384.86618 0 690000 -384.86623 -384.86623 -0.41673193 0.49095214 -0.6645436 -1.0766043 -384.86623 0 690100 -384.86623 -384.86623 -2.3823414e-05 -0.050303335 -0.039241238 0.089473102 -384.86623 0 690200 -384.86623 -384.86623 -0.00058363802 0.0012592337 0.0011736189 -0.0041837666 -384.86623 0 690300 -384.86623 -384.86623 -4.9700225e-08 -2.1857491e-06 -1.216812e-06 3.2534605e-06 -384.86623 0 690400 -384.86623 -384.86623 -1.0947418e-07 -1.253235e-07 -9.604213e-08 -1.070569e-07 -384.86623 0 690415 -384.86623 -384.86623 7.5681975e-09 4.3797121e-09 5.5624339e-09 1.2762446e-08 -384.86623 0 Loop time of 0.631672 on 1 procs for 611 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 = -384.86324787 -384.866229092 -384.866229092 Force two-norm initial, final = 0.455025 3.28103e-11 Force max component initial, final = 0.340139 1.53501e-11 Final line search alpha, max atom move = 1 1.53501e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52603 | 0.52603 | 0.52603 | 0.0 | 83.28 Neigh | 0.036525 | 0.036525 | 0.036525 | 0.0 | 5.78 Comm | 0.018178 | 0.018178 | 0.018178 | 0.0 | 2.88 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.09 Other | | 0.05023 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690415 -384.88109 -384.88109 -46.023692 -133.18114 120.2492 -125.13914 -384.88109 0 690500 -384.88137 -384.88137 9.0012365 10.008796 16.328949 0.66596447 -384.88137 0 690600 -384.88138 -384.88138 1.1270959 0.8449458 1.6805007 0.85584111 -384.88138 0 690700 -384.88138 -384.88138 0.46021368 0.35692455 0.87765792 0.14605857 -384.88138 0 690800 -384.88138 -384.88138 -0.0066515893 -0.012099505 0.032921696 -0.040776959 -384.88138 0 690900 -384.88138 -384.88138 0.0060559918 0.00035139643 -0.0027617306 0.020578309 -384.88138 0 691000 -384.88138 -384.88138 0.00556021 0.0068355568 0.012442994 -0.0025979211 -384.88138 0 691100 -384.88138 -384.88138 -0.00061080659 0.0093084998 -0.0033717669 -0.0077691527 -384.88138 0 691200 -384.88138 -384.88138 0.00018008826 0.00021644821 0.00021944043 0.00010437613 -384.88138 0 691300 -384.88138 -384.88138 1.2953603e-07 -2.3004707e-07 4.8897382e-07 1.2968133e-07 -384.88138 0 691400 -384.88138 -384.88138 -1.1721184e-08 -5.8112171e-08 2.6656265e-08 -3.7076443e-09 -384.88138 0 691427 -384.88138 -384.88138 -6.253676e-09 -7.5333377e-09 -1.3603965e-09 -9.8672939e-09 -384.88138 0 Loop time of 1.02428 on 1 procs for 1012 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.881089974 -384.881378046 -384.881378046 Force two-norm initial, final = 0.266632 1.70139e-11 Force max component initial, final = 0.160149 1.18662e-11 Final line search alpha, max atom move = 1 1.18662e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87977 | 0.87977 | 0.87977 | 0.0 | 85.89 Neigh | 0.029716 | 0.029716 | 0.029716 | 0.0 | 2.90 Comm | 0.028419 | 0.028419 | 0.028419 | 0.0 | 2.77 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.09 Other | | 0.08522 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691427 -384.88143 -384.88143 -0.7963124 -146.84381 144.3112 0.14367471 -384.88143 0 691500 -384.8815 -384.8815 0.50614693 0.50192476 -0.072699345 1.0892154 -384.8815 0 691600 -384.8815 -384.8815 0.37895064 0.63502047 0.28199325 0.21983821 -384.8815 0 691700 -384.8815 -384.8815 0.1684335 -0.14841564 0.2759176 0.37779854 -384.8815 0 691800 -384.8815 -384.8815 -0.039731443 0.076274433 -0.080056196 -0.11541257 -384.8815 0 691900 -384.8815 -384.8815 -0.089126877 -0.028461143 -0.15567851 -0.083240978 -384.8815 0 692000 -384.8815 -384.8815 0.00030559362 0.00036645729 0.00018277035 0.00036755323 -384.8815 0 692100 -384.8815 -384.8815 7.1233225e-07 3.5785997e-06 -3.3756648e-06 1.9340618e-06 -384.8815 0 692200 -384.8815 -384.8815 -1.917511e-07 -1.6870021e-07 -2.1984703e-07 -1.8670607e-07 -384.8815 0 692201 -384.8815 -384.8815 7.6239258e-09 1.0434895e-07 -5.5473105e-08 -2.6004065e-08 -384.8815 0 Loop time of 0.747019 on 1 procs for 774 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.881433095 -384.881499124 -384.881499124 Force two-norm initial, final = 0.247809 1.52751e-10 Force max component initial, final = 0.176567 1.25507e-10 Final line search alpha, max atom move = 1 1.25507e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66149 | 0.66149 | 0.66149 | 0.0 | 88.55 Neigh | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.10 Comm | 0.019657 | 0.019657 | 0.019657 | 0.0 | 2.63 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.10 Other | | 0.06417 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 692201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692201 -384.86926 -384.86926 36.86813 -150.48358 157.82806 103.25991 -384.86926 0 692300 -384.86947 -384.86947 0.32656921 0.52468315 -0.045610287 0.50063478 -384.86947 0 692400 -384.86947 -384.86947 0.095649961 0.25198078 0.49533329 -0.46036418 -384.86947 0 692500 -384.86947 -384.86947 0.055822401 0.21226611 0.075920547 -0.12071945 -384.86947 0 692600 -384.86947 -384.86947 0.0006330104 0.01340175 0.0093494146 -0.020852133 -384.86947 0 692700 -384.86947 -384.86947 3.1034741e-05 2.1148621e-05 1.222774e-05 5.9727863e-05 -384.86947 0 692800 -384.86947 -384.86947 5.6328698e-08 5.9122725e-07 7.6176677e-07 -1.1840079e-06 -384.86947 0 692900 -384.86947 -384.86947 -9.979851e-09 -7.6819257e-09 -6.5729715e-09 -1.5684656e-08 -384.86947 0 692901 -384.86947 -384.86947 1.4294369e-09 3.5522154e-09 4.0165767e-09 -3.2804813e-09 -384.86947 0 Loop time of 0.706202 on 1 procs for 700 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.869257816 -384.869474281 -384.869474281 Force two-norm initial, final = 0.292299 8.05506e-12 Force max component initial, final = 0.189775 4.82854e-12 Final line search alpha, max atom move = 1 4.82854e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6164 | 0.6164 | 0.6164 | 0.0 | 87.28 Neigh | 0.010337 | 0.010337 | 0.010337 | 0.0 | 1.46 Comm | 0.018815 | 0.018815 | 0.018815 | 0.0 | 2.66 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.10 Other | | 0.05982 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 692901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692901 -384.8487 -384.8487 63.716589 -143.513 160.4552 174.20757 -384.8487 0 693000 -384.84918 -384.84918 2.449372 0.4726043 3.1551852 3.7203266 -384.84918 0 693100 -384.84918 -384.84918 0.085227846 0.29549082 0.25901651 -0.29882379 -384.84918 0 693200 -384.84918 -384.84918 -0.087152756 -0.045599585 -0.16903646 -0.046822221 -384.84918 0 693300 -384.84918 -384.84918 -0.0027101877 -0.0084018001 -0.011778127 0.012049364 -384.84918 0 693400 -384.84918 -384.84918 -0.00028255965 -0.00090560945 -0.00056469809 0.00062262859 -384.84918 0 693500 -384.84918 -384.84918 -0.00036560643 -0.00047912974 -0.00038787035 -0.00022981919 -384.84918 0 693600 -384.84918 -384.84918 -2.7051861e-06 -2.1941771e-06 -1.3651089e-06 -4.5562724e-06 -384.84918 0 693700 -384.84918 -384.84918 -2.2602354e-09 -2.7225591e-09 -1.852855e-09 -2.2052922e-09 -384.84918 0 693712 -384.84918 -384.84918 9.1920972e-10 1.1227994e-09 8.9525503e-10 7.3957473e-10 -384.84918 0 Loop time of 0.810124 on 1 procs for 811 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 = -384.848700281 -384.849180942 -384.849180942 Force two-norm initial, final = 0.338082 2.55661e-12 Force max component initial, final = 0.20948 1.35069e-12 Final line search alpha, max atom move = 1 1.35069e-12 Iterations, force evaluations = 811 1621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6992 | 0.6992 | 0.6992 | 0.0 | 86.31 Neigh | 0.020785 | 0.020785 | 0.020785 | 0.0 | 2.57 Comm | 0.022322 | 0.022322 | 0.022322 | 0.0 | 2.76 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.10 Other | | 0.06683 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 51 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693712 -384.82387 -384.82387 79.075473 -128.28621 153.54134 211.97128 -384.82387 0 693800 -384.82452 -384.82452 -1.0698758 -3.9319413 0.51049025 0.21182353 -384.82452 0 693900 -384.82453 -384.82453 -0.0095399303 0.035373527 -0.13444223 0.070448916 -384.82453 0 694000 -384.82453 -384.82453 0.24761125 0.32096615 0.19192298 0.22994462 -384.82453 0 694100 -384.82453 -384.82453 0.0011529906 -0.003241236 0.0022392115 0.0044609961 -384.82453 0 694200 -384.82453 -384.82453 -1.8302374e-06 8.6885019e-06 9.5975654e-06 -2.3776779e-05 -384.82453 0 694300 -384.82453 -384.82453 -3.0436361e-07 -3.1790601e-07 -1.7733874e-07 -4.1784607e-07 -384.82453 0 694323 -384.82453 -384.82453 7.2909013e-08 8.1041324e-08 6.538592e-08 7.2299793e-08 -384.82453 0 Loop time of 0.606362 on 1 procs for 611 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.823873371 -384.824531909 -384.824531909 Force two-norm initial, final = 0.357456 1.57691e-10 Force max component initial, final = 0.254911 9.74973e-11 Final line search alpha, max atom move = 1 9.74973e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50815 | 0.50815 | 0.50815 | 0.0 | 83.80 Neigh | 0.031718 | 0.031718 | 0.031718 | 0.0 | 5.23 Comm | 0.017341 | 0.017341 | 0.017341 | 0.0 | 2.86 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.10 Other | | 0.04845 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694323 -384.79938 -384.79938 79.30808 -110.05475 133.04064 214.93835 -384.79938 0 694400 -384.80002 -384.80002 -6.5445871 0.92466007 -18.620699 -1.9377225 -384.80002 0 694500 -384.80004 -384.80004 -0.081533166 -0.31997998 -0.039876764 0.11525725 -384.80004 0 694600 -384.80004 -384.80004 0.068058805 -0.028255225 -0.049964379 0.28239602 -384.80004 0 694700 -384.80004 -384.80004 0.011881058 -0.11409653 0.0073678425 0.14237186 -384.80004 0 694800 -384.80004 -384.80004 -0.030163731 -0.037739781 -0.0061480406 -0.046603371 -384.80004 0 694900 -384.80004 -384.80004 0.001117613 -0.0093382574 0.022267889 -0.0095767926 -384.80004 0 695000 -384.80004 -384.80004 -0.00028447075 -0.0030771695 0.00066140353 0.0015623537 -384.80004 0 695100 -384.80004 -384.80004 -5.8845142e-09 1.1323902e-07 5.2571567e-07 -6.5660823e-07 -384.80004 0 695169 -384.80004 -384.80004 1.6212738e-09 1.1957412e-09 2.3603151e-09 1.3077652e-09 -384.80004 0 Loop time of 0.86262 on 1 procs for 846 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.799379667 -384.800037123 -384.800037123 Force two-norm initial, final = 0.339016 4.28802e-12 Force max component initial, final = 0.258507 2.83869e-12 Final line search alpha, max atom move = 1 2.83869e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73823 | 0.73823 | 0.73823 | 0.0 | 85.58 Neigh | 0.024868 | 0.024868 | 0.024868 | 0.0 | 2.88 Comm | 0.026183 | 0.026183 | 0.026183 | 0.0 | 3.04 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.09 Other | | 0.07234 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695169 -384.77817 -384.77817 69.460687 -88.654954 106.46196 190.57505 -384.77817 0 695185 -384.77856 -384.77856 -14.093805 -5.5243451 -51.149479 14.392409 -384.77856 0 Loop time of 0.0409842 on 1 procs for 16 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 = -384.778165042 -384.778556254 -384.778556254 Force two-norm initial, final = 0.290262 0.0663447 Force max component initial, final = 0.229231 0.0615203 Final line search alpha, max atom move = 2.14716e-06 1.32094e-07 Iterations, force evaluations = 16 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031997 | 0.031997 | 0.031997 | 0.0 | 78.07 Neigh | 0.004636 | 0.004636 | 0.004636 | 0.0 | 11.31 Comm | 0.0013168 | 0.0013168 | 0.0013168 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.08 Other | | 0.003 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695185 -384.76007 -384.76007 46.00344 -67.358633 34.268639 171.10031 -384.76007 0 695200 -384.7606 -384.7606 8.0843692 19.695949 -2.038618 6.595777 -384.7606 0 695209 -384.76065 -384.76065 18.043397 0.49138685 40.565723 13.073083 -384.76065 0 Loop time of 0.0498269 on 1 procs for 24 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.760074599 -384.760654474 -384.760654474 Force two-norm initial, final = 0.233664 0.0531839 Force max component initial, final = 0.205829 0.048805 Final line search alpha, max atom move = 3.12648e-06 1.52588e-07 Iterations, force evaluations = 24 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036691 | 0.036691 | 0.036691 | 0.0 | 73.64 Neigh | 0.00793 | 0.00793 | 0.00793 | 0.0 | 15.92 Comm | 0.0016944 | 0.0016944 | 0.0016944 | 0.0 | 3.40 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.07 Other | | 0.003463 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 695209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695209 -384.74888 -384.74888 56.807596 -38.055295 93.557075 114.92101 -384.74888 0 695300 -384.7493 -384.7493 0.9361454 0.55847221 -0.99146332 3.2414273 -384.7493 0 695400 -384.74931 -384.74931 -0.28485592 -0.10553344 0.13201313 -0.88104747 -384.74931 0 695500 -384.74931 -384.74931 -0.84348379 -0.83010639 -0.59018948 -1.1101555 -384.74931 0 695600 -384.74931 -384.74931 0.12820177 0.27973171 0.15290673 -0.048033115 -384.74931 0 695700 -384.74931 -384.74931 0.18888365 0.10388861 0.1355233 0.32723904 -384.74931 0 695800 -384.74931 -384.74931 0.070874566 0.12639067 -0.023078195 0.10931122 -384.74931 0 695900 -384.74931 -384.74931 0.26031699 0.045094651 0.20385192 0.53200441 -384.74931 0 696000 -384.74931 -384.74931 -0.040401146 -0.03079131 -0.04393717 -0.046474958 -384.74931 0 696100 -384.74931 -384.74931 -0.061379514 -0.076772623 -0.051774527 -0.055591392 -384.74931 0 696200 -384.74931 -384.74931 -0.013892492 0.0046130573 -0.017723298 -0.028567234 -384.74931 0 696300 -384.74931 -384.74931 0.00049802776 0.0014881988 0.0016693395 -0.001663455 -384.74931 0 696400 -384.74931 -384.74931 4.7565415e-06 -1.4701684e-06 1.2549848e-05 3.189945e-06 -384.74931 0 696500 -384.74931 -384.74931 3.9099078e-08 -1.1078772e-08 5.1666152e-08 7.6709855e-08 -384.74931 0 696533 -384.74931 -384.74931 -7.119566e-10 -2.03436e-09 -5.6191738e-10 4.6040762e-10 -384.74931 0 Loop time of 1.32784 on 1 procs for 1324 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 = -384.748879005 -384.749308081 -384.749308081 Force two-norm initial, final = 0.186731 3.95804e-12 Force max component initial, final = 0.138253 2.44782e-12 Final line search alpha, max atom move = 1 2.44782e-12 Iterations, force evaluations = 1324 2648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1531 | 1.1531 | 1.1531 | 0.0 | 86.84 Neigh | 0.022194 | 0.022194 | 0.022194 | 0.0 | 1.67 Comm | 0.037165 | 0.037165 | 0.037165 | 0.0 | 2.80 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Modify | 0.0013106 | 0.0013106 | 0.0013106 | 0.0 | 0.10 Other | | 0.1139 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696533 -384.74509 -384.74509 13.981766 -14.946848 19.451556 37.440591 -384.74509 0 696600 -384.74511 -384.74511 1.1255463 1.2736383 1.2394766 0.86352405 -384.74511 0 696700 -384.74511 -384.74511 -0.060508714 -0.070758142 -0.14931287 0.038544872 -384.74511 0 696800 -384.74511 -384.74511 -0.10737631 -0.033184646 -0.074156895 -0.21478739 -384.74511 0 696900 -384.74511 -384.74511 0.13643777 0.20581393 0.04910135 0.15439804 -384.74511 0 697000 -384.74511 -384.74511 0.0054820441 0.015827454 -0.010304104 0.010922783 -384.74511 0 697100 -384.74511 -384.74511 9.225037e-06 9.1384906e-06 9.4190104e-06 9.11761e-06 -384.74511 0 697157 -384.74511 -384.74511 -4.1382878e-07 -1.2873089e-06 4.7840703e-07 -4.3258445e-07 -384.74511 0 Loop time of 0.614767 on 1 procs for 624 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.74508892 -384.74511325 -384.74511325 Force two-norm initial, final = 0.0555502 1.93727e-09 Force max component initial, final = 0.0450458 1.54887e-09 Final line search alpha, max atom move = 1 1.54887e-09 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53953 | 0.53953 | 0.53953 | 0.0 | 87.76 Neigh | 0.0046208 | 0.0046208 | 0.0046208 | 0.0 | 0.75 Comm | 0.016658 | 0.016658 | 0.016658 | 0.0 | 2.71 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.10 Other | | 0.05322 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697157 -384.74781 -384.74781 -8.5056605 9.332651 -11.071177 -23.778456 -384.74781 0 697200 -384.74782 -384.74782 0.75166743 1.3420304 0.30577063 0.6072013 -384.74782 0 697300 -384.74782 -384.74782 0.17089134 0.55818012 0.053669488 -0.099175596 -384.74782 0 697400 -384.74782 -384.74782 0.00015162905 -0.010435116 -0.0075187725 0.018408775 -384.74782 0 697471 -384.74782 -384.74782 0.00063014062 0.00065001728 -0.0014980438 0.0027384483 -384.74782 0 Loop time of 0.283414 on 1 procs for 314 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.747812251 -384.747823971 -384.747823971 Force two-norm initial, final = 0.0347554 6.59623e-06 Force max component initial, final = 0.0286091 3.29481e-06 Final line search alpha, max atom move = 1 3.29481e-06 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2512 | 0.2512 | 0.2512 | 0.0 | 88.64 Neigh | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.27 Comm | 0.0075142 | 0.0075142 | 0.0075142 | 0.0 | 2.65 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.10 Other | | 0.0236 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697471 -384.75718 -384.75718 -30.146702 33.180389 -40.927406 -82.69309 -384.75718 0 697500 -384.75727 -384.75727 -1.9990564 1.3747579 -2.3198015 -5.0521255 -384.75727 0 697600 -384.75728 -384.75728 0.89410078 2.3647127 0.24683815 0.070751489 -384.75728 0 697700 -384.75728 -384.75728 1.0319454 1.8033932 0.7331582 0.55928488 -384.75728 0 697800 -384.75728 -384.75728 0.040362054 0.088212273 -0.020591356 0.053465246 -384.75728 0 697900 -384.75728 -384.75728 -0.0061936069 -0.010305129 0.021438439 -0.02971413 -384.75728 0 697921 -384.75728 -384.75728 0.069471144 0.00026560999 0.12400644 0.084141379 -384.75728 0 Loop time of 0.454348 on 1 procs for 450 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 = -384.757182829 -384.75728297 -384.75728297 Force two-norm initial, final = 0.121028 0.000182709 Force max component initial, final = 0.099491 0.000149194 Final line search alpha, max atom move = 1 0.000149194 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3877 | 0.3877 | 0.3877 | 0.0 | 85.33 Neigh | 0.014643 | 0.014643 | 0.014643 | 0.0 | 3.22 Comm | 0.012862 | 0.012862 | 0.012862 | 0.0 | 2.83 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.10 Other | | 0.03861 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 697921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697921 -384.77297 -384.77297 -50.708447 54.37482 -70.963727 -135.53643 -384.77297 0 698000 -384.77324 -384.77324 -0.22450016 -0.31531378 -0.030275561 -0.32791115 -384.77324 0 698100 -384.77324 -384.77324 0.58698678 1.0288244 0.72520272 0.0069332519 -384.77324 0 698200 -384.77324 -384.77324 0.12457895 0.11265283 0.32344843 -0.062364401 -384.77324 0 698300 -384.77324 -384.77324 -0.0025820845 0.024710969 -0.023258954 -0.009198268 -384.77324 0 698400 -384.77324 -384.77324 0.00032974141 -0.00096774422 0.0032101757 -0.0012532072 -384.77324 0 698500 -384.77324 -384.77324 -0.002115391 0.0027912757 -0.0015806604 -0.0075567883 -384.77324 0 698600 -384.77324 -384.77324 -1.6302976e-05 1.1547789e-05 -5.792044e-05 -2.5362768e-06 -384.77324 0 698700 -384.77324 -384.77324 -3.1253898e-07 -3.7936748e-07 -3.0917991e-07 -2.4906957e-07 -384.77324 0 698758 -384.77324 -384.77324 -1.2348431e-09 -2.1087226e-09 -5.8731213e-09 4.2773148e-09 -384.77324 0 Loop time of 0.830421 on 1 procs for 837 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 = -384.772973235 -384.77324058 -384.77324058 Force two-norm initial, final = 0.200248 1.06865e-11 Force max component initial, final = 0.163061 7.06569e-12 Final line search alpha, max atom move = 1 7.06569e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72219 | 0.72219 | 0.72219 | 0.0 | 86.97 Neigh | 0.012654 | 0.012654 | 0.012654 | 0.0 | 1.52 Comm | 0.022941 | 0.022941 | 0.022941 | 0.0 | 2.76 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.10 Other | | 0.07166 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 698758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698758 -384.79326 -384.79326 -63.875966 79.299559 -94.682232 -176.24523 -384.79326 0 698800 -384.79369 -384.79369 -16.941728 -31.666053 -19.319008 0.15987744 -384.79369 0 698900 -384.79371 -384.79371 -0.037487918 0.48969166 -0.78608274 0.18392733 -384.79371 0 699000 -384.79371 -384.79371 -0.012405491 0.16043046 -0.055454277 -0.14219266 -384.79371 0 699100 -384.79371 -384.79371 -0.15191706 0.075724296 -0.2579323 -0.27354317 -384.79371 0 699200 -384.79371 -384.79371 -0.010124086 -0.012182927 -0.0089664026 -0.0092229281 -384.79371 0 699300 -384.79371 -384.79371 -0.00027491634 0.0014742751 -0.0038211164 0.0015220923 -384.79371 0 699400 -384.79371 -384.79371 -1.2469127e-05 0.00014248779 -8.523709e-05 -9.4658079e-05 -384.79371 0 699441 -384.79371 -384.79371 0.00014919508 0.00024940567 1.3740496e-07 0.00019804218 -384.79371 0 Loop time of 0.694787 on 1 procs for 683 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.793255893 -384.793712856 -384.793712856 Force two-norm initial, final = 0.265171 3.85191e-07 Force max component initial, final = 0.212021 2.99952e-07 Final line search alpha, max atom move = 1 2.99952e-07 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59587 | 0.59587 | 0.59587 | 0.0 | 85.76 Neigh | 0.017954 | 0.017954 | 0.017954 | 0.0 | 2.58 Comm | 0.019738 | 0.019738 | 0.019738 | 0.0 | 2.84 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.10 Other | | 0.06037 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699441 -384.81676 -384.81676 -72.846604 100.73132 -118.03187 -201.23927 -384.81676 0 699500 -384.81735 -384.81735 4.2075833 3.7924395 -1.7545284 10.584839 -384.81735 0 699600 -384.81737 -384.81737 -0.037560048 1.1237821 0.32024691 -1.5567091 -384.81737 0 699700 -384.81737 -384.81737 -0.0025060406 0.031197518 -0.011829755 -0.026885885 -384.81737 0 699800 -384.81737 -384.81737 -0.0038215161 -0.0038833673 -0.0038019904 -0.0037791906 -384.81737 0 699900 -384.81737 -384.81737 5.9883596e-08 1.5875305e-06 5.5262761e-07 -1.9605074e-06 -384.81737 0 700000 -384.81737 -384.81737 -6.7889489e-08 -7.328754e-08 -2.11533e-08 -1.0922763e-07 -384.81737 0 700094 -384.81737 -384.81737 -4.0279659e-10 7.845674e-10 -1.9748099e-09 -1.814726e-11 -384.81737 0 Loop time of 0.674919 on 1 procs for 653 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.816760812 -384.817368608 -384.817368608 Force two-norm initial, final = 0.312678 2.91366e-12 Force max component initial, final = 0.242066 2.37549e-12 Final line search alpha, max atom move = 1 2.37549e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56718 | 0.56718 | 0.56718 | 0.0 | 84.04 Neigh | 0.030198 | 0.030198 | 0.030198 | 0.0 | 4.47 Comm | 0.019675 | 0.019675 | 0.019675 | 0.0 | 2.92 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.09 Other | | 0.05712 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700094 -384.84113 -384.84113 -74.325457 121.33252 -141.46876 -202.84013 -384.84113 0 700100 -384.84151 -384.84151 191.55167 216.84551 151.32355 206.48596 -384.84151 0 700200 -384.84194 -384.84194 -0.20102851 -0.21942431 -0.097426919 -0.28623429 -384.84194 0 700300 -384.84194 -384.84194 -0.55891563 -0.1187029 -1.2049583 -0.35308573 -384.84194 0 700400 -384.84194 -384.84194 -0.29414241 -0.37153188 -0.18642499 -0.32447037 -384.84194 0 700500 -384.84194 -384.84194 0.043885739 0.049638503 0.047709784 0.034308929 -384.84194 0 700600 -384.84194 -384.84194 0.0038316732 0.0053272681 0.002926978 0.0032407736 -384.84194 0 700700 -384.84194 -384.84194 -0.00046767362 -0.00028048259 -0.00086913651 -0.00025340175 -384.84194 0 700800 -384.84194 -384.84194 9.5685332e-06 9.6070029e-06 9.3417898e-06 9.756807e-06 -384.84194 0 700896 -384.84194 -384.84194 1.9883985e-09 -2.6269608e-09 -2.7590255e-09 1.1351182e-08 -384.84194 0 Loop time of 0.78826 on 1 procs for 802 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 = -384.841126008 -384.841939636 -384.841939636 Force two-norm initial, final = 0.338075 2.12686e-11 Force max component initial, final = 0.243966 1.36541e-11 Final line search alpha, max atom move = 1 1.36541e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6795 | 0.6795 | 0.6795 | 0.0 | 86.20 Neigh | 0.018929 | 0.018929 | 0.018929 | 0.0 | 2.40 Comm | 0.022003 | 0.022003 | 0.022003 | 0.0 | 2.79 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.09 Other | | 0.06694 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700896 -384.86245 -384.86245 -62.819542 136.61924 -149.69302 -175.38485 -384.86245 0 700900 -384.86256 -384.86256 -123.43295 -129.00243 -44.963539 -196.33289 -384.86256 0 701000 -384.86331 -384.86331 -0.0049466299 -0.24323994 0.48673681 -0.25833676 -384.86331 0 701100 -384.86331 -384.86331 -0.17210991 -0.40380368 -0.034355338 -0.078170723 -384.86331 0 701200 -384.86331 -384.86331 -0.25014706 -0.2783718 -0.50652371 0.034454335 -384.86331 0 701300 -384.86331 -384.86331 -0.057173532 -0.027525531 0.054835609 -0.19883068 -384.86331 0 701400 -384.86331 -384.86331 -0.029518179 -0.096102191 -0.057369541 0.064917196 -384.86331 0 701500 -384.86331 -384.86331 -0.014227313 -0.027133635 0.080644292 -0.096192596 -384.86331 0 701562 -384.86331 -384.86331 -0.10188187 -0.11674627 -0.10372002 -0.085179311 -384.86331 0 Loop time of 0.632179 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 = -384.862454731 -384.863310354 -384.863310354 Force two-norm initial, final = 0.327717 0.000243197 Force max component initial, final = 0.210921 0.000140344 Final line search alpha, max atom move = 1 0.000140344 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54369 | 0.54369 | 0.54369 | 0.0 | 86.00 Neigh | 0.016912 | 0.016912 | 0.016912 | 0.0 | 2.68 Comm | 0.017682 | 0.017682 | 0.017682 | 0.0 | 2.80 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.09 Other | | 0.05315 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701562 -384.87725 -384.87725 -42.069534 145.16001 -152.29125 -119.07736 -384.87725 0 701600 -384.87751 -384.87751 -2.7463665 -3.4436503 -3.2625111 -1.5329381 -384.87751 0 701700 -384.87752 -384.87752 -1.2535374 -1.3883756 -1.0329407 -1.339296 -384.87752 0 701800 -384.87752 -384.87752 -0.13790659 -0.19183393 -0.41072339 0.18883755 -384.87752 0 701900 -384.87752 -384.87752 -0.1790169 -0.068944475 -0.11648047 -0.35162576 -384.87752 0 702000 -384.87752 -384.87752 0.0049283282 -0.021807824 -0.014605009 0.051197817 -384.87752 0 702077 -384.87752 -384.87752 -4.111376e-05 0.00053658182 0.00031468025 -0.00097460335 -384.87752 0 Loop time of 0.526078 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 = -384.877249687 -384.877522169 -384.877522169 Force two-norm initial, final = 0.293555 1.71888e-06 Force max component initial, final = 0.183132 1.17206e-06 Final line search alpha, max atom move = 1 1.17206e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44878 | 0.44878 | 0.44878 | 0.0 | 85.31 Neigh | 0.0162 | 0.0162 | 0.0162 | 0.0 | 3.08 Comm | 0.015048 | 0.015048 | 0.015048 | 0.0 | 2.86 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.10 Other | | 0.04544 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702077 -384.88081 -384.88081 -9.425434 147.06116 -147.08504 -28.252419 -384.88081 0 702100 -384.88089 -384.88089 5.0011417 3.3993978 6.7101947 4.8938325 -384.88089 0 702200 -384.88089 -384.88089 0.72908696 0.50638052 1.0715906 0.60928975 -384.88089 0 702300 -384.88089 -384.88089 -0.018821247 0.07321963 -0.060434643 -0.06924873 -384.88089 0 702400 -384.88089 -384.88089 -0.00027532079 0.0036116092 -0.0012114157 -0.0032261558 -384.88089 0 702500 -384.88089 -384.88089 9.3353393e-08 2.1920787e-05 -3.5035351e-05 1.3394624e-05 -384.88089 0 702600 -384.88089 -384.88089 2.1656981e-09 -2.5029502e-09 1.4121775e-09 7.587867e-09 -384.88089 0 702660 -384.88089 -384.88089 1.9373605e-08 2.0089492e-08 2.1770599e-08 1.6260724e-08 -384.88089 0 Loop time of 0.579712 on 1 procs for 583 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.880813737 -384.880889712 -384.880889712 Force two-norm initial, final = 0.252773 4.2001e-11 Force max component initial, final = 0.176861 2.61849e-11 Final line search alpha, max atom move = 1 2.61849e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50805 | 0.50805 | 0.50805 | 0.0 | 87.64 Neigh | 0.0037715 | 0.0037715 | 0.0037715 | 0.0 | 0.65 Comm | 0.015957 | 0.015957 | 0.015957 | 0.0 | 2.75 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.10 Other | | 0.05126 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19442 ave 19442 max 19442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19442 Ave neighs/atom = 167.603 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 : 702660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702660 -384.87029 -384.87029 32.003523 137.23909 -131.35667 90.128153 -384.87029 0 702700 -384.87047 -384.87047 4.404584 6.7736835 0.39528593 6.0447827 -384.87047 0 702800 -384.87047 -384.87047 -0.57555946 -0.58634187 -0.073510464 -1.0668261 -384.87047 0 702900 -384.87047 -384.87047 -0.020438487 -0.058860203 -0.028552319 0.02609706 -384.87047 0 702975 -384.87047 -384.87047 0.0012790356 0.0011801892 0.001909407 0.00074751065 -384.87047 0 Loop time of 0.310282 on 1 procs for 315 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 = -384.87029062 -384.870472224 -384.870472224 Force two-norm initial, final = 0.255053 3.28585e-06 Force max component initial, final = 0.16502 2.29666e-06 Final line search alpha, max atom move = 1 2.29666e-06 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26752 | 0.26752 | 0.26752 | 0.0 | 86.22 Neigh | 0.007051 | 0.007051 | 0.007051 | 0.0 | 2.27 Comm | 0.0087078 | 0.0087078 | 0.0087078 | 0.0 | 2.81 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.10 Other | | 0.02663 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702975 -384.84292 -384.84292 83.736267 122.34599 -103.4225 232.28531 -384.84292 0 702983 -384.84311 -384.84311 187.13695 147.09785 131.07746 283.23556 -384.84311 0 Loop time of 0.0287611 on 1 procs for 8 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 = -384.842916438 -384.843108727 -384.843108727 Force two-norm initial, final = 0.348434 0.419956 Force max component initial, final = 0.279318 0.340529 Final line search alpha, max atom move = 4.074e-08 1.38731e-08 Iterations, force evaluations = 8 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022001 | 0.022001 | 0.022001 | 0.0 | 76.49 Neigh | 0.0037577 | 0.0037577 | 0.0037577 | 0.0 | 13.07 Comm | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.08 Other | | 0.002012 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 702983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702983 -384.797 -384.797 326.53148 252.17269 55.066235 672.35553 -384.797 0 703000 -384.80101 -384.80101 -127.16011 -14.128658 -223.61427 -143.73741 -384.80101 0 703100 -384.80178 -384.80178 0.6006545 -0.68720589 0.74692808 1.7422413 -384.80178 0 703200 -384.80179 -384.80179 -0.023293726 -0.15552034 0.092738558 -0.0070993974 -384.80179 0 703300 -384.80179 -384.80179 -0.40939839 -0.092897728 -0.32330103 -0.81199641 -384.80179 0 703400 -384.80179 -384.80179 -0.00088550147 0.0032526892 -0.024999497 0.019090304 -384.80179 0 703500 -384.80179 -384.80179 -6.0372808e-05 -4.2038042e-05 -0.00056709449 0.00042801411 -384.80179 0 703600 -384.80179 -384.80179 -2.5198353e-05 -5.3369943e-05 -1.6340482e-05 -5.884632e-06 -384.80179 0 703700 -384.80179 -384.80179 8.2144168e-08 6.8085867e-08 -3.1015929e-08 2.0936257e-07 -384.80179 0 703800 -384.80179 -384.80179 4.3194175e-08 -2.3992751e-08 2.7335129e-08 1.2624015e-07 -384.80179 0 703816 -384.80179 -384.80179 3.7997248e-08 4.8660371e-08 1.5912586e-08 4.9418788e-08 -384.80179 0 Loop time of 0.84838 on 1 procs for 833 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 = -384.797003353 -384.801787891 -384.801787891 Force two-norm initial, final = 0.8878 8.68556e-11 Force max component initial, final = 0.808384 5.9407e-11 Final line search alpha, max atom move = 1 5.9407e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71207 | 0.71207 | 0.71207 | 0.0 | 83.93 Neigh | 0.039124 | 0.039124 | 0.039124 | 0.0 | 4.61 Comm | 0.024909 | 0.024909 | 0.024909 | 0.0 | 2.94 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.10 Other | | 0.07124 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703816 -384.74563 -384.74563 172.80861 66.149139 -39.283041 491.55972 -384.74563 0 703900 -384.74881 -384.74881 -2.6772545 21.670194 -31.579378 1.8774198 -384.74881 0 704000 -384.74884 -384.74884 -2.096895 -1.2461905 -1.5505677 -3.4939266 -384.74884 0 704100 -384.74884 -384.74884 -0.82303683 -0.027840882 -1.4457304 -0.99553923 -384.74884 0 704200 -384.74884 -384.74884 -0.25527063 0.014852208 -0.75469557 -0.025968544 -384.74884 0 704300 -384.74884 -384.74884 0.0076598924 0.0045257283 0.028254022 -0.0098000732 -384.74884 0 704400 -384.74884 -384.74884 0.00018832228 0.0011637238 -0.00037023132 -0.00022852566 -384.74884 0 704500 -384.74884 -384.74884 3.4654734e-06 2.291011e-06 4.4754463e-06 3.6299628e-06 -384.74884 0 704600 -384.74884 -384.74884 -1.1402348e-08 -2.210187e-08 9.1250245e-09 -2.1230198e-08 -384.74884 0 704613 -384.74884 -384.74884 7.6716386e-09 1.5072741e-08 -8.7957648e-10 8.821751e-09 -384.74884 0 Loop time of 0.783841 on 1 procs for 797 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 = -384.745631662 -384.748837582 -384.748837582 Force two-norm initial, final = 0.619971 3.65304e-11 Force max component initial, final = 0.591264 1.81365e-11 Final line search alpha, max atom move = 1 1.81365e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66188 | 0.66188 | 0.66188 | 0.0 | 84.44 Neigh | 0.033285 | 0.033285 | 0.033285 | 0.0 | 4.25 Comm | 0.022516 | 0.022516 | 0.022516 | 0.0 | 2.87 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.10 Other | | 0.06526 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704613 -384.68424 -384.68424 202.115 39.967093 -10.329145 576.70704 -384.68424 0 704700 -384.68845 -384.68845 -7.133007 -18.186999 -0.14333503 -3.0686872 -384.68845 0 704800 -384.68851 -384.68851 0.90674898 1.2124846 -0.43434201 1.9421043 -384.68851 0 704900 -384.68851 -384.68851 -1.0957505 -2.6775124 0.32965708 -0.93939608 -384.68851 0 705000 -384.68851 -384.68851 -0.017717219 0.00052302033 -0.11924752 0.065572838 -384.68851 0 705100 -384.68851 -384.68851 0.00061393076 -0.029630407 0.0055228338 0.025949365 -384.68851 0 705200 -384.68851 -384.68851 0.0049955667 0.035475436 0.015663106 -0.036151842 -384.68851 0 705300 -384.68851 -384.68851 0.00067609829 -0.00073113462 0.002857619 -9.818949e-05 -384.68851 0 705400 -384.68851 -384.68851 -6.6888398e-05 -0.00041738875 0.00029384586 -7.7122313e-05 -384.68851 0 705478 -384.68851 -384.68851 -3.0468371e-07 9.2637099e-08 -7.9845135e-07 -2.0823688e-07 -384.68851 0 Loop time of 0.882087 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 = -384.684242778 -384.688512724 -384.688512724 Force two-norm initial, final = 0.720427 1.6046e-09 Force max component initial, final = 0.693851 9.60991e-10 Final line search alpha, max atom move = 1 9.60991e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74031 | 0.74031 | 0.74031 | 0.0 | 83.93 Neigh | 0.041198 | 0.041198 | 0.041198 | 0.0 | 4.67 Comm | 0.025612 | 0.025612 | 0.025612 | 0.0 | 2.90 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.09 Other | | 0.07399 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 91 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705478 -384.62061 -384.62061 216.74523 15.991468 12.487262 621.75697 -384.62061 0 705500 -384.62488 -384.62488 89.211889 45.913236 167.74527 53.977165 -384.62488 0 705600 -384.62543 -384.62543 -2.4638213 -0.30535813 0.19616771 -7.2822736 -384.62543 0 705700 -384.62544 -384.62544 4.6087382 6.9379563 2.3133325 4.5749258 -384.62544 0 705800 -384.62544 -384.62544 -0.10825536 0.0097110325 -0.48117323 0.14669611 -384.62544 0 705900 -384.62544 -384.62544 -0.00023593923 -9.1100424e-05 -0.00051138188 -0.00010533538 -384.62544 0 706000 -384.62544 -384.62544 -3.6317871e-06 -3.4095852e-05 5.1056965e-06 1.8094794e-05 -384.62544 0 706100 -384.62544 -384.62544 -3.1280011e-06 -5.6827513e-06 -8.4781502e-06 4.7768982e-06 -384.62544 0 706200 -384.62544 -384.62544 6.3062191e-09 -1.7385561e-07 9.3648612e-08 9.9125656e-08 -384.62544 0 706279 -384.62544 -384.62544 -1.7875069e-09 -6.1043152e-09 -3.0502463e-09 3.7920409e-09 -384.62544 0 Loop time of 0.805283 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.6206096 -384.625442977 -384.625442977 Force two-norm initial, final = 0.774702 1.45818e-11 Force max component initial, final = 0.748275 7.35054e-12 Final line search alpha, max atom move = 1 7.35054e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67907 | 0.67907 | 0.67907 | 0.0 | 84.33 Neigh | 0.034133 | 0.034133 | 0.034133 | 0.0 | 4.24 Comm | 0.02347 | 0.02347 | 0.02347 | 0.0 | 2.91 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.09 Other | | 0.06773 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706279 -384.55857 -384.55857 218.3491 -2.1476117 28.290997 628.90393 -384.55857 0 706300 -384.56283 -384.56283 9.0726752 15.288558 -33.067197 44.996665 -384.56283 0 706400 -384.5634 -384.5634 -5.3674364 -4.8043527 1.4806835 -12.77864 -384.5634 0 706500 -384.56341 -384.56341 1.2414647 1.7380911 1.6585412 0.32776193 -384.56341 0 706600 -384.56341 -384.56341 0.21383267 -0.32816578 0.19624875 0.77341504 -384.56341 0 706700 -384.56341 -384.56341 -0.0025855661 -0.16759987 0.11841975 0.041423431 -384.56341 0 706800 -384.56341 -384.56341 0.00049869637 -0.0066201917 0.0087939807 -0.00067769988 -384.56341 0 706900 -384.56341 -384.56341 0.0020464018 -0.00028379626 0.004647624 0.0017753778 -384.56341 0 706909 -384.56341 -384.56341 0.00094632664 0.0014576715 0.0004979675 0.00088334092 -384.56341 0 Loop time of 0.661463 on 1 procs for 630 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 = -384.558566379 -384.563413581 -384.563413581 Force two-norm initial, final = 0.783441 2.36014e-06 Force max component initial, final = 0.757131 1.75589e-06 Final line search alpha, max atom move = 1 1.75589e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55275 | 0.55275 | 0.55275 | 0.0 | 83.57 Neigh | 0.033253 | 0.033253 | 0.033253 | 0.0 | 5.03 Comm | 0.019265 | 0.019265 | 0.019265 | 0.0 | 2.91 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.10 Other | | 0.0554 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706909 -384.5008 -384.5008 209.35664 -14.124798 37.54764 604.64707 -384.5008 0 707000 -384.50519 -384.50519 -9.1607644 -1.7661234 -31.454075 5.7379048 -384.50519 0 707100 -384.50522 -384.50522 0.4579196 0.4007606 -2.1715852 3.1445834 -384.50522 0 707200 -384.50522 -384.50522 -0.23137613 -0.44531918 -0.2412417 -0.0075675045 -384.50522 0 707300 -384.50522 -384.50522 -0.0029402326 0.0038596073 0.00076388968 -0.013444195 -384.50522 0 707400 -384.50522 -384.50522 2.982969e-05 -0.00024879334 0.00011540688 0.00022287554 -384.50522 0 707500 -384.50522 -384.50522 -2.2381266e-06 -2.4221908e-06 -4.1504811e-06 -1.4170801e-07 -384.50522 0 707600 -384.50522 -384.50522 -7.7915035e-07 -6.6278838e-07 -8.8779674e-07 -7.8686593e-07 -384.50522 0 707700 -384.50522 -384.50522 -9.1610336e-08 -1.4491178e-07 -6.6123208e-08 -6.3796021e-08 -384.50522 0 707706 -384.50522 -384.50522 -6.3092824e-08 -2.4440866e-08 -9.2566115e-08 -7.2271492e-08 -384.50522 0 Loop time of 0.782983 on 1 procs for 797 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.500803325 -384.505223378 -384.505223378 Force two-norm initial, final = 0.753598 1.44957e-10 Force max component initial, final = 0.728187 1.11516e-10 Final line search alpha, max atom move = 1 1.11516e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65431 | 0.65431 | 0.65431 | 0.0 | 83.57 Neigh | 0.041562 | 0.041562 | 0.041562 | 0.0 | 5.31 Comm | 0.022939 | 0.022939 | 0.022939 | 0.0 | 2.93 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.10 Other | | 0.06327 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 102 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707706 -384.49819 -384.49819 24.053952 9.1528616 -6.7191257 69.728121 -384.49819 0 707800 -384.49825 -384.49825 -0.64697563 1.4374445 -1.3165615 -2.06181 -384.49825 0 707900 -384.49825 -384.49825 -0.20398922 -0.14766468 -0.25024214 -0.21406085 -384.49825 0 707968 -384.49825 -384.49825 -0.008366288 0.0055786027 -0.0083523026 -0.022325164 -384.49825 0 Loop time of 0.257255 on 1 procs for 262 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 = -384.498191986 -384.49825448 -384.49825448 Force two-norm initial, final = 0.0877494 3.13383e-05 Force max component initial, final = 0.0840047 2.68956e-05 Final line search alpha, max atom move = 1 2.68956e-05 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21898 | 0.21898 | 0.21898 | 0.0 | 85.12 Neigh | 0.0089598 | 0.0089598 | 0.0089598 | 0.0 | 3.48 Comm | 0.0073099 | 0.0073099 | 0.0073099 | 0.0 | 2.84 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.01 Modify | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.10 Other | | 0.0217 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 707968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707968 -384.44168 -384.44168 194.35649 -18.916081 39.890679 562.09486 -384.44168 0 708000 -384.44514 -384.44514 -5.1623128 -43.222943 20.312369 7.4236353 -384.44514 0 708100 -384.44546 -384.44546 3.4358335 -6.1780324 7.7020703 8.7834626 -384.44546 0 708200 -384.44546 -384.44546 0.061089599 -0.86049575 1.3598014 -0.31603684 -384.44546 0 708300 -384.44546 -384.44546 0.00064229723 0.0088503523 -0.0088068655 0.0018834049 -384.44546 0 708400 -384.44546 -384.44546 -4.9907629e-07 -6.5621975e-05 -5.118528e-05 0.00011531003 -384.44546 0 708500 -384.44546 -384.44546 -7.6952211e-10 -1.9250589e-08 2.5862137e-08 -8.920114e-09 -384.44546 0 708532 -384.44546 -384.44546 -1.1571229e-09 -2.7572424e-09 -2.8498853e-09 2.1357591e-09 -384.44546 0 Loop time of 0.577283 on 1 procs for 564 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.441680887 -384.445462339 -384.445462339 Force two-norm initial, final = 0.700726 1.14004e-11 Force max component initial, final = 0.677212 3.43462e-12 Final line search alpha, max atom move = 1 3.43462e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48307 | 0.48307 | 0.48307 | 0.0 | 83.68 Neigh | 0.02964 | 0.02964 | 0.02964 | 0.0 | 5.13 Comm | 0.016712 | 0.016712 | 0.016712 | 0.0 | 2.89 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.09 Other | | 0.04723 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708532 -384.39683 -384.39683 170.89226 -22.894267 39.392158 496.1789 -384.39683 0 708600 -384.39967 -384.39967 -2.885734 -2.0509879 -2.9284102 -3.6778038 -384.39967 0 708700 -384.39977 -384.39977 0.61148393 0.6233583 0.59354196 0.61755152 -384.39977 0 708800 -384.39977 -384.39977 0.39963733 0.29927971 0.85637847 0.043253817 -384.39977 0 708900 -384.39977 -384.39977 -0.055480834 -0.061796456 -0.065863289 -0.038782757 -384.39977 0 709000 -384.39977 -384.39977 -0.015504366 -0.016385802 -0.030936899 0.00080960481 -384.39977 0 709100 -384.39977 -384.39977 -0.00028054639 -0.00030032561 -0.00054958769 8.2741141e-06 -384.39977 0 709200 -384.39977 -384.39977 -1.3683992e-06 -1.3692897e-06 -1.8847583e-06 -8.5114944e-07 -384.39977 0 709300 -384.39977 -384.39977 1.4394302e-07 1.0390498e-07 1.8657124e-07 1.4135283e-07 -384.39977 0 709400 -384.39977 -384.39977 -1.0451557e-08 -9.9155542e-09 -1.2644831e-08 -8.7942854e-09 -384.39977 0 709416 -384.39977 -384.39977 -1.2206378e-08 -1.764226e-08 -9.8645196e-10 -1.7990421e-08 -384.39977 0 Loop time of 0.904901 on 1 procs for 884 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 = -384.396831832 -384.399771909 -384.399771909 Force two-norm initial, final = 0.618924 3.15644e-11 Force max component initial, final = 0.598003 2.16799e-11 Final line search alpha, max atom move = 1 2.16799e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77259 | 0.77259 | 0.77259 | 0.0 | 85.38 Neigh | 0.028718 | 0.028718 | 0.028718 | 0.0 | 3.17 Comm | 0.025613 | 0.025613 | 0.025613 | 0.0 | 2.83 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.10 Other | | 0.07691 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709416 -384.35941 -384.35941 144.87989 -22.564663 36.152923 421.05142 -384.35941 0 709500 -384.36149 -384.36149 2.9710918 23.653285 -18.235469 3.4954589 -384.36149 0 709600 -384.36153 -384.36153 -0.44029948 -0.6951188 -0.35814118 -0.26763846 -384.36153 0 709700 -384.36153 -384.36153 -0.48516642 -1.0424931 -0.32123314 -0.091773039 -384.36153 0 709800 -384.36153 -384.36153 -0.0195687 -0.10975755 0.15761734 -0.10656589 -384.36153 0 709900 -384.36153 -384.36153 -0.023787482 -0.053407583 -0.071502519 0.053547657 -384.36153 0 710000 -384.36153 -384.36153 0.0018122464 0.0017456452 0.0021072955 0.0015837985 -384.36153 0 710100 -384.36153 -384.36153 -6.9385191e-06 -7.2247965e-06 1.6396111e-05 -2.9986872e-05 -384.36153 0 710200 -384.36153 -384.36153 -1.0045041e-08 -3.9847145e-09 -1.2122235e-08 -1.4028173e-08 -384.36153 0 710295 -384.36153 -384.36153 2.7549643e-09 3.1893148e-09 2.7060359e-09 2.3695422e-09 -384.36153 0 Loop time of 0.911581 on 1 procs for 879 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.359408731 -384.361529883 -384.361529883 Force two-norm initial, final = 0.52546 6.0294e-12 Force max component initial, final = 0.507619 3.84655e-12 Final line search alpha, max atom move = 1 3.84655e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7692 | 0.7692 | 0.7692 | 0.0 | 84.38 Neigh | 0.038532 | 0.038532 | 0.038532 | 0.0 | 4.23 Comm | 0.026305 | 0.026305 | 0.026305 | 0.0 | 2.89 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.10 Other | | 0.07647 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710295 -384.32966 -384.32966 116.49735 -21.308096 30.382897 340.41724 -384.32966 0 710300 -384.33015 -384.33015 70.332697 -79.328658 -228.76619 519.09294 -384.33015 0 710400 -384.33087 -384.33087 1.0322926 0.79236991 2.2700155 0.034492531 -384.33087 0 710500 -384.33088 -384.33088 0.43784286 0.49237164 0.52671384 0.2944431 -384.33088 0 710600 -384.33088 -384.33088 -0.1241376 -0.095428764 -0.13984054 -0.13714348 -384.33088 0 710700 -384.33088 -384.33088 -0.02547292 -0.036507944 -0.011327524 -0.028583291 -384.33088 0 710800 -384.33088 -384.33088 0.014487462 0.028709793 0.041365839 -0.026613245 -384.33088 0 710900 -384.33088 -384.33088 0.0003677225 -0.0020917304 -0.001742272 0.0049371699 -384.33088 0 711000 -384.33088 -384.33088 2.0246765e-05 -3.3018284e-05 7.2436033e-05 2.1322546e-05 -384.33088 0 711100 -384.33088 -384.33088 -7.8966554e-06 -8.5513616e-06 -7.9863603e-06 -7.1522443e-06 -384.33088 0 711200 -384.33088 -384.33088 -1.781138e-09 4.1704937e-08 -4.2444808e-08 -4.6035433e-09 -384.33088 0 711253 -384.33088 -384.33088 -1.2753661e-09 -1.6099029e-09 -7.9212034e-10 -1.4240751e-09 -384.33088 0 Loop time of 0.972108 on 1 procs for 958 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.329659311 -384.330883657 -384.330883657 Force two-norm initial, final = 0.425034 3.36543e-12 Force max component initial, final = 0.41052 1.94206e-12 Final line search alpha, max atom move = 1 1.94206e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82719 | 0.82719 | 0.82719 | 0.0 | 85.09 Neigh | 0.03533 | 0.03533 | 0.03533 | 0.0 | 3.63 Comm | 0.027798 | 0.027798 | 0.027798 | 0.0 | 2.86 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.09 Other | | 0.08068 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19508 ave 19508 max 19508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19508 Ave neighs/atom = 168.172 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711253 -384.30737 -384.30737 87.248743 -17.354651 23.452101 255.64878 -384.30737 0 711258 -384.30747 -384.30747 -65.575291 -126.78805 -151.40053 81.462705 -384.30747 0 Loop time of 0.031522 on 1 procs for 5 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.307372797 -384.307468869 -384.307468869 Force two-norm initial, final = 0.319423 0.266958 Force max component initial, final = 0.308366 0.182636 Final line search alpha, max atom move = 1.13947e-07 2.0811e-08 Iterations, force evaluations = 5 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023477 | 0.023477 | 0.023477 | 0.0 | 74.48 Neigh | 0.0045426 | 0.0045426 | 0.0045426 | 0.0 | 14.41 Comm | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.09 Other | | 0.002411 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 711258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711258 -384.29068 -384.29068 -3.4880418 -139.53282 -134.45493 263.52362 -384.29068 0 711259 -384.29068 -384.29068 -3.4880418 -139.53282 -134.45493 263.52362 -384.29068 0 Loop time of 0.019007 on 1 procs for 1 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.290679579 -384.290679579 -384.290679579 Force two-norm initial, final = 0.413603 0.413603 Force max component initial, final = 0.31793 0.31793 Final line search alpha, max atom move = 5.99928e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016077 | 0.016077 | 0.016077 | 0.0 | 84.58 Neigh | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 4.33 Comm | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.07 Other | | 0.001549 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711259 -384.2813 -384.2813 31.148138 -146.15752 -124.84571 364.44764 -384.2813 0 711300 -384.28434 -384.28434 -4.9665537 59.779575 -56.051326 -18.62791 -384.28434 0 711302 -384.28436 -384.28436 22.95141 32.095772 -23.188817 59.947273 -384.28436 0 Loop time of 0.069032 on 1 procs for 43 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.281297843 -384.284358218 -384.284358218 Force two-norm initial, final = 0.520434 0.0876542 Force max component initial, final = 0.43969 0.072311 Final line search alpha, max atom move = 1.21634e-06 8.79545e-08 Iterations, force evaluations = 43 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050271 | 0.050271 | 0.050271 | 0.0 | 72.82 Neigh | 0.011525 | 0.011525 | 0.011525 | 0.0 | 16.70 Comm | 0.002383 | 0.002383 | 0.002383 | 0.0 | 3.45 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.08 Other | | 0.004777 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711302 -384.2831 -384.2831 27.794927 33.934312 -22.783974 72.234443 -384.2831 0 711400 -384.28328 -384.28328 -1.1349732 -0.14983482 -2.4830027 -0.77208205 -384.28328 0 711500 -384.28328 -384.28328 -0.89738684 -1.1156121 -2.5928141 1.0162657 -384.28328 0 711600 -384.28328 -384.28328 -0.33446291 -0.56742339 -0.46093598 0.02497064 -384.28328 0 711700 -384.28328 -384.28328 0.031368091 0.29902418 -0.4908143 0.28589439 -384.28328 0 711800 -384.28328 -384.28328 0.0049440413 -0.018606272 0.011417362 0.022021034 -384.28328 0 711900 -384.28328 -384.28328 0.078040636 0.016735537 0.065197996 0.15218837 -384.28328 0 712000 -384.28328 -384.28328 0.013589167 0.01683499 0.019021236 0.0049112769 -384.28328 0 712100 -384.28328 -384.28328 4.4874266e-05 -0.00044392898 0.00064287437 -6.4322595e-05 -384.28328 0 712200 -384.28328 -384.28328 4.3247742e-08 -2.0478498e-07 -1.1421345e-07 4.4874165e-07 -384.28328 0 712276 -384.28328 -384.28328 6.2251859e-09 -5.0978382e-09 4.7204283e-09 1.9052968e-08 -384.28328 0 Loop time of 1.01049 on 1 procs for 974 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 = -384.283104499 -384.283284409 -384.283284409 Force two-norm initial, final = 0.101001 3.92275e-11 Force max component initial, final = 0.0871589 2.2989e-11 Final line search alpha, max atom move = 1 2.2989e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87561 | 0.87561 | 0.87561 | 0.0 | 86.65 Neigh | 0.018964 | 0.018964 | 0.018964 | 0.0 | 1.88 Comm | 0.027548 | 0.027548 | 0.027548 | 0.0 | 2.73 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.09 Other | | 0.08724 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712276 -384.28975 -384.28975 -24.736332 4.6895091 -7.7911492 -71.107356 -384.28975 0 712300 -384.28981 -384.28981 3.3168391 -0.43287719 0.66752419 9.7158702 -384.28981 0 712400 -384.28982 -384.28982 -0.52331934 -0.40302817 -0.55719826 -0.60973157 -384.28982 0 712500 -384.28982 -384.28982 -0.29115991 -0.072502275 -0.16779482 -0.63318264 -384.28982 0 712600 -384.28982 -384.28982 -0.0059381522 -0.02928004 -0.001673928 0.013139512 -384.28982 0 712700 -384.28982 -384.28982 -0.00058544516 -0.0012444207 -0.00010684128 -0.00040507356 -384.28982 0 712800 -384.28982 -384.28982 -1.0200255e-06 -5.3434032e-07 -7.2936743e-07 -1.7963689e-06 -384.28982 0 712900 -384.28982 -384.28982 -2.166059e-08 -1.1188358e-08 -1.5804235e-08 -3.7989178e-08 -384.28982 0 712998 -384.28982 -384.28982 1.3457343e-09 -1.0357239e-08 7.4861099e-09 6.9083315e-09 -384.28982 0 Loop time of 0.716313 on 1 procs for 722 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 = -384.289753211 -384.289823333 -384.289823333 Force two-norm initial, final = 0.0891243 1.77334e-11 Force max component initial, final = 0.0858026 1.24968e-11 Final line search alpha, max atom move = 1 1.24968e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62616 | 0.62616 | 0.62616 | 0.0 | 87.41 Neigh | 0.0092216 | 0.0092216 | 0.0092216 | 0.0 | 1.29 Comm | 0.019444 | 0.019444 | 0.019444 | 0.0 | 2.71 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.10 Other | | 0.06064 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 712998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712998 -384.30317 -384.30317 -50.822174 9.975015 -14.853218 -147.58832 -384.30317 0 713000 -384.30318 -384.30318 -13.227226 -18.378725 -20.75247 -0.55048318 -384.30318 0 713100 -384.30345 -384.30345 3.5340036 17.271357 -7.3739712 0.70462483 -384.30345 0 713200 -384.30345 -384.30345 -0.82872297 -0.6714992 -0.41525381 -1.3994159 -384.30345 0 713300 -384.30345 -384.30345 -0.2680721 -0.22940899 -0.48465274 -0.090154578 -384.30345 0 713400 -384.30345 -384.30345 0.0061404664 0.0068126436 0.0082801379 0.0033286176 -384.30345 0 713500 -384.30345 -384.30345 -0.0005623558 -0.00076777324 0.00011931478 -0.0010386089 -384.30345 0 713600 -384.30345 -384.30345 2.3738834e-07 -2.1032719e-06 -3.8264688e-07 3.1980838e-06 -384.30345 0 713700 -384.30345 -384.30345 5.6154731e-07 7.3390715e-07 4.4736502e-07 5.0336976e-07 -384.30345 0 713795 -384.30345 -384.30345 -7.8448179e-10 2.1005845e-09 2.0854641e-10 -4.6625763e-09 -384.30345 0 Loop time of 0.775043 on 1 procs for 797 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.303165224 -384.303453792 -384.303453792 Force two-norm initial, final = 0.184587 6.7904e-12 Force max component initial, final = 0.17808 5.62601e-12 Final line search alpha, max atom move = 1 5.62601e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67566 | 0.67566 | 0.67566 | 0.0 | 87.18 Neigh | 0.011958 | 0.011958 | 0.011958 | 0.0 | 1.54 Comm | 0.020974 | 0.020974 | 0.020974 | 0.0 | 2.71 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.10 Other | | 0.06553 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 713795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713795 -384.3242 -384.3242 -78.657965 12.165218 -22.106254 -226.03286 -384.3242 0 713800 -384.32457 -384.32457 -93.327177 -280.04301 27.390157 -27.328674 -384.32457 0 713900 -384.32487 -384.32487 1.7604248 3.2826768 -0.14063248 2.1392301 -384.32487 0 714000 -384.32487 -384.32487 0.5081443 1.0679334 -0.060358502 0.51685797 -384.32487 0 714100 -384.32487 -384.32487 0.18312856 -0.0016191086 0.39539528 0.15560952 -384.32487 0 714200 -384.32487 -384.32487 -0.020225822 -0.025279181 -0.048970628 0.013572344 -384.32487 0 714300 -384.32487 -384.32487 -3.8202986e-05 -0.0001579782 3.0437312e-05 1.2931926e-05 -384.32487 0 714400 -384.32487 -384.32487 -6.8101209e-05 -9.1075511e-05 -4.4278695e-05 -6.894942e-05 -384.32487 0 714500 -384.32487 -384.32487 2.7106359e-07 2.7103136e-07 2.7663386e-07 2.6552556e-07 -384.32487 0 714600 -384.32487 -384.32487 6.1243736e-10 8.6279778e-10 -3.8801636e-09 4.8546779e-09 -384.32487 0 714629 -384.32487 -384.32487 -5.2203863e-09 -6.745364e-09 -5.9346714e-09 -2.9811236e-09 -384.32487 0 Loop time of 0.828268 on 1 procs for 834 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 = -384.324200668 -384.324868704 -384.324868704 Force two-norm initial, final = 0.282183 1.54518e-11 Force max component initial, final = 0.272702 8.13624e-12 Final line search alpha, max atom move = 1 8.13624e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71631 | 0.71631 | 0.71631 | 0.0 | 86.48 Neigh | 0.019613 | 0.019613 | 0.019613 | 0.0 | 2.37 Comm | 0.022542 | 0.022542 | 0.022542 | 0.0 | 2.72 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.09 Other | | 0.06886 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714629 -384.35232 -384.35232 -102.946 17.645478 -27.699534 -298.78395 -384.35232 0 714700 -384.35384 -384.35384 2.1359739 -1.9359874 4.900388 3.4435211 -384.35384 0 714800 -384.35385 -384.35385 -0.50367978 -0.66064814 -0.67849981 -0.17189139 -384.35385 0 714900 -384.35385 -384.35385 -0.31296182 -0.089929518 -0.066018534 -0.78293742 -384.35385 0 715000 -384.35385 -384.35385 0.93554645 1.2110662 0.4693481 1.126225 -384.35385 0 715100 -384.35385 -384.35385 0.031156769 0.030232482 0.019037329 0.044200496 -384.35385 0 715200 -384.35385 -384.35385 0.0031446457 0.016582029 -0.012624272 0.0054761804 -384.35385 0 715259 -384.35385 -384.35385 -0.00050796462 0.00028355015 -0.0013691329 -0.00043831112 -384.35385 0 Loop time of 0.637278 on 1 procs for 630 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.352320121 -384.353852922 -384.353852922 Force two-norm initial, final = 0.372967 4.86715e-06 Force max component initial, final = 0.360413 1.65122e-06 Final line search alpha, max atom move = 1 1.65122e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54362 | 0.54362 | 0.54362 | 0.0 | 85.30 Neigh | 0.022575 | 0.022575 | 0.022575 | 0.0 | 3.54 Comm | 0.017889 | 0.017889 | 0.017889 | 0.0 | 2.81 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.09 Other | | 0.05245 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715259 -384.38879 -384.38879 -129.41501 18.02924 -35.226526 -371.04773 -384.38879 0 715300 -384.39051 -384.39051 8.7054075 4.2280654 -1.7184775 23.606635 -384.39051 0 715400 -384.39061 -384.39061 -0.5576532 -0.18749037 -0.7085352 -0.77693405 -384.39061 0 715500 -384.39062 -384.39062 -0.00041767894 -0.084753903 -0.015122192 0.098623059 -384.39062 0 715600 -384.39062 -384.39062 0.0054631249 0.0055118808 0.0053766753 0.0055008185 -384.39062 0 715700 -384.39062 -384.39062 5.0217754e-08 -5.0548941e-06 8.4226161e-06 -3.2170687e-06 -384.39062 0 715800 -384.39062 -384.39062 6.3994585e-10 6.2559623e-09 -3.6442139e-09 -6.9191087e-10 -384.39062 0 715825 -384.39062 -384.39062 7.0828237e-09 8.6926794e-09 5.2595884e-09 7.2962034e-09 -384.39062 0 Loop time of 0.593186 on 1 procs for 566 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.388787359 -384.390623692 -384.390623692 Force two-norm initial, final = 0.462997 1.73647e-11 Force max component initial, final = 0.447484 1.04794e-11 Final line search alpha, max atom move = 1 1.04794e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50163 | 0.50163 | 0.50163 | 0.0 | 84.57 Neigh | 0.024811 | 0.024811 | 0.024811 | 0.0 | 4.18 Comm | 0.016736 | 0.016736 | 0.016736 | 0.0 | 2.82 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.09 Other | | 0.04934 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715825 -384.432 -384.432 -150.58243 17.789073 -36.800735 -432.73562 -384.432 0 715900 -384.43447 -384.43447 -5.1101204 -25.105076 20.73012 -10.955405 -384.43447 0 716000 -384.43455 -384.43455 0.18534108 0.47013112 -4.1406425 4.2265346 -384.43455 0 716100 -384.43455 -384.43455 0.037108472 0.03770671 0.0066308821 0.066987823 -384.43455 0 716200 -384.43455 -384.43455 0.001998337 0.0044868246 -0.0044846679 0.0059928542 -384.43455 0 716300 -384.43455 -384.43455 6.2906275e-07 4.3391217e-06 -6.2285981e-06 3.7766647e-06 -384.43455 0 716400 -384.43455 -384.43455 -8.7964362e-08 -1.5945918e-06 1.6018439e-06 -2.7114521e-07 -384.43455 0 716457 -384.43455 -384.43455 -3.4512327e-10 2.5384467e-10 -6.3543732e-10 -6.5377716e-10 -384.43455 0 Loop time of 0.64352 on 1 procs for 632 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.43199526 -384.434547377 -384.434547377 Force two-norm initial, final = 0.539637 4.98898e-12 Force max component initial, final = 0.52174 1.2458e-12 Final line search alpha, max atom move = 1 1.2458e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53242 | 0.53242 | 0.53242 | 0.0 | 82.74 Neigh | 0.040273 | 0.040273 | 0.040273 | 0.0 | 6.26 Comm | 0.018778 | 0.018778 | 0.018778 | 0.0 | 2.92 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.09 Other | | 0.05134 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716457 -384.4824 -384.4824 -170.89141 14.015416 -38.01408 -488.67556 -384.4824 0 716500 -384.48556 -384.48556 19.055581 13.218918 8.383733 35.564092 -384.48556 0 716600 -384.48571 -384.48571 -2.4347294 -4.9886164 0.81901236 -3.1345841 -384.48571 0 716700 -384.48571 -384.48571 -0.79869438 -1.9049704 -0.22618137 -0.26493132 -384.48571 0 716800 -384.48571 -384.48571 -1.4856661 -2.854228 -1.0411912 -0.56157915 -384.48571 0 716900 -384.48571 -384.48571 -0.053698426 -0.093009041 -0.049444075 -0.018642162 -384.48571 0 717000 -384.48571 -384.48571 -0.0006707062 -0.0021555713 5.0080432e-05 9.3372254e-05 -384.48571 0 717100 -384.48571 -384.48571 -1.7589117e-06 -1.8254026e-06 -5.3620457e-06 1.9107132e-06 -384.48571 0 717200 -384.48571 -384.48571 -1.0964851e-06 -1.1205475e-06 -1.0663329e-06 -1.102575e-06 -384.48571 0 717300 -384.48571 -384.48571 3.8164065e-08 6.4010573e-08 8.4903052e-08 -3.4421431e-08 -384.48571 0 717400 -384.48571 -384.48571 6.7579685e-09 7.6978448e-09 -8.558516e-09 2.1134577e-08 -384.48571 0 717443 -384.48571 -384.48571 -8.415496e-09 -3.0399772e-09 -1.2649375e-08 -9.5571358e-09 -384.48571 0 Loop time of 1.0401 on 1 procs for 986 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 = -384.482401109 -384.485710047 -384.485710047 Force two-norm initial, final = 0.609031 2.0409e-11 Force max component initial, final = 0.589004 1.52417e-11 Final line search alpha, max atom move = 1 1.52417e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87701 | 0.87701 | 0.87701 | 0.0 | 84.32 Neigh | 0.045775 | 0.045775 | 0.045775 | 0.0 | 4.40 Comm | 0.029622 | 0.029622 | 0.029622 | 0.0 | 2.85 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.10 Other | | 0.08644 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717443 -384.53908 -384.53908 -186.47429 8.5811037 -35.554803 -532.44917 -384.53908 0 717500 -384.54297 -384.54297 -14.609794 -15.192321 15.802363 -44.439423 -384.54297 0 717600 -384.54307 -384.54307 -2.5211246 -0.68391823 -4.7858382 -2.0936174 -384.54307 0 717700 -384.54307 -384.54307 -1.0036662 -1.9385403 0.37627354 -1.4487319 -384.54307 0 717800 -384.54307 -384.54307 -0.097989583 -0.35177672 0.236073 -0.17826502 -384.54307 0 717900 -384.54307 -384.54307 -0.22116742 -0.20542511 -0.40857576 -0.049501397 -384.54307 0 718000 -384.54307 -384.54307 -0.074955811 -0.070999592 -0.034669206 -0.11919864 -384.54307 0 718100 -384.54307 -384.54307 -0.0014019414 0.010670219 0.0020076026 -0.016883646 -384.54307 0 718175 -384.54307 -384.54307 0.022785841 0.011614466 0.032778155 0.023964902 -384.54307 0 Loop time of 0.799887 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.539075653 -384.543071724 -384.543071724 Force two-norm initial, final = 0.663207 5.09876e-05 Force max component initial, final = 0.641546 3.94811e-05 Final line search alpha, max atom move = 1 3.94811e-05 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6685 | 0.6685 | 0.6685 | 0.0 | 83.57 Neigh | 0.040691 | 0.040691 | 0.040691 | 0.0 | 5.09 Comm | 0.023405 | 0.023405 | 0.023405 | 0.0 | 2.93 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.09 Other | | 0.06642 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718175 -384.6006 -384.6006 -196.36792 -0.92395993 -28.678017 -559.50178 -384.6006 0 718200 -384.60467 -384.60467 -25.45546 -121.2719 33.167428 11.738092 -384.60467 0 718300 -384.60507 -384.60507 -5.4053524 -11.890592 -12.716578 8.3911133 -384.60507 0 718400 -384.60509 -384.60509 -1.3285154 -2.2491079 -0.55541746 -1.1810207 -384.60509 0 718500 -384.60509 -384.60509 1.4262472 1.7909401 0.19613336 2.2916681 -384.60509 0 718600 -384.60509 -384.60509 0.080915515 0.03533245 0.073925209 0.13348889 -384.60509 0 718700 -384.60509 -384.60509 -0.01486517 0.017093478 -0.0099911335 -0.051697855 -384.60509 0 718800 -384.60509 -384.60509 0.030393784 0.037022854 0.00595719 0.048201308 -384.60509 0 718900 -384.60509 -384.60509 0.017625878 0.059524389 -0.011646128 0.004999374 -384.60509 0 719000 -384.60509 -384.60509 3.419576e-05 -0.00027239202 0.0003992388 -2.4259501e-05 -384.60509 0 719100 -384.60509 -384.60509 2.7576588e-06 1.7422738e-06 1.6227436e-06 4.907959e-06 -384.60509 0 719200 -384.60509 -384.60509 2.205491e-08 1.418317e-07 1.0518168e-07 -1.8084865e-07 -384.60509 0 719300 -384.60509 -384.60509 1.9648161e-09 -1.4939036e-08 1.362554e-08 7.2079447e-09 -384.60509 0 719308 -384.60509 -384.60509 6.4615357e-09 1.01601e-08 7.6155481e-09 1.6089589e-09 -384.60509 0 Loop time of 1.12064 on 1 procs for 1133 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.600599671 -384.605089353 -384.605089353 Force two-norm initial, final = 0.696591 1.69182e-11 Force max component initial, final = 0.673899 1.22303e-11 Final line search alpha, max atom move = 1 1.22303e-11 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95841 | 0.95841 | 0.95841 | 0.0 | 85.52 Neigh | 0.03795 | 0.03795 | 0.03795 | 0.0 | 3.39 Comm | 0.03149 | 0.03149 | 0.03149 | 0.0 | 2.81 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.10 Other | | 0.09146 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719308 -384.66468 -384.66468 -198.60913 -15.32655 -16.35404 -564.14681 -384.66468 0 719400 -384.66925 -384.66925 14.471702 36.506655 20.654434 -13.745983 -384.66925 0 719500 -384.66932 -384.66932 0.23728038 0.19883015 0.23923687 0.27377411 -384.66932 0 719600 -384.66932 -384.66932 -0.085215305 0.16734329 -0.66112399 0.23813478 -384.66932 0 719700 -384.66932 -384.66932 0.0048760106 0.0087669421 0.0024426492 0.0034184406 -384.66932 0 719800 -384.66932 -384.66932 0.0016377461 0.0036325613 -0.0040649219 0.005345599 -384.66932 0 719900 -384.66932 -384.66932 0.00030253604 0.00041434929 5.1987312e-06 0.00048806009 -384.66932 0 720000 -384.66932 -384.66932 0.00014551972 0.00016007668 9.5052046e-05 0.00018143045 -384.66932 0 720083 -384.66932 -384.66932 -5.4782748e-09 -7.0075324e-09 -4.1996609e-09 -5.2276312e-09 -384.66932 0 Loop time of 0.831022 on 1 procs for 775 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.664676834 -384.669317939 -384.669317939 Force two-norm initial, final = 0.702458 2.82827e-11 Force max component initial, final = 0.679246 8.4324e-12 Final line search alpha, max atom move = 1 8.4324e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69353 | 0.69353 | 0.69353 | 0.0 | 83.46 Neigh | 0.043118 | 0.043118 | 0.043118 | 0.0 | 5.19 Comm | 0.024248 | 0.024248 | 0.024248 | 0.0 | 2.92 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.10 Other | | 0.06918 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720083 -384.72798 -384.72798 -190.97956 -34.961934 2.4400811 -540.41684 -384.72798 0 720100 -384.73176 -384.73176 2.5695331 -87.715483 163.15836 -67.734275 -384.73176 0 720200 -384.73227 -384.73227 -12.223065 -34.720245 -12.056751 10.107801 -384.73227 0 720300 -384.7323 -384.7323 1.0858644 2.388167 -0.63984613 1.5092724 -384.7323 0 720400 -384.7323 -384.7323 0.65120258 1.0147313 0.69132276 0.24755368 -384.7323 0 720500 -384.7323 -384.7323 0.054835676 -0.12186163 0.28230124 0.0040674138 -384.7323 0 720600 -384.7323 -384.7323 0.0089947314 0.0093880028 0.01023603 0.0073601618 -384.7323 0 720700 -384.7323 -384.7323 3.4636695e-06 2.468676e-06 3.4182003e-06 4.5041322e-06 -384.7323 0 720800 -384.7323 -384.7323 2.4480157e-07 2.8867578e-07 2.8982258e-07 1.5590634e-07 -384.7323 0 720864 -384.7323 -384.7323 -7.700469e-10 7.4350354e-10 -1.9520086e-09 -1.1016356e-09 -384.7323 0 Loop time of 0.785686 on 1 procs for 781 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 = -384.727978678 -384.73230313 -384.73230313 Force two-norm initial, final = 0.674205 5.73277e-12 Force max component initial, final = 0.650447 2.34855e-12 Final line search alpha, max atom move = 1 2.34855e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65914 | 0.65914 | 0.65914 | 0.0 | 83.89 Neigh | 0.036819 | 0.036819 | 0.036819 | 0.0 | 4.69 Comm | 0.023266 | 0.023266 | 0.023266 | 0.0 | 2.96 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.09 Other | | 0.06561 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 91 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720864 -384.78643 -384.78643 -172.57565 -59.531837 27.77775 -485.97287 -384.78643 0 720900 -384.78976 -384.78976 -8.8840305 -12.611431 5.8159172 -19.856578 -384.78976 0 721000 -384.78995 -384.78995 1.355365 2.0401841 0.47127673 1.5546342 -384.78995 0 721100 -384.78995 -384.78995 -0.020287005 -0.058074491 -0.33269663 0.3299101 -384.78995 0 721200 -384.78995 -384.78995 -0.096821724 -0.045867144 -0.35108478 0.10648675 -384.78995 0 721300 -384.78995 -384.78995 0.2164474 -0.026396204 0.57077024 0.10496815 -384.78995 0 721400 -384.78995 -384.78995 0.033292331 0.0081327423 0.041349277 0.050394973 -384.78995 0 721500 -384.78995 -384.78995 0.062611511 -0.0038213583 0.11870651 0.072949379 -384.78995 0 721600 -384.78995 -384.78995 -0.0025016677 -0.036136846 0.036329439 -0.0076975963 -384.78995 0 721700 -384.78995 -384.78995 -0.00020921858 2.6186274e-06 -0.00061756206 -1.27123e-05 -384.78995 0 721783 -384.78995 -384.78995 8.6793491e-05 6.7438734e-05 9.6219684e-05 9.6722055e-05 -384.78995 0 Loop time of 0.928208 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 = -384.786427327 -384.789954726 -384.789954726 Force two-norm initial, final = 0.61056 1.98833e-07 Force max component initial, final = 0.584731 1.16408e-07 Final line search alpha, max atom move = 1 1.16408e-07 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79263 | 0.79263 | 0.79263 | 0.0 | 85.39 Neigh | 0.03166 | 0.03166 | 0.03166 | 0.0 | 3.41 Comm | 0.025999 | 0.025999 | 0.025999 | 0.0 | 2.80 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.0013931 | 0.0013931 | 0.0013931 | 0.0 | 0.15 Other | | 0.07634 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721783 -384.83582 -384.83582 -144.14539 -91.429152 58.591582 -399.5986 -384.83582 0 721800 -384.83774 -384.83774 15.098968 -8.4954766 45.95463 7.8377507 -384.83774 0 721900 -384.8382 -384.8382 -9.621922 -31.504797 18.612433 -15.973402 -384.8382 0 722000 -384.83822 -384.83822 -0.33810139 -2.0991514 1.0417092 0.043138078 -384.83822 0 722100 -384.83822 -384.83822 0.39076009 1.2053505 1.4628946 -1.4959648 -384.83822 0 722200 -384.83822 -384.83822 -0.18257446 -0.22218351 -0.21597677 -0.10956309 -384.83822 0 722300 -384.83822 -384.83822 -0.074705472 -0.073854156 -0.071690291 -0.078571967 -384.83822 0 722400 -384.83822 -384.83822 -0.048929512 -0.058375724 -0.024712885 -0.063699927 -384.83822 0 722447 -384.83822 -384.83822 -0.0013374395 0.0039679515 -0.0017163741 -0.0062638957 -384.83822 0 Loop time of 0.68358 on 1 procs for 664 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.835823373 -384.838220943 -384.838220943 Force two-norm initial, final = 0.51489 1.69147e-05 Force max component initial, final = 0.480673 7.53649e-06 Final line search alpha, max atom move = 1 7.53649e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5587 | 0.5587 | 0.5587 | 0.0 | 81.73 Neigh | 0.050455 | 0.050455 | 0.050455 | 0.0 | 7.38 Comm | 0.020299 | 0.020299 | 0.020299 | 0.0 | 2.97 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.09 Other | | 0.05337 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 122 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722447 -384.87179 -384.87179 -104.53611 -123.13575 92.265218 -282.73779 -384.87179 0 722500 -384.87296 -384.87296 -2.0995099 -9.3348796 10.078692 -7.042342 -384.87296 0 722600 -384.87302 -384.87302 -1.5231376 -4.087548 1.2659283 -1.7477933 -384.87302 0 722700 -384.87302 -384.87302 -0.25859889 0.13205238 -0.22122551 -0.68662354 -384.87302 0 722800 -384.87302 -384.87302 0.65334655 -0.22975422 2.4082976 -0.2185037 -384.87302 0 722900 -384.87302 -384.87302 0.063606868 0.093137482 0.041338969 0.056344152 -384.87302 0 723000 -384.87302 -384.87302 0.0011814069 0.0014803911 5.6422754e-05 0.002007407 -384.87302 0 723100 -384.87302 -384.87302 9.1166462e-06 1.2737943e-05 -8.9517146e-07 1.5507167e-05 -384.87302 0 723200 -384.87302 -384.87302 5.6151983e-09 2.8440938e-08 -5.845021e-08 4.6854867e-08 -384.87302 0 723212 -384.87302 -384.87302 -9.6580953e-09 -9.5112825e-09 -1.0027363e-08 -9.4356406e-09 -384.87302 0 Loop time of 0.818958 on 1 procs for 765 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.871790593 -384.873024352 -384.873024352 Force two-norm initial, final = 0.398368 2.27508e-11 Force max component initial, final = 0.34003 1.20544e-11 Final line search alpha, max atom move = 1 1.20544e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67547 | 0.67547 | 0.67547 | 0.0 | 82.48 Neigh | 0.052081 | 0.052081 | 0.052081 | 0.0 | 6.36 Comm | 0.024148 | 0.024148 | 0.024148 | 0.0 | 2.95 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.10 Other | | 0.06629 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723212 -384.89087 -384.89087 -54.821632 -138.94094 124.59326 -150.11721 -384.89087 0 723300 -384.89126 -384.89126 1.450016 1.4149145 1.4983996 1.436734 -384.89126 0 723400 -384.89126 -384.89126 0.71427959 0.64613577 -0.40226491 1.8989679 -384.89126 0 723500 -384.89126 -384.89126 0.37333405 0.36109945 0.78125592 -0.022353213 -384.89126 0 723600 -384.89126 -384.89126 0.0432089 0.2128438 0.063549412 -0.14676651 -384.89126 0 723700 -384.89126 -384.89126 0.0086666563 -0.035685865 0.048110999 0.013574835 -384.89126 0 723800 -384.89126 -384.89126 0.0010760473 0.0021243473 0.0016909702 -0.00058717564 -384.89126 0 723900 -384.89126 -384.89126 0.0018614587 0.0059621636 0.0013764362 -0.0017542238 -384.89126 0 724000 -384.89126 -384.89126 -4.4620947e-06 -4.0144458e-06 -2.8345463e-06 -6.5372921e-06 -384.89126 0 724081 -384.89126 -384.89126 -3.9645025e-08 -7.9246039e-08 -3.6342899e-08 -3.3461367e-09 -384.89126 0 Loop time of 0.856029 on 1 procs for 869 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.890867482 -384.891262639 -384.891262639 Force two-norm initial, final = 0.292586 1.06161e-10 Force max component initial, final = 0.180509 9.5302e-11 Final line search alpha, max atom move = 1 9.5302e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74652 | 0.74652 | 0.74652 | 0.0 | 87.21 Neigh | 0.012652 | 0.012652 | 0.012652 | 0.0 | 1.48 Comm | 0.023338 | 0.023338 | 0.023338 | 0.0 | 2.73 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.09 Other | | 0.07262 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19554 ave 19554 max 19554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19554 Ave neighs/atom = 168.569 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 : 724081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724081 -384.89416 -384.89416 -9.1483789 -153.11612 149.59276 -23.921775 -384.89416 0 724100 -384.89424 -384.89424 -3.5574467 -5.0081945 -1.0254892 -4.6386563 -384.89424 0 724200 -384.89424 -384.89424 -0.14567336 -0.1833127 -0.40150452 0.14779713 -384.89424 0 724300 -384.89424 -384.89424 -0.11962081 -0.50438153 0.0018362897 0.14368282 -384.89424 0 724400 -384.89424 -384.89424 -0.086656216 -0.063126994 -0.54269841 0.34585676 -384.89424 0 724500 -384.89424 -384.89424 0.0021413096 0.017182888 -0.010648372 -0.00011058695 -384.89424 0 724600 -384.89424 -384.89424 0.00039766461 0.0013009908 -0.00080508306 0.00069708612 -384.89424 0 724700 -384.89424 -384.89424 0.00027248368 -0.00010372942 0.00032906616 0.00059211429 -384.89424 0 724800 -384.89424 -384.89424 -9.162847e-07 1.3766275e-05 4.8327463e-06 -2.1347875e-05 -384.89424 0 724803 -384.89424 -384.89424 1.137059e-07 -6.2319e-07 1.1182103e-06 -1.5390257e-07 -384.89424 0 Loop time of 0.719852 on 1 procs for 722 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 = -384.894164231 -384.894243443 -384.894243443 Force two-norm initial, final = 0.259353 2.74033e-08 Force max component initial, final = 0.184102 5.32654e-09 Final line search alpha, max atom move = 1 5.32654e-09 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63133 | 0.63133 | 0.63133 | 0.0 | 87.70 Neigh | 0.0069528 | 0.0069528 | 0.0069528 | 0.0 | 0.97 Comm | 0.019528 | 0.019528 | 0.019528 | 0.0 | 2.71 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.10 Other | | 0.06119 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 724803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724803 -384.88448 -384.88448 29.535135 -156.94341 163.86049 81.688318 -384.88448 0 724900 -384.88465 -384.88465 -0.13335335 -0.065321453 -0.048404622 -0.28633398 -384.88465 0 725000 -384.88465 -384.88465 0.2239521 0.1665784 0.30366609 0.2016118 -384.88465 0 725100 -384.88465 -384.88465 -0.004386621 -0.0057434418 -0.0037673648 -0.0036490564 -384.88465 0 725200 -384.88465 -384.88465 8.4700542e-06 3.6600321e-05 3.674652e-05 -4.7936679e-05 -384.88465 0 725291 -384.88465 -384.88465 -5.9205503e-09 -7.2203756e-09 -2.6614797e-09 -7.8797957e-09 -384.88465 0 Loop time of 0.48459 on 1 procs for 488 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.884483758 -384.884648942 -384.884648942 Force two-norm initial, final = 0.291376 1.36382e-11 Force max component initial, final = 0.197018 9.47381e-12 Final line search alpha, max atom move = 1 9.47381e-12 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42238 | 0.42238 | 0.42238 | 0.0 | 87.16 Neigh | 0.00809 | 0.00809 | 0.00809 | 0.0 | 1.67 Comm | 0.013007 | 0.013007 | 0.013007 | 0.0 | 2.68 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.09 Other | | 0.04056 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725291 -384.86604 -384.86604 57.043153 -150.61178 165.92583 155.8154 -384.86604 0 725300 -384.86635 -384.86635 -6.18675 -7.1711169 -12.030147 0.64101408 -384.86635 0 725400 -384.86644 -384.86644 3.0993594 4.1873922 5.6521803 -0.54149428 -384.86644 0 725500 -384.86644 -384.86644 0.68122531 -0.11166774 1.0474132 1.1079304 -384.86644 0 725600 -384.86644 -384.86644 0.35515646 0.93867253 -0.05175715 0.17855399 -384.86644 0 725700 -384.86644 -384.86644 -0.0063569881 -0.47887622 0.61176723 -0.15196197 -384.86644 0 725800 -384.86644 -384.86644 0.0065414196 -0.097436582 0.063897045 0.053163795 -384.86644 0 725900 -384.86644 -384.86644 -0.22551851 -0.32043904 -0.15590945 -0.20020705 -384.86644 0 726000 -384.86644 -384.86644 -0.0038563573 -0.0038718216 0.0040875106 -0.011784761 -384.86644 0 726100 -384.86644 -384.86644 -0.00071876404 -0.001013324 0.0023505945 -0.0034935627 -384.86644 0 726200 -384.86644 -384.86644 -2.1040243e-06 -1.9085577e-06 -1.7268561e-06 -2.676659e-06 -384.86644 0 726300 -384.86644 -384.86644 -7.2466763e-08 1.0491084e-08 6.5355959e-09 -2.3442697e-07 -384.86644 0 726333 -384.86644 -384.86644 -1.5324885e-09 -2.6803732e-09 -1.6951878e-09 -2.2190456e-10 -384.86644 0 Loop time of 1.05937 on 1 procs for 1042 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 = -384.866036165 -384.8664384 -384.8664384 Force two-norm initial, final = 0.332343 5.56737e-12 Force max component initial, final = 0.199509 3.2242e-12 Final line search alpha, max atom move = 1 3.2242e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.921 | 0.921 | 0.921 | 0.0 | 86.94 Neigh | 0.019961 | 0.019961 | 0.019961 | 0.0 | 1.88 Comm | 0.02862 | 0.02862 | 0.02862 | 0.0 | 2.70 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.02 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.09 Other | | 0.08857 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 726333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726333 -384.84293 -384.84293 73.216118 -134.24606 158.36219 195.53222 -384.84293 0 726339 -384.84315 -384.84315 72.138965 -81.335559 -47.057865 344.81032 -384.84315 0 Loop time of 0.026705 on 1 procs for 6 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.842931285 -384.843146688 -384.843146688 Force two-norm initial, final = 0.349089 0.43152 Force max component initial, final = 0.235125 0.414727 Final line search alpha, max atom move = 4.40416e-08 1.82653e-08 Iterations, force evaluations = 6 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019837 | 0.019837 | 0.019837 | 0.0 | 74.28 Neigh | 0.0042274 | 0.0042274 | 0.0042274 | 0.0 | 15.83 Comm | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.08 Other | | 0.001745 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726339 -384.81819 -384.81819 150.19648 -200.33624 96.357401 554.56829 -384.81819 0 726360 -384.81981 -384.81981 46.822707 84.591496 9.883799 45.992827 -384.81981 0 Loop time of 0.047122 on 1 procs for 21 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.818191509 -384.819809172 -384.819809172 Force two-norm initial, final = 0.726338 0.117641 Force max component initial, final = 0.666863 0.101788 Final line search alpha, max atom move = 6.00297e-07 6.1103e-08 Iterations, force evaluations = 21 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035058 | 0.035058 | 0.035058 | 0.0 | 74.40 Neigh | 0.0069005 | 0.0069005 | 0.0069005 | 0.0 | 14.64 Comm | 0.0015926 | 0.0015926 | 0.0015926 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.09 Other | | 0.003529 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726360 -384.79737 -384.79737 118.88515 -4.4307315 127.27196 233.81421 -384.79737 0 726400 -384.79795 -384.79795 -15.847895 -7.8688233 -15.244049 -24.430812 -384.79795 0 726500 -384.79816 -384.79816 1.9897402 2.9038951 -3.2306818 6.2960072 -384.79816 0 726600 -384.79817 -384.79817 -0.1364666 -0.11950615 -0.26825561 -0.021638062 -384.79817 0 726700 -384.79817 -384.79817 -0.10909195 -0.054273846 -0.03967631 -0.23332569 -384.79817 0 726800 -384.79817 -384.79817 -0.075936509 -0.11898526 -0.049250536 -0.059573735 -384.79817 0 726900 -384.79817 -384.79817 -2.3552086e-05 0.0010254144 -9.9384858e-05 -0.00099668582 -384.79817 0 727000 -384.79817 -384.79817 4.3600088e-06 3.7496774e-05 -1.7246854e-05 -7.1698937e-06 -384.79817 0 727100 -384.79817 -384.79817 -4.6897148e-08 -7.4122602e-07 6.7566797e-07 -7.5133386e-08 -384.79817 0 727161 -384.79817 -384.79817 -5.8468495e-09 -3.28318e-09 -2.4931373e-09 -1.1764231e-08 -384.79817 0 Loop time of 0.825824 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.797374832 -384.798165857 -384.798165857 Force two-norm initial, final = 0.325947 1.55966e-11 Force max component initial, final = 0.281198 1.41477e-11 Final line search alpha, max atom move = 1 1.41477e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70202 | 0.70202 | 0.70202 | 0.0 | 85.01 Neigh | 0.030417 | 0.030417 | 0.030417 | 0.0 | 3.68 Comm | 0.023462 | 0.023462 | 0.023462 | 0.0 | 2.84 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.09 Other | | 0.06903 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727161 -384.78154 -384.78154 53.433037 -66.119621 82.560084 143.85865 -384.78154 0 727168 -384.78168 -384.78168 13.237451 -60.753874 -103.04913 203.51536 -384.78168 0 Loop time of 0.0391159 on 1 procs for 7 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 = -384.781543 -384.781679632 -384.781679632 Force two-norm initial, final = 0.219984 0.284803 Force max component initial, final = 0.17304 0.244846 Final line search alpha, max atom move = 7.78999e-08 1.90735e-08 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028894 | 0.028894 | 0.028894 | 0.0 | 73.87 Neigh | 0.0059543 | 0.0059543 | 0.0059543 | 0.0 | 15.22 Comm | 0.0013096 | 0.0013096 | 0.0013096 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.10 Other | | 0.002918 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 727168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727168 -384.77013 -384.77013 51.132336 -101.21519 -47.535262 302.14746 -384.77013 0 727200 -384.77061 -384.77061 -5.4178733 -10.001014 6.9613251 -13.213931 -384.77061 0 727300 -384.77066 -384.77066 -2.668698 -1.3454999 -5.1372108 -1.5233834 -384.77066 0 727400 -384.77066 -384.77066 0.13100609 0.11884863 0.49485071 -0.22068107 -384.77066 0 727500 -384.77066 -384.77066 0.083882455 0.071615694 -0.13293694 0.31296861 -384.77066 0 727600 -384.77066 -384.77066 -0.0020582675 0.26616953 -0.13355615 -0.13878818 -384.77066 0 727700 -384.77066 -384.77066 -0.001725062 -0.0038806293 -0.00068007393 -0.00061448289 -384.77066 0 727800 -384.77066 -384.77066 6.4815317e-05 7.6109261e-05 5.7508601e-05 6.0828089e-05 -384.77066 0 727900 -384.77066 -384.77066 -1.630074e-06 -1.4213739e-05 5.2497568e-07 8.7985408e-06 -384.77066 0 727993 -384.77066 -384.77066 1.0355361e-09 2.2996337e-09 -3.4407998e-09 4.2477746e-09 -384.77066 0 Loop time of 0.825436 on 1 procs for 825 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.770126538 -384.770660367 -384.770660367 Force two-norm initial, final = 0.391098 8.57337e-12 Force max component initial, final = 0.363458 5.10815e-12 Final line search alpha, max atom move = 1 5.10815e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70876 | 0.70876 | 0.70876 | 0.0 | 85.86 Neigh | 0.022214 | 0.022214 | 0.022214 | 0.0 | 2.69 Comm | 0.0234 | 0.0234 | 0.0234 | 0.0 | 2.83 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.09 Other | | 0.07014 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727993 -384.76633 -384.76633 14.588085 -14.907695 21.566011 37.105939 -384.76633 0 728000 -384.76635 -384.76635 1.602095 5.3115862 2.6601318 -3.1654331 -384.76635 0 728100 -384.76636 -384.76636 -1.0913097 -1.0297012 -1.618518 -0.62570987 -384.76636 0 728200 -384.76636 -384.76636 -0.31707916 -0.64719314 -0.15449286 -0.14955147 -384.76636 0 728300 -384.76636 -384.76636 -0.31355959 -0.70525669 -0.12051199 -0.11491008 -384.76636 0 728400 -384.76636 -384.76636 -0.019832734 -0.035515623 -0.04267005 0.018687472 -384.76636 0 728500 -384.76636 -384.76636 -0.036584383 -0.045792416 -0.078396487 0.014435755 -384.76636 0 728600 -384.76636 -384.76636 -0.00095717638 0.0025862201 -0.0015094718 -0.0039482774 -384.76636 0 728700 -384.76636 -384.76636 -2.7670742e-05 -3.0653066e-05 -3.5605382e-05 -1.6753778e-05 -384.76636 0 728794 -384.76636 -384.76636 7.289407e-08 1.124756e-07 -2.8619135e-08 1.3482575e-07 -384.76636 0 Loop time of 0.758933 on 1 procs for 801 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.766332257 -384.766355767 -384.766355767 Force two-norm initial, final = 0.0562216 2.18025e-10 Force max component initial, final = 0.0446387 1.62194e-10 Final line search alpha, max atom move = 1 1.62194e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66627 | 0.66627 | 0.66627 | 0.0 | 87.79 Neigh | 0.0056252 | 0.0056252 | 0.0056252 | 0.0 | 0.74 Comm | 0.02067 | 0.02067 | 0.02067 | 0.0 | 2.72 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.10 Other | | 0.06545 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 728794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728794 -384.76919 -384.76919 -8.9024121 10.422041 -12.416912 -24.712365 -384.76919 0 728800 -384.7692 -384.7692 16.716164 19.7758 11.080897 19.291795 -384.7692 0 728900 -384.7692 -384.7692 1.2676704 1.4546964 2.1704427 0.17787201 -384.7692 0 729000 -384.7692 -384.7692 -0.43577943 -0.26340354 -0.61914439 -0.42479037 -384.7692 0 729100 -384.7692 -384.7692 0.5315298 0.49872219 0.41236029 0.68350692 -384.7692 0 729200 -384.7692 -384.7692 0.015832686 0.063533603 -0.039536438 0.023500892 -384.7692 0 729300 -384.7692 -384.7692 0.00076021994 0.0010552563 0.0003780939 0.00084730962 -384.7692 0 729400 -384.7692 -384.7692 6.1563467e-06 5.7351766e-06 6.3340085e-06 6.399855e-06 -384.7692 0 729500 -384.7692 -384.7692 9.1625662e-08 8.7816283e-08 8.1136094e-08 1.0592461e-07 -384.7692 0 729550 -384.7692 -384.7692 -4.6059892e-08 -4.3504471e-09 -7.2864525e-08 -6.0964705e-08 -384.7692 0 Loop time of 0.691167 on 1 procs for 756 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 = -384.769190228 -384.769202448 -384.769202448 Force two-norm initial, final = 0.0367927 1.52224e-10 Force max component initial, final = 0.0297298 8.76579e-11 Final line search alpha, max atom move = 1 8.76579e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60973 | 0.60973 | 0.60973 | 0.0 | 88.22 Neigh | 0.0031035 | 0.0031035 | 0.0031035 | 0.0 | 0.45 Comm | 0.018466 | 0.018466 | 0.018466 | 0.0 | 2.67 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.09 Other | | 0.0591 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729550 -384.77857 -384.77857 -30.06329 35.463308 -43.764864 -81.888313 -384.77857 0 729600 -384.77866 -384.77866 10.398564 13.690767 18.356765 -0.85183948 -384.77866 0 729700 -384.77867 -384.77867 -0.47223515 -0.98313053 0.15116111 -0.58473603 -384.77867 0 729800 -384.77867 -384.77867 -0.30696791 -0.40241581 -0.29098562 -0.22750231 -384.77867 0 729900 -384.77867 -384.77867 -0.56587691 -0.74457106 -0.54312075 -0.40993891 -384.77867 0 730000 -384.77867 -384.77867 0.31206265 0.45925753 0.22030081 0.25662962 -384.77867 0 730100 -384.77867 -384.77867 0.028355413 0.02678381 0.026055603 0.032226826 -384.77867 0 730200 -384.77867 -384.77867 0.0055911893 0.0053529986 0.0081517351 0.0032688342 -384.77867 0 730300 -384.77867 -384.77867 0.00015217326 7.6900455e-05 5.2426226e-05 0.00032719309 -384.77867 0 730400 -384.77867 -384.77867 1.0863445e-07 -3.322507e-09 3.1022287e-08 2.9820357e-07 -384.77867 0 730500 -384.77867 -384.77867 2.1345979e-09 -3.3828571e-09 1.0046304e-08 -2.5965285e-10 -384.77867 0 730560 -384.77867 -384.77867 4.1646123e-09 1.3356788e-08 8.9676602e-09 -9.8306115e-09 -384.77867 0 Loop time of 0.969147 on 1 procs for 1010 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 = -384.778569073 -384.778668006 -384.778668006 Force two-norm initial, final = 0.12255 2.29119e-11 Force max component initial, final = 0.098513 1.60666e-11 Final line search alpha, max atom move = 1 1.60666e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84541 | 0.84541 | 0.84541 | 0.0 | 87.23 Neigh | 0.014184 | 0.014184 | 0.014184 | 0.0 | 1.46 Comm | 0.026418 | 0.026418 | 0.026418 | 0.0 | 2.73 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.03 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.10 Other | | 0.08193 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 730560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730560 -384.79384 -384.79384 -48.654765 59.300123 -73.058351 -132.20607 -384.79384 0 730600 -384.79408 -384.79408 3.508986 -0.12518055 3.9258882 6.7262505 -384.79408 0 730700 -384.79409 -384.79409 -2.3373151 -3.7322677 -2.4243545 -0.85532301 -384.79409 0 730800 -384.79409 -384.79409 -0.021542709 -0.033502099 -0.038299845 0.0071738174 -384.79409 0 730900 -384.79409 -384.79409 0.002951424 0.010808419 -0.0020561754 0.0001020282 -384.79409 0 731000 -384.79409 -384.79409 4.2802207e-06 6.1517908e-06 3.7083642e-06 2.9805071e-06 -384.79409 0 731100 -384.79409 -384.79409 5.1675173e-09 6.2235882e-09 4.2870918e-09 4.9918719e-09 -384.79409 0 Loop time of 0.549918 on 1 procs for 540 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 = -384.793838403 -384.794094773 -384.794094773 Force two-norm initial, final = 0.19991 1.224e-11 Force max component initial, final = 0.159039 7.48528e-12 Final line search alpha, max atom move = 1 7.48528e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47094 | 0.47094 | 0.47094 | 0.0 | 85.64 Neigh | 0.016193 | 0.016193 | 0.016193 | 0.0 | 2.94 Comm | 0.015472 | 0.015472 | 0.015472 | 0.0 | 2.81 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.10 Other | | 0.04669 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731100 -384.81403 -384.81403 -63.730383 82.728793 -102.72656 -171.19338 -384.81403 0 731200 -384.81447 -384.81447 -17.602311 -19.049207 -19.729065 -14.028662 -384.81447 0 731300 -384.81447 -384.81447 0.012893491 -0.21351549 -0.054659612 0.30685558 -384.81447 0 731400 -384.81447 -384.81447 0.00079431288 0.0029259683 -0.00050755077 -3.5478908e-05 -384.81447 0 731500 -384.81447 -384.81447 -6.2365637e-06 -0.00023833295 0.00024844718 -2.8823924e-05 -384.81447 0 731566 -384.81447 -384.81447 -1.0168354e-06 1.5488437e-06 -3.4938086e-06 -1.1055413e-06 -384.81447 0 Loop time of 0.488671 on 1 procs for 466 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 = -384.814034941 -384.81447114 -384.81447114 Force two-norm initial, final = 0.265913 5.05305e-09 Force max component initial, final = 0.205925 4.20263e-09 Final line search alpha, max atom move = 1 4.20263e-09 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40425 | 0.40425 | 0.40425 | 0.0 | 82.72 Neigh | 0.028534 | 0.028534 | 0.028534 | 0.0 | 5.84 Comm | 0.014703 | 0.014703 | 0.014703 | 0.0 | 3.01 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.10 Other | | 0.04061 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731566 -384.83708 -384.83708 -71.568517 105.89321 -127.77668 -192.82208 -384.83708 0 731600 -384.83761 -384.83761 20.521871 21.634107 20.542508 19.388997 -384.83761 0 731700 -384.83765 -384.83765 -0.36840806 -0.43512518 0.47944337 -1.1495424 -384.83765 0 731800 -384.83765 -384.83765 0.28107821 0.21557619 0.41693523 0.2107232 -384.83765 0 731900 -384.83765 -384.83765 0.0011206992 0.0045557183 -0.0097914748 0.008597854 -384.83765 0 731992 -384.83765 -384.83765 3.3057638e-07 6.5413526e-06 -3.2862804e-07 -5.2209954e-06 -384.83765 0 Loop time of 0.426137 on 1 procs for 426 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.837081109 -384.837646941 -384.837646941 Force two-norm initial, final = 0.312477 4.25565e-08 Force max component initial, final = 0.23192 7.86501e-09 Final line search alpha, max atom move = 0.5 3.93251e-09 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35089 | 0.35089 | 0.35089 | 0.0 | 82.34 Neigh | 0.027708 | 0.027708 | 0.027708 | 0.0 | 6.50 Comm | 0.012859 | 0.012859 | 0.012859 | 0.0 | 3.02 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.10 Other | | 0.03416 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731992 -384.85977 -384.85977 -68.768604 126.88856 -145.57523 -187.61914 -384.85977 0 732000 -384.86018 -384.86018 -96.507069 -105.29956 -68.648532 -115.57311 -384.86018 0 732100 -384.86068 -384.86068 -9.7164877 -11.403059 -6.2085535 -11.53785 -384.86068 0 732200 -384.86068 -384.86068 -0.67942187 -0.54333734 -0.7035918 -0.79133647 -384.86068 0 732300 -384.86068 -384.86068 -0.05677732 -0.026871077 -0.09038464 -0.053076242 -384.86068 0 732400 -384.86068 -384.86068 -0.048454195 -0.05052668 -0.046159072 -0.048676832 -384.86068 0 732500 -384.86068 -384.86068 -0.00023064703 -0.00022348941 -0.00023270659 -0.0002357451 -384.86068 0 732546 -384.86068 -384.86068 -1.0146397e-06 -1.2959671e-06 -5.527995e-06 3.7800432e-06 -384.86068 0 Loop time of 0.571418 on 1 procs for 554 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.859773923 -384.860682732 -384.860682732 Force two-norm initial, final = 0.329887 1.65746e-08 Force max component initial, final = 0.225639 6.64879e-09 Final line search alpha, max atom move = 1 6.64879e-09 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47535 | 0.47535 | 0.47535 | 0.0 | 83.19 Neigh | 0.03071 | 0.03071 | 0.03071 | 0.0 | 5.37 Comm | 0.016962 | 0.016962 | 0.016962 | 0.0 | 2.97 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.09 Other | | 0.04775 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732546 -384.8791 -384.8791 -56.12359 144.65981 -155.99034 -157.04024 -384.8791 0 732600 -384.87951 -384.87951 3.050256 0.67596337 6.6923525 1.7824523 -384.87951 0 732700 -384.87952 -384.87952 1.5974258 2.1904091 2.0162287 0.58563959 -384.87952 0 732800 -384.87952 -384.87952 0.57820518 0.74011816 0.36090947 0.6335879 -384.87952 0 732900 -384.87952 -384.87952 -0.48188846 -0.31331145 -0.054949853 -1.0774041 -384.87952 0 733000 -384.87952 -384.87952 0.11790746 0.17557794 0.23340928 -0.055264837 -384.87952 0 733100 -384.87952 -384.87952 0.024965245 0.094693814 -0.021968836 0.0021707589 -384.87952 0 733200 -384.87952 -384.87952 0.0032222978 -0.00019043085 -0.009313211 0.019170535 -384.87952 0 733300 -384.87952 -384.87952 6.1397678e-05 3.9546559e-05 4.7824393e-05 9.6822083e-05 -384.87952 0 733400 -384.87952 -384.87952 -3.095394e-06 1.4370847e-05 -1.8999171e-05 -4.6578572e-06 -384.87952 0 733500 -384.87952 -384.87952 -1.7233158e-08 4.9565331e-08 -1.2405617e-07 2.279137e-08 -384.87952 0 733600 -384.87952 -384.87952 -6.4962161e-09 -7.2326046e-09 -1.2804441e-08 5.483974e-10 -384.87952 0 733700 -384.87952 -384.87952 -4.1921681e-09 -3.924483e-09 -1.0224748e-09 -7.6295464e-09 -384.87952 0 733718 -384.87952 -384.87952 4.0322369e-10 3.3496909e-10 1.2165248e-09 -3.418228e-10 -384.87952 0 Loop time of 1.10308 on 1 procs for 1172 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.879097642 -384.879524478 -384.879524478 Force two-norm initial, final = 0.322422 2.31934e-12 Force max component initial, final = 0.188845 1.46313e-12 Final line search alpha, max atom move = 1 1.46313e-12 Iterations, force evaluations = 1172 2343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9664 | 0.9664 | 0.9664 | 0.0 | 87.61 Neigh | 0.010267 | 0.010267 | 0.010267 | 0.0 | 0.93 Comm | 0.030222 | 0.030222 | 0.030222 | 0.0 | 2.74 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 0.10 Other | | 0.09482 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733718 -384.89078 -384.89078 -33.855517 152.60473 -158.83886 -95.332415 -384.89078 0 733800 -384.89098 -384.89098 -1.1225557 -3.8903697 2.0630575 -1.5403548 -384.89098 0 733900 -384.89098 -384.89098 0.33525013 -0.029794814 0.69533965 0.34020554 -384.89098 0 734000 -384.89098 -384.89098 0.10849702 -0.031779296 0.15374267 0.20352768 -384.89098 0 734100 -384.89098 -384.89098 -0.019482013 0.12953578 0.021724561 -0.20970638 -384.89098 0 734200 -384.89098 -384.89098 -0.0021528337 -0.0024697033 -0.0048596309 0.00087083323 -384.89098 0 734230 -384.89098 -384.89098 -0.000276577 -0.0023245769 7.076982e-05 0.001424076 -384.89098 0 Loop time of 0.522364 on 1 procs for 512 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 = -384.89077989 -384.890981955 -384.890981955 Force two-norm initial, final = 0.290501 3.30033e-06 Force max component initial, final = 0.190993 2.79408e-06 Final line search alpha, max atom move = 1 2.79408e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44498 | 0.44498 | 0.44498 | 0.0 | 85.19 Neigh | 0.016688 | 0.016688 | 0.016688 | 0.0 | 3.19 Comm | 0.014943 | 0.014943 | 0.014943 | 0.0 | 2.86 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.10 Other | | 0.04514 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734230 -384.89084 -384.89084 0.769033 154.13649 -152.66069 0.83129965 -384.89084 0 734300 -384.89091 -384.89091 -1.1758801 -1.2540497 -0.90448786 -1.3691026 -384.89091 0 734400 -384.89091 -384.89091 -0.0043638696 -0.022147308 -0.048335473 0.057391172 -384.89091 0 734500 -384.89091 -384.89091 -0.0072140705 0.0095470626 -0.025198368 -0.0059909055 -384.89091 0 734600 -384.89091 -384.89091 -7.269998e-05 0.00039960451 -0.00056341045 -5.4294004e-05 -384.89091 0 734700 -384.89091 -384.89091 -2.6639321e-07 -7.584604e-07 -6.8724508e-07 6.4652584e-07 -384.89091 0 734766 -384.89091 -384.89091 -6.4498467e-08 -4.0449213e-08 -7.8300022e-08 -7.4746164e-08 -384.89091 0 Loop time of 0.510765 on 1 procs for 536 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 = -384.890839942 -384.890911031 -384.890911031 Force two-norm initial, final = 0.261074 1.65167e-10 Force max component initial, final = 0.18533 9.41747e-11 Final line search alpha, max atom move = 1 9.41747e-11 Iterations, force evaluations = 536 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44803 | 0.44803 | 0.44803 | 0.0 | 87.72 Neigh | 0.003895 | 0.003895 | 0.003895 | 0.0 | 0.76 Comm | 0.013939 | 0.013939 | 0.013939 | 0.0 | 2.73 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.10 Other | | 0.04429 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 734766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734766 -384.87636 -384.87636 43.613657 143.54306 -135.67039 122.96829 -384.87636 0 734800 -384.87663 -384.87663 -1.269457 -4.0598958 -4.1554173 4.406942 -384.87663 0 734900 -384.87665 -384.87665 0.83715241 -0.13197469 -1.0945843 3.7380162 -384.87665 0 735000 -384.87665 -384.87665 -0.2102785 -0.32223676 -0.13045174 -0.178147 -384.87665 0 735100 -384.87665 -384.87665 -0.0077366079 0.0086065334 -0.038996055 0.007179698 -384.87665 0 735200 -384.87665 -384.87665 0.00080149626 0.00098935092 0.00092165209 0.00049348578 -384.87665 0 735300 -384.87665 -384.87665 1.1195235e-07 1.1294788e-06 2.0206707e-06 -2.8142925e-06 -384.87665 0 735329 -384.87665 -384.87665 -2.2024636e-08 -2.5794868e-08 -2.0451768e-08 -1.982727e-08 -384.87665 0 Loop time of 0.557429 on 1 procs for 563 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.876363671 -384.876648253 -384.876648253 Force two-norm initial, final = 0.28319 1.28975e-10 Force max component initial, final = 0.172593 3.10101e-11 Final line search alpha, max atom move = 1 3.10101e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4809 | 0.4809 | 0.4809 | 0.0 | 86.27 Neigh | 0.012659 | 0.012659 | 0.012659 | 0.0 | 2.27 Comm | 0.0156 | 0.0156 | 0.0156 | 0.0 | 2.80 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.10 Other | | 0.04762 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 735329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735329 -384.84534 -384.84534 94.408918 127.09125 -108.09197 264.22748 -384.84534 0 735400 -384.84637 -384.84637 -3.9162315 -1.7140523 -4.2048912 -5.829751 -384.84637 0 735500 -384.84638 -384.84638 -0.40246602 -0.64242658 0.16619825 -0.73116973 -384.84638 0 735600 -384.84638 -384.84638 -0.4159309 -0.5003607 -0.020583544 -0.72684846 -384.84638 0 735700 -384.84638 -384.84638 0.13302115 0.14793203 0.15444635 0.096685079 -384.84638 0 735800 -384.84638 -384.84638 0.10978545 0.11032984 0.092926795 0.12609972 -384.84638 0 735900 -384.84638 -384.84638 0.10941309 0.063690584 0.17974459 0.084804089 -384.84638 0 736000 -384.84638 -384.84638 0.069716065 0.094738518 0.022975218 0.091434459 -384.84638 0 736100 -384.84638 -384.84638 0.39583748 0.27552788 0.57070814 0.34127641 -384.84638 0 736200 -384.84638 -384.84638 0.0039019423 0.01711229 -0.015377444 0.0099709817 -384.84638 0 736300 -384.84638 -384.84638 0.013660907 0.0091366635 0.019920586 0.011925472 -384.84638 0 736400 -384.84638 -384.84638 0.0021007523 0.0029081667 0.0012402942 0.0021537959 -384.84638 0 736500 -384.84638 -384.84638 -8.5635797e-09 -7.6402183e-08 -7.5502219e-08 1.2621366e-07 -384.84638 0 736501 -384.84638 -384.84638 9.1691532e-07 8.8824238e-07 8.4239117e-07 1.0201124e-06 -384.84638 0 Loop time of 1.14643 on 1 procs for 1172 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 = -384.845342311 -384.846383369 -384.846383369 Force two-norm initial, final = 0.386481 1.91755e-09 Force max component initial, final = 0.31772 1.22644e-09 Final line search alpha, max atom move = 1 1.22644e-09 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98849 | 0.98849 | 0.98849 | 0.0 | 86.22 Neigh | 0.027129 | 0.027129 | 0.027129 | 0.0 | 2.37 Comm | 0.032124 | 0.032124 | 0.032124 | 0.0 | 2.80 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.02 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.09 Other | | 0.09734 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736501 -384.79871 -384.79871 145.52723 104.66299 -73.745437 405.66414 -384.79871 0 736600 -384.80095 -384.80095 -12.09376 -3.5257794 -33.190612 0.43511253 -384.80095 0 736700 -384.80097 -384.80097 -0.16204838 -0.0052196965 -0.36074559 -0.12017985 -384.80097 0 736800 -384.80097 -384.80097 -0.42624786 -0.63818514 0.16780764 -0.8083661 -384.80097 0 736900 -384.80097 -384.80097 0.020346148 0.48449866 0.25964908 -0.6831093 -384.80097 0 737000 -384.80097 -384.80097 0.013246951 0.010725903 0.0152284 0.013786551 -384.80097 0 737100 -384.80097 -384.80097 0.00334637 0.0017423167 0.0046203247 0.0036764687 -384.80097 0 737200 -384.80097 -384.80097 3.783608e-05 2.1174166e-05 4.0201133e-05 5.213294e-05 -384.80097 0 737277 -384.80097 -384.80097 6.9181935e-08 9.1576148e-08 5.7851155e-08 5.8118504e-08 -384.80097 0 Loop time of 0.757729 on 1 procs for 776 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 = -384.798711263 -384.800973523 -384.800973523 Force two-norm initial, final = 0.529159 1.49559e-10 Force max component initial, final = 0.487851 1.10153e-10 Final line search alpha, max atom move = 1 1.10153e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63142 | 0.63142 | 0.63142 | 0.0 | 83.33 Neigh | 0.039288 | 0.039288 | 0.039288 | 0.0 | 5.18 Comm | 0.022904 | 0.022904 | 0.022904 | 0.0 | 3.02 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.10 Other | | 0.06325 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737277 -384.74163 -384.74163 182.66521 69.279892 -40.835548 519.55128 -384.74163 0 737300 -384.74482 -384.74482 -4.0509268 122.93113 -46.785504 -88.298405 -384.74482 0 737400 -384.74519 -384.74519 -0.67576176 -1.1790785 -0.75890297 -0.089303837 -384.74519 0 737500 -384.74519 -384.74519 -0.1544478 -0.69911482 0.047144343 0.18862707 -384.74519 0 737600 -384.74519 -384.74519 -0.17901612 -0.17767063 -0.12177602 -0.23760172 -384.74519 0 737700 -384.74519 -384.74519 -0.2338179 -0.35883683 -0.18958819 -0.15302869 -384.74519 0 737800 -384.74519 -384.74519 -0.0073572553 -0.005954818 -0.0073022533 -0.0088146946 -384.74519 0 737900 -384.74519 -384.74519 0.0033622537 0.0030594675 -0.00012204423 0.0071493378 -384.74519 0 738000 -384.74519 -384.74519 -5.2628153e-05 0.0014002071 0.001436844 -0.0029949356 -384.74519 0 738100 -384.74519 -384.74519 -2.7664494e-08 -6.7384151e-08 -2.6599843e-08 1.0990513e-08 -384.74519 0 738144 -384.74519 -384.74519 5.1814421e-09 3.2714799e-09 4.7875923e-09 7.4852541e-09 -384.74519 0 Loop time of 0.836203 on 1 procs for 867 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.741630712 -384.745193798 -384.745193798 Force two-norm initial, final = 0.655093 1.28408e-11 Force max component initial, final = 0.624935 9.00121e-12 Final line search alpha, max atom move = 1 9.00121e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71583 | 0.71583 | 0.71583 | 0.0 | 85.60 Neigh | 0.025164 | 0.025164 | 0.025164 | 0.0 | 3.01 Comm | 0.024153 | 0.024153 | 0.024153 | 0.0 | 2.89 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.09 Other | | 0.07013 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738144 -384.6782 -384.6782 209.93156 42.480859 -11.669279 598.98311 -384.6782 0 738200 -384.68264 -384.68264 46.539875 66.64752 54.655193 18.316911 -384.68264 0 738300 -384.68278 -384.68278 0.13812002 3.0496968 -0.60703275 -2.028304 -384.68278 0 738400 -384.68278 -384.68278 0.35983721 0.38421768 0.075141709 0.62015225 -384.68278 0 738500 -384.68278 -384.68278 0.35184497 0.45872223 0.28113486 0.31567782 -384.68278 0 738600 -384.68278 -384.68278 -0.0037806766 -0.016676788 0.015099293 -0.0097645352 -384.68278 0 738692 -384.68278 -384.68278 -0.0002644661 -1.1065596e-05 -0.00034270486 -0.00043962784 -384.68278 0 Loop time of 0.577822 on 1 procs for 548 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 = -384.678200984 -384.682784965 -384.682784965 Force two-norm initial, final = 0.748314 1.33485e-06 Force max component initial, final = 0.720664 5.28798e-07 Final line search alpha, max atom move = 1 5.28798e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46975 | 0.46975 | 0.46975 | 0.0 | 81.30 Neigh | 0.043432 | 0.043432 | 0.043432 | 0.0 | 7.52 Comm | 0.017407 | 0.017407 | 0.017407 | 0.0 | 3.01 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.09 Other | | 0.04663 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 99 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738692 -384.61326 -384.61326 222.46141 18.133592 11.145344 638.1053 -384.61326 0 738700 -384.617 -384.617 40.036868 42.611935 35.997298 41.50137 -384.617 0 738800 -384.61827 -384.61827 -31.067877 -41.43396 -32.968999 -18.800673 -384.61827 0 738900 -384.61833 -384.61833 0.23996902 0.098895324 0.30838422 0.31262752 -384.61833 0 739000 -384.61833 -384.61833 0.04531218 0.22580983 -0.12211835 0.032245056 -384.61833 0 739100 -384.61833 -384.61833 0.57998069 -0.27301249 0.88548709 1.1274675 -384.61833 0 739200 -384.61833 -384.61833 0.015262415 0.017205355 0.01966956 0.008912329 -384.61833 0 739300 -384.61833 -384.61833 -0.0010165097 -0.00099039801 -0.0013822987 -0.00067683241 -384.61833 0 739400 -384.61833 -384.61833 -5.712449e-08 -1.9391848e-05 -2.4459506e-05 4.367998e-05 -384.61833 0 739500 -384.61833 -384.61833 1.6010311e-10 -4.7121098e-09 7.9601909e-09 -2.7677717e-09 -384.61833 0 739553 -384.61833 -384.61833 -3.5997469e-09 -9.9046273e-09 1.1774075e-09 -2.0720211e-09 -384.61833 0 Loop time of 0.852457 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.613259009 -384.618327635 -384.618327635 Force two-norm initial, final = 0.795036 1.30064e-11 Force max component initial, final = 0.767973 1.19272e-11 Final line search alpha, max atom move = 1 1.19272e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71636 | 0.71636 | 0.71636 | 0.0 | 84.03 Neigh | 0.039201 | 0.039201 | 0.039201 | 0.0 | 4.60 Comm | 0.025089 | 0.025089 | 0.025089 | 0.0 | 2.94 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.10 Other | | 0.07083 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739553 -384.55048 -384.55048 222.21315 -0.22249372 26.881037 639.98092 -384.55048 0 739600 -384.55526 -384.55526 31.854146 35.692711 31.673376 28.196352 -384.55526 0 739700 -384.55546 -384.55546 15.675298 9.5851859 24.47371 12.966999 -384.55546 0 739800 -384.55548 -384.55548 0.58793557 0.57923286 0.88078256 0.30379129 -384.55548 0 739900 -384.55548 -384.55548 0.28784621 0.26176633 0.65267592 -0.050903634 -384.55548 0 740000 -384.55548 -384.55548 0.037108661 -0.016614419 0.19054953 -0.062609134 -384.55548 0 740100 -384.55548 -384.55548 0.11603272 0.38767348 0.0025336498 -0.042108974 -384.55548 0 740200 -384.55548 -384.55548 0.092509189 0.022675094 0.17637013 0.078482341 -384.55548 0 740297 -384.55548 -384.55548 0.003052135 0.0049540215 0.008139586 -0.0039372026 -384.55548 0 Loop time of 0.763292 on 1 procs for 744 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.550475779 -384.555476216 -384.555476216 Force two-norm initial, final = 0.797079 2.25997e-05 Force max component initial, final = 0.770497 9.80303e-06 Final line search alpha, max atom move = 1 9.80303e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63256 | 0.63256 | 0.63256 | 0.0 | 82.87 Neigh | 0.043539 | 0.043539 | 0.043539 | 0.0 | 5.70 Comm | 0.023144 | 0.023144 | 0.023144 | 0.0 | 3.03 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.09 Other | | 0.0632 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740297 -384.49237 -384.49237 211.74606 -12.35397 36.102124 611.49002 -384.49237 0 740300 -384.49275 -384.49275 206.12848 176.50649 166.50896 275.37 -384.49275 0 740400 -384.49685 -384.49685 31.255113 24.985367 20.251659 48.528314 -384.49685 0 740500 -384.49688 -384.49688 0.58782303 0.8168003 0.36122224 0.58544656 -384.49688 0 740600 -384.49688 -384.49688 -0.020501139 -0.002976845 -0.06971502 0.011188447 -384.49688 0 740700 -384.49688 -384.49688 -0.00092659619 -0.0043805251 -0.016905581 0.018506317 -384.49688 0 740800 -384.49688 -384.49688 6.5537043e-05 0.00012536223 0.000250946 -0.0001796971 -384.49688 0 740805 -384.49688 -384.49688 -0.00022365286 -0.00013460171 0.00068608053 -0.0012224374 -384.49688 0 Loop time of 0.540142 on 1 procs for 508 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 = -384.492373592 -384.496879544 -384.496879544 Force two-norm initial, final = 0.761885 1.76004e-06 Force max component initial, final = 0.736463 1.47201e-06 Final line search alpha, max atom move = 1 1.47201e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44277 | 0.44277 | 0.44277 | 0.0 | 81.97 Neigh | 0.036529 | 0.036529 | 0.036529 | 0.0 | 6.76 Comm | 0.016026 | 0.016026 | 0.016026 | 0.0 | 2.97 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.09 Other | | 0.04418 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740805 -384.49219 -384.49219 16.109798 6.1173098 -4.4352615 46.647346 -384.49219 0 740900 -384.49222 -384.49222 -0.0056783577 -0.20769759 0.071770004 0.11889251 -384.49222 0 741000 -384.49222 -384.49222 0.0076072097 0.010345599 0.0030897856 0.0093862451 -384.49222 0 741025 -384.49222 -384.49222 0.0017724448 0.0021112075 -0.0039670295 0.0071731563 -384.49222 0 Loop time of 0.22219 on 1 procs for 220 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 = -384.492187469 -384.492215414 -384.492215414 Force two-norm initial, final = 0.0586851 1.02418e-05 Force max component initial, final = 0.0562012 8.64217e-06 Final line search alpha, max atom move = 1 8.64217e-06 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19007 | 0.19007 | 0.19007 | 0.0 | 85.54 Neigh | 0.0063221 | 0.0063221 | 0.0063221 | 0.0 | 2.85 Comm | 0.006397 | 0.006397 | 0.006397 | 0.0 | 2.88 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.09 Other | | 0.01917 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 741025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741025 -384.4356 -384.4356 195.03229 -17.899381 38.974313 564.02194 -384.4356 0 741100 -384.43933 -384.43933 -2.4697598 -5.7202611 6.5415947 -8.2306129 -384.43933 0 741200 -384.4394 -384.4394 -0.33151136 1.5997342 0.37977622 -2.9740445 -384.4394 0 741300 -384.4394 -384.4394 -0.22286941 -0.32521221 -0.22582469 -0.11757133 -384.4394 0 741400 -384.4394 -384.4394 0.00012052922 0.0020906685 0.0023070413 -0.0040361222 -384.4394 0 741500 -384.4394 -384.4394 2.9260461e-06 9.4875549e-05 1.2418595e-05 -9.8516006e-05 -384.4394 0 741600 -384.4394 -384.4394 1.1514092e-06 1.3565698e-06 1.3481289e-06 7.4952896e-07 -384.4394 0 741700 -384.4394 -384.4394 -2.3334788e-10 3.3084256e-09 6.9678818e-09 -1.0976351e-08 -384.4394 0 741706 -384.4394 -384.4394 6.1097568e-10 -1.173547e-09 5.2478159e-09 -2.2413419e-09 -384.4394 0 Loop time of 0.729281 on 1 procs for 681 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 = -384.435603112 -384.439403701 -384.439403701 Force two-norm initial, final = 0.70296 1.5312e-11 Force max component initial, final = 0.679559 6.32482e-12 Final line search alpha, max atom move = 1 6.32482e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60684 | 0.60684 | 0.60684 | 0.0 | 83.21 Neigh | 0.037033 | 0.037033 | 0.037033 | 0.0 | 5.08 Comm | 0.021979 | 0.021979 | 0.021979 | 0.0 | 3.01 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.03 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.09 Other | | 0.06256 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741706 -384.39086 -384.39086 171.05819 -21.877371 38.501308 496.55064 -384.39086 0 741800 -384.39362 -384.39362 -7.5820118 -16.53742 -0.82151293 -5.3871026 -384.39362 0 741900 -384.39364 -384.39364 0.003864001 0.75819269 -0.62533835 -0.12126233 -384.39364 0 742000 -384.39364 -384.39364 -0.52486024 -0.51598484 0.086547947 -1.1451438 -384.39364 0 742100 -384.39364 -384.39364 0.13209553 0.23750095 0.099071482 0.059714167 -384.39364 0 742200 -384.39364 -384.39364 0.091077537 0.075162189 0.10708572 0.090984706 -384.39364 0 742300 -384.39364 -384.39364 0.0011134989 -0.00017796026 0.0026675341 0.00085092293 -384.39364 0 742400 -384.39364 -384.39364 0.0018826799 0.0023590636 0.0013421184 0.0019468579 -384.39364 0 742500 -384.39364 -384.39364 -3.6415834e-06 -3.3420936e-06 -4.5575503e-06 -3.0251063e-06 -384.39364 0 742600 -384.39364 -384.39364 -3.7799042e-08 -4.5281324e-08 -2.1836107e-08 -4.6279696e-08 -384.39364 0 742621 -384.39364 -384.39364 2.0336075e-09 4.2772559e-09 5.5128263e-09 -3.6892597e-09 -384.39364 0 Loop time of 0.927369 on 1 procs for 915 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.390864428 -384.393637276 -384.393637276 Force two-norm initial, final = 0.619217 1.46183e-11 Force max component initial, final = 0.598476 6.64633e-12 Final line search alpha, max atom move = 1 6.64633e-12 Iterations, force evaluations = 915 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77583 | 0.77583 | 0.77583 | 0.0 | 83.66 Neigh | 0.044169 | 0.044169 | 0.044169 | 0.0 | 4.76 Comm | 0.027352 | 0.027352 | 0.027352 | 0.0 | 2.95 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.10 Other | | 0.07894 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 93 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742621 -384.35361 -384.35361 144.01888 -23.030882 34.996995 420.09052 -384.35361 0 742700 -384.3557 -384.3557 -2.5339917 -4.1437513 0.011204603 -3.4694283 -384.3557 0 742800 -384.35572 -384.35572 -0.5616544 -0.17909795 -0.00087595746 -1.5049893 -384.35572 0 742900 -384.35572 -384.35572 0.13483617 0.5747444 -0.17385085 0.0036149492 -384.35572 0 742959 -384.35572 -384.35572 -0.00022151918 -0.0063907103 -0.0029961988 0.0087223515 -384.35572 0 Loop time of 0.363169 on 1 procs for 338 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 = -384.353610029 -384.355719455 -384.355719455 Force two-norm initial, final = 0.524161 1.58158e-05 Force max component initial, final = 0.506482 1.05152e-05 Final line search alpha, max atom move = 1 1.05152e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2882 | 0.2882 | 0.2882 | 0.0 | 79.36 Neigh | 0.034272 | 0.034272 | 0.034272 | 0.0 | 9.44 Comm | 0.011636 | 0.011636 | 0.011636 | 0.0 | 3.20 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.09 Other | | 0.02868 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742959 -384.32408 -384.32408 115.98941 -20.770477 29.636052 339.10264 -384.32408 0 743000 -384.32539 -384.32539 2.1792353 -1.7523028 1.5523134 6.7376953 -384.32539 0 743100 -384.32546 -384.32546 2.0862565 6.9739572 1.3045705 -2.0197582 -384.32546 0 743200 -384.32546 -384.32546 -0.72998913 -1.2063745 0.27012224 -1.2537151 -384.32546 0 743300 -384.32546 -384.32546 0.20554097 -0.26681551 0.33674869 0.54668974 -384.32546 0 743400 -384.32546 -384.32546 -0.28253955 -0.095902724 -0.50577685 -0.24593908 -384.32546 0 743500 -384.32546 -384.32546 -0.0080765595 0.0032546939 -0.055838677 0.028354305 -384.32546 0 743550 -384.32546 -384.32546 -0.00079108267 -0.0040417635 -0.00020009538 0.0018686109 -384.32546 0 Loop time of 0.610505 on 1 procs for 591 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 = -384.324078908 -384.325461602 -384.325461602 Force two-norm initial, final = 0.423275 5.5974e-06 Force max component initial, final = 0.408953 4.87586e-06 Final line search alpha, max atom move = 1 4.87586e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50947 | 0.50947 | 0.50947 | 0.0 | 83.45 Neigh | 0.030721 | 0.030721 | 0.030721 | 0.0 | 5.03 Comm | 0.018213 | 0.018213 | 0.018213 | 0.0 | 2.98 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.09 Other | | 0.05144 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19500 ave 19500 max 19500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19500 Ave neighs/atom = 168.103 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743550 -384.30166 -384.30166 88.748824 -14.324155 23.895323 256.67531 -384.30166 0 743600 -384.30243 -384.30243 -1.0300161 -0.43404706 -0.40776979 -2.2482313 -384.30243 0 743700 -384.30246 -384.30246 0.92615625 0.90724476 0.9312492 0.93997481 -384.30246 0 743800 -384.30246 -384.30246 0.012860608 -0.062371094 0.20631148 -0.10535856 -384.30246 0 743900 -384.30246 -384.30246 0.20820986 0.18113352 0.1665281 0.27696795 -384.30246 0 744000 -384.30246 -384.30246 -0.015076518 -0.010807978 -0.018431208 -0.015990368 -384.30246 0 744100 -384.30246 -384.30246 -1.6667248e-05 -4.7396621e-05 0.00055808777 -0.00056069289 -384.30246 0 744200 -384.30246 -384.30246 1.5962008e-05 1.4206745e-05 2.0344823e-05 1.3334456e-05 -384.30246 0 744300 -384.30246 -384.30246 1.9478951e-07 8.3227786e-08 1.4175679e-07 3.5938394e-07 -384.30246 0 744328 -384.30246 -384.30246 2.6001002e-09 7.9744149e-09 -1.573758e-09 1.3996437e-09 -384.30246 0 Loop time of 0.802162 on 1 procs for 778 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 = -384.301655689 -384.302455731 -384.302455731 Force two-norm initial, final = 0.320395 5.436e-11 Force max component initial, final = 0.309618 1.3378e-11 Final line search alpha, max atom move = 1 1.3378e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67859 | 0.67859 | 0.67859 | 0.0 | 84.60 Neigh | 0.031639 | 0.031639 | 0.031639 | 0.0 | 3.94 Comm | 0.02332 | 0.02332 | 0.02332 | 0.0 | 2.91 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.09 Other | | 0.06771 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744328 -384.28691 -384.28691 58.610595 -10.858467 15.891321 170.79893 -384.28691 0 744400 -384.28726 -384.28726 -0.44809173 -0.25577846 -1.0803522 -0.0081445851 -384.28726 0 744500 -384.28727 -384.28727 -0.12772322 0.2244243 -0.25867371 -0.34892025 -384.28727 0 744600 -384.28727 -384.28727 -0.1307789 -0.071964481 -0.047685418 -0.27268681 -384.28727 0 744700 -384.28727 -384.28727 -0.026169326 -0.16766734 -0.13156873 0.2207281 -384.28727 0 744800 -384.28727 -384.28727 -0.0038328839 -0.00075210652 -0.0066424636 -0.0041040816 -384.28727 0 744900 -384.28727 -384.28727 3.9904591e-06 4.0283265e-06 4.2437391e-06 3.6993117e-06 -384.28727 0 745000 -384.28727 -384.28727 -1.5631594e-08 -3.4306669e-08 -2.0912707e-08 8.3245927e-09 -384.28727 0 745100 -384.28727 -384.28727 4.8678527e-09 8.8141696e-09 -8.4341785e-09 1.4223567e-08 -384.28727 0 745122 -384.28727 -384.28727 2.7487529e-09 6.1135642e-09 -1.4863456e-09 3.6190401e-09 -384.28727 0 Loop time of 0.799758 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 = -384.286905855 -384.287271568 -384.287271568 Force two-norm initial, final = 0.213418 1.32514e-11 Force max component initial, final = 0.206065 7.37708e-12 Final line search alpha, max atom move = 1 7.37708e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68706 | 0.68706 | 0.68706 | 0.0 | 85.91 Neigh | 0.019848 | 0.019848 | 0.019848 | 0.0 | 2.48 Comm | 0.022733 | 0.022733 | 0.022733 | 0.0 | 2.84 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.10 Other | | 0.06917 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 745122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745122 -384.27939 -384.27939 29.943802 -6.0426377 8.0794991 87.794543 -384.27939 0 745200 -384.27949 -384.27949 -1.150808 -1.1990445 -1.2083163 -1.045063 -384.27949 0 745300 -384.27949 -384.27949 -0.0034113374 0.0043450759 -0.014588509 9.420391e-06 -384.27949 0 745400 -384.27949 -384.27949 -7.2158351e-05 -1.5167491e-05 -0.00033086105 0.00012955348 -384.27949 0 745500 -384.27949 -384.27949 -1.794763e-08 -7.2884044e-08 7.4874999e-09 1.1553653e-08 -384.27949 0 745529 -384.27949 -384.27949 2.4483051e-09 -9.6138304e-09 -1.4302613e-08 3.1261358e-08 -384.27949 0 Loop time of 0.406564 on 1 procs for 407 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 = -384.279387352 -384.279489669 -384.279489669 Force two-norm initial, final = 0.109887 9.82921e-11 Force max component initial, final = 0.105935 3.77202e-11 Final line search alpha, max atom move = 1 3.77202e-11 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3483 | 0.3483 | 0.3483 | 0.0 | 85.67 Neigh | 0.010615 | 0.010615 | 0.010615 | 0.0 | 2.61 Comm | 0.011796 | 0.011796 | 0.011796 | 0.0 | 2.90 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.10 Other | | 0.03538 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 745529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745529 -384.27845 -384.27845 4.0446874 1.8930386 0.18276561 10.058258 -384.27845 0 745600 -384.27846 -384.27846 0.39046003 0.38938518 0.44385389 0.33814103 -384.27846 0 745700 -384.27846 -384.27846 0.011554976 0.014594729 0.0011634394 0.018906759 -384.27846 0 745800 -384.27846 -384.27846 6.8543077e-05 0.00093344606 -0.00076042791 3.2611085e-05 -384.27846 0 745900 -384.27846 -384.27846 -5.4739025e-07 -2.7435916e-06 1.152526e-06 -5.1105135e-08 -384.27846 0 745922 -384.27846 -384.27846 -5.6067113e-08 -1.202705e-08 1.1174753e-07 -2.6792182e-07 -384.27846 0 Loop time of 0.410244 on 1 procs for 393 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.278449094 -384.278456031 -384.278456031 Force two-norm initial, final = 0.0141392 2.24719e-09 Force max component initial, final = 0.0121373 5.84601e-10 Final line search alpha, max atom move = 0.5 2.923e-10 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35777 | 0.35777 | 0.35777 | 0.0 | 87.21 Neigh | 0.0039587 | 0.0039587 | 0.0039587 | 0.0 | 0.96 Comm | 0.011645 | 0.011645 | 0.011645 | 0.0 | 2.84 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.09 Other | | 0.03638 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 745922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745922 -384.28477 -384.28477 -24.125932 6.2622466 -7.7742298 -70.865813 -384.28477 0 746000 -384.28484 -384.28484 3.8772728 3.0392971 6.0996264 2.492895 -384.28484 0 746100 -384.28484 -384.28484 0.83229521 0.56158596 0.67723998 1.2580597 -384.28484 0 746200 -384.28484 -384.28484 -0.18109572 -0.35989532 0.021658218 -0.20505006 -384.28484 0 746287 -384.28484 -384.28484 0.060319227 0.059453151 0.061194084 0.060310445 -384.28484 0 Loop time of 0.371561 on 1 procs for 365 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 = -384.284765816 -384.28483805 -384.28483805 Force two-norm initial, final = 0.0890817 0.000142559 Force max component initial, final = 0.0855145 7.38403e-05 Final line search alpha, max atom move = 1 7.38403e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32127 | 0.32127 | 0.32127 | 0.0 | 86.47 Neigh | 0.0063336 | 0.0063336 | 0.0063336 | 0.0 | 1.70 Comm | 0.010957 | 0.010957 | 0.010957 | 0.0 | 2.95 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.09 Other | | 0.03258 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746287 -384.29902 -384.29902 -54.23417 8.2193409 -16.619686 -154.30217 -384.29902 0 746300 -384.29926 -384.29926 -5.498487 19.637971 -47.54907 11.415637 -384.29926 0 746400 -384.29932 -384.29932 -0.54227667 -0.77687117 0.33562099 -1.1855798 -384.29932 0 746500 -384.29932 -384.29932 -0.1176323 -0.24042952 -0.18124559 0.068778198 -384.29932 0 746600 -384.29932 -384.29932 -0.0039430502 0.028156605 -0.021773865 -0.018211891 -384.29932 0 746700 -384.29932 -384.29932 -0.00058769823 -0.0027808502 -0.0011601228 0.0021778783 -384.29932 0 746800 -384.29932 -384.29932 2.8745425e-05 -0.00058561813 -7.4846707e-05 0.00074670111 -384.29932 0 746900 -384.29932 -384.29932 0.00047267804 -3.6328509e-05 -0.00086085491 0.0023152175 -384.29932 0 747000 -384.29932 -384.29932 -5.082913e-05 -6.9462906e-05 -6.9635159e-05 -1.3389325e-05 -384.29932 0 747100 -384.29932 -384.29932 -9.1397887e-09 -6.5876746e-08 -2.658623e-07 3.0431968e-07 -384.29932 0 747141 -384.29932 -384.29932 8.0082868e-09 8.2286274e-09 4.3854006e-09 1.1410832e-08 -384.29932 0 Loop time of 0.85551 on 1 procs for 854 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.299016763 -384.299323013 -384.299323013 Force two-norm initial, final = 0.192725 1.91392e-11 Force max component initial, final = 0.186188 1.37692e-11 Final line search alpha, max atom move = 1 1.37692e-11 Iterations, force evaluations = 854 1707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74178 | 0.74178 | 0.74178 | 0.0 | 86.71 Neigh | 0.013865 | 0.013865 | 0.013865 | 0.0 | 1.62 Comm | 0.024503 | 0.024503 | 0.024503 | 0.0 | 2.86 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.10 Other | | 0.07436 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 747141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747141 -384.32057 -384.32057 -80.832407 11.890335 -23.737681 -230.64988 -384.32057 0 747200 -384.32124 -384.32124 6.7295918 5.420136 5.0678835 9.7007558 -384.32124 0 747300 -384.32126 -384.32126 -0.081157599 -0.09523916 -0.0063714972 -0.14186214 -384.32126 0 747400 -384.32126 -384.32126 -0.15727573 -0.20994736 -0.26467753 0.0027977084 -384.32126 0 747500 -384.32126 -384.32126 0.065797071 0.082817176 0.071502026 0.04307201 -384.32126 0 747600 -384.32126 -384.32126 -0.0024759621 0.0039173424 -0.02206549 0.010720261 -384.32126 0 747700 -384.32126 -384.32126 -7.8835314e-06 3.466856e-06 -7.1770332e-06 -1.9940417e-05 -384.32126 0 747788 -384.32126 -384.32126 8.9416041e-07 8.7750843e-07 8.6936203e-07 9.3561078e-07 -384.32126 0 Loop time of 0.664705 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.320574254 -384.32126245 -384.32126245 Force two-norm initial, final = 0.287926 2.11765e-09 Force max component initial, final = 0.278281 1.12887e-09 Final line search alpha, max atom move = 1 1.12887e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56462 | 0.56462 | 0.56462 | 0.0 | 84.94 Neigh | 0.023032 | 0.023032 | 0.023032 | 0.0 | 3.47 Comm | 0.019331 | 0.019331 | 0.019331 | 0.0 | 2.91 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.10 Other | | 0.05695 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747788 -384.34888 -384.34888 -103.781 17.330127 -27.395109 -301.27803 -384.34888 0 747800 -384.34994 -384.34994 175.66152 153.86186 229.38207 143.74062 -384.34994 0 747900 -384.35024 -384.35024 4.5226822 -13.682169 16.64601 10.604206 -384.35024 0 748000 -384.35025 -384.35025 0.69211275 0.91083552 -0.14897994 1.3144827 -384.35025 0 748100 -384.35025 -384.35025 0.0013393764 0.015853886 -0.001127613 -0.010708144 -384.35025 0 748200 -384.35025 -384.35025 -0.00096857196 -0.0010372131 -0.0010517823 -0.00081672045 -384.35025 0 748300 -384.35025 -384.35025 -1.6952078e-05 -1.9598283e-05 -1.3933752e-05 -1.7324199e-05 -384.35025 0 748400 -384.35025 -384.35025 -4.1616727e-07 -9.1666587e-08 -1.4543586e-07 -1.0113994e-06 -384.35025 0 748472 -384.35025 -384.35025 7.7917417e-08 1.2658807e-07 7.0901469e-08 3.6262715e-08 -384.35025 0 Loop time of 0.703574 on 1 procs for 684 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.348877066 -384.350249972 -384.350249972 Force two-norm initial, final = 0.375976 1.80602e-10 Force max component initial, final = 0.363432 1.52657e-10 Final line search alpha, max atom move = 1 1.52657e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59598 | 0.59598 | 0.59598 | 0.0 | 84.71 Neigh | 0.027244 | 0.027244 | 0.027244 | 0.0 | 3.87 Comm | 0.020443 | 0.020443 | 0.020443 | 0.0 | 2.91 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.09 Other | | 0.0591 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748472 -384.3847 -384.3847 -127.6581 19.999713 -32.165911 -370.8081 -384.3847 0 748500 -384.38656 -384.38656 -39.454128 -7.8203304 -61.070587 -49.471467 -384.38656 0 748600 -384.38671 -384.38671 4.9627655 0.33949197 8.8426838 5.7061208 -384.38671 0 748700 -384.38671 -384.38671 -0.35881052 0.050610701 -0.77388013 -0.35316213 -384.38671 0 748800 -384.38671 -384.38671 -0.080560674 -0.41925123 0.29412796 -0.11655875 -384.38671 0 748900 -384.38671 -384.38671 -0.0033458418 -0.000293586 -0.0090249434 -0.00071899596 -384.38671 0 749000 -384.38671 -384.38671 0.00045315739 0.00072666774 0.00021269511 0.00042010932 -384.38671 0 749100 -384.38671 -384.38671 -1.7775247e-05 -1.8731905e-06 -3.6689213e-05 -1.4763336e-05 -384.38671 0 749200 -384.38671 -384.38671 2.6711068e-07 1.649076e-07 3.642332e-07 2.7219124e-07 -384.38671 0 749246 -384.38671 -384.38671 8.1369637e-10 2.7174728e-11 -4.8691115e-10 2.9008255e-09 -384.38671 0 Loop time of 0.774938 on 1 procs for 774 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 = -384.384697186 -384.386714295 -384.386714295 Force two-norm initial, final = 0.462589 5.74095e-12 Force max component initial, final = 0.447208 3.49879e-12 Final line search alpha, max atom move = 1 3.49879e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65268 | 0.65268 | 0.65268 | 0.0 | 84.22 Neigh | 0.034729 | 0.034729 | 0.034729 | 0.0 | 4.48 Comm | 0.022481 | 0.022481 | 0.022481 | 0.0 | 2.90 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.09 Other | | 0.06421 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749246 -384.4283 -384.4283 -151.68883 16.812009 -36.142981 -435.73553 -384.4283 0 749300 -384.4308 -384.4308 -3.6980323 -6.2564613 -8.7119779 3.8743424 -384.4308 0 749400 -384.43089 -384.43089 1.8890046 3.752376 1.048464 0.86617387 -384.43089 0 749500 -384.43089 -384.43089 1.3503561 0.7288688 2.6167333 0.70546609 -384.43089 0 749600 -384.43089 -384.43089 -3.4186386 -7.0196054 -4.9772919 1.7409815 -384.43089 0 749700 -384.43089 -384.43089 -0.070036562 -0.29733473 0.36818425 -0.28095921 -384.43089 0 749733 -384.43089 -384.43089 -0.016853956 -0.035811164 -0.009390235 -0.0053604694 -384.43089 0 Loop time of 0.54096 on 1 procs for 487 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.428303061 -384.430890267 -384.430890267 Force two-norm initial, final = 0.543221 5.53351e-05 Force max component initial, final = 0.525371 4.31584e-05 Final line search alpha, max atom move = 1 4.31584e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43712 | 0.43712 | 0.43712 | 0.0 | 80.81 Neigh | 0.04145 | 0.04145 | 0.04145 | 0.0 | 7.66 Comm | 0.016927 | 0.016927 | 0.016927 | 0.0 | 3.13 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.09 Other | | 0.04483 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749733 -384.47902 -384.47902 -172.21425 12.870804 -37.204519 -492.30903 -384.47902 0 749800 -384.48227 -384.48227 -9.2958585 -1.0021692 -14.266926 -12.61848 -384.48227 0 749900 -384.48237 -384.48237 -0.069503203 -0.30445562 0.076642932 0.019303079 -384.48237 0 750000 -384.48237 -384.48237 -0.0071756412 -0.046528428 -0.044767078 0.069768583 -384.48237 0 750100 -384.48237 -384.48237 0.00015473282 0.00013974579 0.00017809263 0.00014636005 -384.48237 0 750200 -384.48237 -384.48237 3.9477438e-07 3.650163e-07 2.8843737e-07 5.3086948e-07 -384.48237 0 750300 -384.48237 -384.48237 -7.593984e-09 -4.0530767e-09 -9.3495855e-09 -9.3792896e-09 -384.48237 0 750304 -384.48237 -384.48237 -5.7381805e-10 -2.3907511e-09 1.5262707e-09 -8.5697369e-10 -384.48237 0 Loop time of 0.602811 on 1 procs for 571 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.479016731 -384.482373752 -384.482373752 Force two-norm initial, final = 0.613401 4.67242e-12 Force max component initial, final = 0.593398 2.88018e-12 Final line search alpha, max atom move = 1 2.88018e-12 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50213 | 0.50213 | 0.50213 | 0.0 | 83.30 Neigh | 0.031857 | 0.031857 | 0.031857 | 0.0 | 5.28 Comm | 0.018008 | 0.018008 | 0.018008 | 0.0 | 2.99 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.10 Other | | 0.05012 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750304 -384.53611 -384.53611 -188.11396 7.2189793 -34.577364 -536.98349 -384.53611 0 750400 -384.5401 -384.5401 2.8847301 3.6375167 -10.744702 15.761376 -384.5401 0 750500 -384.54018 -384.54018 0.2724473 0.29494279 0.25141794 0.27098118 -384.54018 0 750600 -384.54018 -384.54018 0.013656962 -0.024219596 -0.032761326 0.097951807 -384.54018 0 750700 -384.54018 -384.54018 0.0015797015 0.015946922 -0.015510263 0.0043024457 -384.54018 0 750738 -384.54018 -384.54018 -0.00024303895 -0.0021851721 0.0013729538 8.310144e-05 -384.54018 0 Loop time of 0.440211 on 1 procs for 434 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.536113339 -384.540177529 -384.540177529 Force two-norm initial, final = 0.668711 3.64947e-06 Force max component initial, final = 0.647023 2.63148e-06 Final line search alpha, max atom move = 1 2.63148e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35284 | 0.35284 | 0.35284 | 0.0 | 80.15 Neigh | 0.038876 | 0.038876 | 0.038876 | 0.0 | 8.83 Comm | 0.013918 | 0.013918 | 0.013918 | 0.0 | 3.16 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.09 Other | | 0.03412 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750738 -384.59823 -384.59823 -198.48523 -2.5814808 -27.568389 -565.30581 -384.59823 0 750800 -384.60271 -384.60271 16.693496 27.845026 0.26947425 21.965987 -384.60271 0 750900 -384.60281 -384.60281 0.84112254 0.070996414 1.4037508 1.0486204 -384.60281 0 751000 -384.60281 -384.60281 -0.078786375 0.59384738 0.092796752 -0.92300326 -384.60281 0 751100 -384.60281 -384.60281 -0.083352851 -0.059697463 -0.19495641 0.0045953165 -384.60281 0 751200 -384.60281 -384.60281 -0.33145015 -0.30689419 -0.52688741 -0.16056883 -384.60281 0 751300 -384.60281 -384.60281 -0.093409829 -0.1115327 -0.18990689 0.02121011 -384.60281 0 751400 -384.60281 -384.60281 -0.049593614 -0.024774296 -0.051330249 -0.072676297 -384.60281 0 751500 -384.60281 -384.60281 -2.0888358e-06 -9.4995719e-05 0.000224505 -0.00013577579 -384.60281 0 751600 -384.60281 -384.60281 3.34693e-05 2.813758e-05 3.4229837e-05 3.8040483e-05 -384.60281 0 751689 -384.60281 -384.60281 -2.684799e-08 -7.1407631e-08 4.8680576e-09 -1.4004396e-08 -384.60281 0 Loop time of 0.963676 on 1 procs for 951 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 = -384.598228092 -384.602811416 -384.602811416 Force two-norm initial, final = 0.703718 9.57254e-11 Force max component initial, final = 0.680901 8.59588e-11 Final line search alpha, max atom move = 1 8.59588e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82169 | 0.82169 | 0.82169 | 0.0 | 85.27 Neigh | 0.029423 | 0.029423 | 0.029423 | 0.0 | 3.05 Comm | 0.029003 | 0.029003 | 0.029003 | 0.0 | 3.01 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.09 Other | | 0.0825 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751689 -384.66313 -384.66313 -201.29002 -17.285907 -15.037213 -571.54693 -384.66313 0 751700 -384.66687 -384.66687 -387.37284 -352.20154 -573.74577 -236.17121 -384.66687 0 751800 -384.66785 -384.66785 15.706972 31.290514 8.7631417 7.0672591 -384.66785 0 751900 -384.66789 -384.66789 -0.0036998082 0.010021112 -0.035935759 0.014815222 -384.66789 0 752000 -384.66789 -384.66789 -0.12289284 -0.10137252 -0.12694746 -0.14035855 -384.66789 0 752100 -384.66789 -384.66789 4.6555399e-06 0.00011062382 9.493973e-05 -0.00019159693 -384.66789 0 752200 -384.66789 -384.66789 2.0871372e-08 -2.2811612e-08 6.6157613e-08 1.9268115e-08 -384.66789 0 752275 -384.66789 -384.66789 -6.7353928e-11 6.2101593e-09 -2.4214389e-10 -6.1700772e-09 -384.66789 0 Loop time of 0.620272 on 1 procs for 586 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 = -384.663125463 -384.667890762 -384.667890762 Force two-norm initial, final = 0.711663 1.61846e-11 Force max component initial, final = 0.688165 7.47295e-12 Final line search alpha, max atom move = 1 7.47295e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51104 | 0.51104 | 0.51104 | 0.0 | 82.39 Neigh | 0.039148 | 0.039148 | 0.039148 | 0.0 | 6.31 Comm | 0.018925 | 0.018925 | 0.018925 | 0.0 | 3.05 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.09 Other | | 0.05049 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 91 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752275 -384.72754 -384.72754 -194.36947 -37.278131 3.9613251 -549.7916 -384.72754 0 752300 -384.73161 -384.73161 -5.5114033 4.4218481 -13.566972 -7.3890859 -384.73161 0 752400 -384.73201 -384.73201 -1.2671751 -0.67293434 -1.3351056 -1.7934854 -384.73201 0 752500 -384.73202 -384.73202 0.4824304 0.73732732 0.41411086 0.29585302 -384.73202 0 752600 -384.73202 -384.73202 0.045931215 -0.087394345 0.1955255 0.029662484 -384.73202 0 752700 -384.73202 -384.73202 -0.5563369 -0.66483074 -0.67406234 -0.33011763 -384.73202 0 752800 -384.73202 -384.73202 0.0092720077 0.010375951 0.0083970034 0.0090430683 -384.73202 0 752900 -384.73202 -384.73202 -1.6473145e-05 -2.0516271e-05 -1.2890043e-05 -1.601312e-05 -384.73202 0 753000 -384.73202 -384.73202 -3.2311387e-09 -7.3384431e-09 1.2720908e-09 -3.6270638e-09 -384.73202 0 753008 -384.73202 -384.73202 4.7338614e-08 3.4810451e-08 5.8875262e-08 4.8330128e-08 -384.73202 0 Loop time of 0.747202 on 1 procs for 733 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.727538437 -384.732017569 -384.732017569 Force two-norm initial, final = 0.686027 1.07377e-10 Force max component initial, final = 0.661735 7.08354e-11 Final line search alpha, max atom move = 1 7.08354e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62744 | 0.62744 | 0.62744 | 0.0 | 83.97 Neigh | 0.034492 | 0.034492 | 0.034492 | 0.0 | 4.62 Comm | 0.022086 | 0.022086 | 0.022086 | 0.0 | 2.96 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.09 Other | | 0.06235 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753008 -384.78742 -384.78742 -176.71735 -62.209198 29.548404 -497.49126 -384.78742 0 753100 -384.79108 -384.79108 -6.2763575 -25.259967 -0.89251171 7.3234058 -384.79108 0 753200 -384.79112 -384.79112 -0.095109168 -0.079758985 0.020163743 -0.22573226 -384.79112 0 753300 -384.79112 -384.79112 0.51197644 0.38656383 0.76368222 0.38568328 -384.79112 0 753400 -384.79112 -384.79112 0.022056421 -0.0020908205 0.020917197 0.047342886 -384.79112 0 753500 -384.79112 -384.79112 9.8970187e-06 -0.00015430057 0.00022888764 -4.4896017e-05 -384.79112 0 753600 -384.79112 -384.79112 2.2058138e-08 4.268341e-07 -1.6718264e-07 -1.9347705e-07 -384.79112 0 753656 -384.79112 -384.79112 3.4472947e-09 7.830066e-10 6.9607764e-09 2.5981011e-09 -384.79112 0 Loop time of 0.693733 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 = -384.78742232 -384.791124518 -384.791124518 Force two-norm initial, final = 0.625284 1.02749e-11 Force max component initial, final = 0.59859 8.37196e-12 Final line search alpha, max atom move = 1 8.37196e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57161 | 0.57161 | 0.57161 | 0.0 | 82.40 Neigh | 0.043228 | 0.043228 | 0.043228 | 0.0 | 6.23 Comm | 0.021014 | 0.021014 | 0.021014 | 0.0 | 3.03 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.09 Other | | 0.05709 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753656 -384.83858 -384.83858 -149.05876 -94.586336 60.727207 -413.31716 -384.83858 0 753700 -384.84117 -384.84117 -45.004389 -24.912022 -82.530774 -27.570371 -384.84117 0 753800 -384.84132 -384.84132 -1.2371342 0.85552142 -4.9623281 0.39540393 -384.84132 0 753900 -384.84133 -384.84133 0.73493378 0.7307175 0.50294831 0.97113553 -384.84133 0 754000 -384.84133 -384.84133 -0.048979568 -0.12745439 -0.11010322 0.090618907 -384.84133 0 754100 -384.84133 -384.84133 0.0034240037 0.11891353 -0.11126836 0.0026268389 -384.84133 0 754200 -384.84133 -384.84133 -0.00017905617 0.0011663043 -0.0034041175 0.0017006447 -384.84133 0 754300 -384.84133 -384.84133 -0.00051406701 -0.00081276733 -0.00034735238 -0.00038208133 -384.84133 0 754379 -384.84133 -384.84133 2.2298693e-06 2.82324e-06 2.8718568e-06 9.9451103e-07 -384.84133 0 Loop time of 0.748626 on 1 procs for 723 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 = -384.838583127 -384.84132558 -384.84132558 Force two-norm initial, final = 0.532594 1.48132e-08 Force max component initial, final = 0.497172 3.45306e-09 Final line search alpha, max atom move = 1 3.45306e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6261 | 0.6261 | 0.6261 | 0.0 | 83.63 Neigh | 0.036135 | 0.036135 | 0.036135 | 0.0 | 4.83 Comm | 0.022884 | 0.022884 | 0.022884 | 0.0 | 3.06 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.09 Other | | 0.0627 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754379 -384.87657 -384.87657 -109.38168 -125.214 95.004956 -297.936 -384.87657 0 754400 -384.87775 -384.87775 29.569216 77.359947 21.871778 -10.524077 -384.87775 0 754500 -384.87794 -384.87794 0.43676619 0.67368268 0.87329679 -0.23668089 -384.87794 0 754600 -384.87794 -384.87794 -0.48221444 -0.46285851 -0.56429323 -0.41949159 -384.87794 0 754700 -384.87794 -384.87794 -0.038329664 -0.047412657 -0.021016093 -0.046560242 -384.87794 0 754800 -384.87794 -384.87794 -0.2457424 -0.1277691 -0.64425504 0.034796947 -384.87794 0 754900 -384.87794 -384.87794 0.21946221 0.23267287 0.1858537 0.23986006 -384.87794 0 755000 -384.87794 -384.87794 -0.052424337 -0.012526267 0.11394567 -0.25869241 -384.87794 0 755100 -384.87794 -384.87794 -0.0016639235 0.020892139 0.026894493 -0.052778403 -384.87794 0 755200 -384.87794 -384.87794 -0.022026621 -0.040915388 -0.0097100821 -0.015454393 -384.87794 0 755300 -384.87794 -384.87794 -0.022292497 0.011704087 -0.080615979 0.0020344 -384.87794 0 755400 -384.87794 -384.87794 0.00021144812 -0.0077595577 0.0030725201 0.005321382 -384.87794 0 755500 -384.87794 -384.87794 0.0003453087 0.00037098203 -4.481368e-05 0.00070975775 -384.87794 0 755600 -384.87794 -384.87794 7.9148542e-09 1.9225082e-07 -1.510256e-07 -1.7480655e-08 -384.87794 0 755685 -384.87794 -384.87794 1.0237003e-08 -3.4151266e-09 6.8052827e-09 2.7320852e-08 -384.87794 0 Loop time of 1.27995 on 1 procs for 1306 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.876572866 -384.877943902 -384.877943902 Force two-norm initial, final = 0.417033 3.60447e-11 Force max component initial, final = 0.358302 3.28623e-11 Final line search alpha, max atom move = 1 3.28623e-11 Iterations, force evaluations = 1306 2612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1078 | 1.1078 | 1.1078 | 0.0 | 86.55 Neigh | 0.026266 | 0.026266 | 0.026266 | 0.0 | 2.05 Comm | 0.035841 | 0.035841 | 0.035841 | 0.0 | 2.80 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.02 Modify | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 0.09 Other | | 0.1086 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755685 -384.89772 -384.89772 -60.472004 -143.06016 127.82675 -166.1826 -384.89772 0 755700 -384.89811 -384.89811 -33.628879 -71.04754 -12.29325 -17.545848 -384.89811 0 755800 -384.89819 -384.89819 2.6889743 3.2486983 2.4951391 2.3230854 -384.89819 0 755900 -384.89819 -384.89819 -0.024904782 -0.11479707 0.095073836 -0.054991115 -384.89819 0 756000 -384.89819 -384.89819 0.00028155466 -0.00033864958 0.0033604832 -0.0021771696 -384.89819 0 756100 -384.89819 -384.89819 -1.6166305e-06 -4.2688787e-07 2.5755901e-06 -6.9985936e-06 -384.89819 0 756200 -384.89819 -384.89819 -6.3293501e-08 -6.4915416e-08 7.6944593e-08 -2.0190968e-07 -384.89819 0 756225 -384.89819 -384.89819 -5.3016605e-09 -6.5043735e-09 -4.6597117e-09 -4.7408963e-09 -384.89819 0 Loop time of 0.563344 on 1 procs for 540 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.897716834 -384.898191949 -384.898191949 Force two-norm initial, final = 0.310458 1.34075e-11 Force max component initial, final = 0.199823 7.822e-12 Final line search alpha, max atom move = 1 7.822e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47781 | 0.47781 | 0.47781 | 0.0 | 84.82 Neigh | 0.020253 | 0.020253 | 0.020253 | 0.0 | 3.60 Comm | 0.016496 | 0.016496 | 0.016496 | 0.0 | 2.93 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.10 Other | | 0.04808 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19562 ave 19562 max 19562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19562 Ave neighs/atom = 168.638 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756225 -384.90296 -384.90296 -14.563673 -157.54409 153.42974 -39.576668 -384.90296 0 756300 -384.90305 -384.90305 -5.5417022 -7.2833073 -4.9682111 -4.3735884 -384.90305 0 756400 -384.90305 -384.90305 -0.068620267 -0.22047638 -0.0039174818 0.018533065 -384.90305 0 756500 -384.90305 -384.90305 -0.0030116653 -0.0058488764 -0.0064368932 0.0032507737 -384.90305 0 756600 -384.90305 -384.90305 0.00025363109 -0.00080788389 0.001168283 0.00040049414 -384.90305 0 756700 -384.90305 -384.90305 -6.7908186e-10 1.4222788e-07 7.9868226e-08 -2.2413335e-07 -384.90305 0 756800 -384.90305 -384.90305 -4.3842312e-10 1.5924628e-09 -1.2053986e-09 -1.7023336e-09 -384.90305 0 Loop time of 0.56584 on 1 procs for 575 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 = -384.902956277 -384.903053803 -384.903053803 Force two-norm initial, final = 0.269224 4.24556e-12 Force max component initial, final = 0.18942 2.04682e-12 Final line search alpha, max atom move = 1 2.04682e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49663 | 0.49663 | 0.49663 | 0.0 | 87.77 Neigh | 0.004796 | 0.004796 | 0.004796 | 0.0 | 0.85 Comm | 0.01533 | 0.01533 | 0.01533 | 0.0 | 2.71 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.10 Other | | 0.04839 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756800 -384.89494 -384.89494 24.715982 -161.44779 168.15534 67.440396 -384.89494 0 756900 -384.89508 -384.89508 -0.27354714 -0.24431423 -0.41458303 -0.16174417 -384.89508 0 757000 -384.89508 -384.89508 -0.0012299642 0.015151076 0.028566622 -0.047407591 -384.89508 0 757100 -384.89508 -384.89508 0.00011205778 2.8755311e-05 0.00024290495 6.451307e-05 -384.89508 0 757200 -384.89508 -384.89508 4.2036711e-06 3.9580307e-06 4.3286098e-06 4.3243727e-06 -384.89508 0 757252 -384.89508 -384.89508 4.8406431e-09 2.6257151e-09 4.8428044e-09 7.0534098e-09 -384.89508 0 Loop time of 0.457012 on 1 procs for 452 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.894943412 -384.895082048 -384.895082048 Force two-norm initial, final = 0.292783 1.25223e-11 Force max component initial, final = 0.202175 8.48003e-12 Final line search alpha, max atom move = 1 8.48003e-12 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39543 | 0.39543 | 0.39543 | 0.0 | 86.53 Neigh | 0.0087018 | 0.0087018 | 0.0087018 | 0.0 | 1.90 Comm | 0.012747 | 0.012747 | 0.012747 | 0.0 | 2.79 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.10 Other | | 0.0396 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 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 : 757252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757252 -384.87782 -384.87782 53.022866 -154.91508 170.39383 143.58985 -384.87782 0 757300 -384.87817 -384.87817 7.597591 7.8606173 11.59158 3.340576 -384.87817 0 757400 -384.87818 -384.87818 0.024659168 0.098134882 0.25673788 -0.28089526 -384.87818 0 757500 -384.87818 -384.87818 -0.039332018 -0.15936565 -0.08600703 0.12737663 -384.87818 0 757600 -384.87818 -384.87818 -0.065905922 -0.022788044 0.074745497 -0.24967522 -384.87818 0 757700 -384.87818 -384.87818 0.0098034892 0.01336518 0.0063131884 0.0097320989 -384.87818 0 757769 -384.87818 -384.87818 -0.0051024938 -0.0020908126 -0.0013511726 -0.011865496 -384.87818 0 Loop time of 0.50435 on 1 procs for 517 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.877823607 -384.878178731 -384.878178731 Force two-norm initial, final = 0.329887 2.31811e-05 Force max component initial, final = 0.204873 1.42652e-05 Final line search alpha, max atom move = 1 1.42652e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43217 | 0.43217 | 0.43217 | 0.0 | 85.69 Neigh | 0.015051 | 0.015051 | 0.015051 | 0.0 | 2.98 Comm | 0.014419 | 0.014419 | 0.014419 | 0.0 | 2.86 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.09 Other | | 0.04214 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757769 -384.85587 -384.85587 69.395268 -138.90326 161.80054 185.28852 -384.85587 0 757800 -384.85637 -384.85637 -4.6846103 -9.3060655 -9.0799856 4.3322201 -384.85637 0 757900 -384.8564 -384.8564 1.2611602 1.8483479 0.63798957 1.2971433 -384.8564 0 758000 -384.8564 -384.8564 -0.19656552 -0.048015713 -0.58848307 0.046802214 -384.8564 0 758100 -384.8564 -384.8564 -0.048987334 -0.25489098 0.14231076 -0.034381788 -384.8564 0 758200 -384.8564 -384.8564 -0.0046819438 0.024754992 -0.028465244 -0.01033558 -384.8564 0 758300 -384.8564 -384.8564 1.3581517e-08 1.5972653e-06 7.4873281e-07 -2.3052536e-06 -384.8564 0 758400 -384.8564 -384.8564 -2.9284438e-07 -1.5793815e-07 -4.1416599e-07 -3.0642901e-07 -384.8564 0 758449 -384.8564 -384.8564 -1.4676778e-10 2.4216395e-10 -2.7686782e-10 -4.0559948e-10 -384.8564 0 Loop time of 0.664975 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 = -384.855873917 -384.856402473 -384.856402473 Force two-norm initial, final = 0.345293 1.80356e-12 Force max component initial, final = 0.222796 4.87655e-13 Final line search alpha, max atom move = 1 4.87655e-13 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56822 | 0.56822 | 0.56822 | 0.0 | 85.45 Neigh | 0.023109 | 0.023109 | 0.023109 | 0.0 | 3.48 Comm | 0.018669 | 0.018669 | 0.018669 | 0.0 | 2.81 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.09 Other | | 0.05421 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758449 -384.83288 -384.83288 74.331085 -116.75589 143.41169 196.33746 -384.83288 0 758500 -384.83342 -384.83342 -5.6912702 -14.489267 -0.66680306 -1.9177409 -384.83342 0 758600 -384.83344 -384.83344 -0.39686339 0.176398 -2.1580451 0.79105695 -384.83344 0 758700 -384.83344 -384.83344 0.053641626 0.25128554 -0.12713238 0.036771722 -384.83344 0 758800 -384.83344 -384.83344 0.0026491425 -0.004112997 0.0050258868 0.0070345376 -384.83344 0 758900 -384.83344 -384.83344 2.939785e-07 4.8323779e-07 2.4029413e-07 1.5840358e-07 -384.83344 0 759000 -384.83344 -384.83344 -1.7667935e-08 -1.9710206e-08 -2.0966959e-08 -1.2326639e-08 -384.83344 0 759036 -384.83344 -384.83344 3.9340932e-09 4.2429762e-09 6.4212949e-09 1.1380085e-09 -384.83344 0 Loop time of 0.601042 on 1 procs for 587 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.832876695 -384.833439353 -384.833439353 Force two-norm initial, final = 0.330763 1.46298e-11 Force max component initial, final = 0.236104 7.72145e-12 Final line search alpha, max atom move = 1 7.72145e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50986 | 0.50986 | 0.50986 | 0.0 | 84.83 Neigh | 0.023737 | 0.023737 | 0.023737 | 0.0 | 3.95 Comm | 0.017001 | 0.017001 | 0.017001 | 0.0 | 2.83 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.09 Other | | 0.0498 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759036 -384.81185 -384.81185 69.32024 -90.9247 118.13081 180.75461 -384.81185 0 759041 -384.81192 -384.81192 30.005921 114.64237 -33.967814 9.3432069 -384.81192 0 Loop time of 0.026072 on 1 procs for 5 steps with 116 atoms 107.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.811850438 -384.811917991 -384.811917991 Force two-norm initial, final = 0.287887 0.153921 Force max component initial, final = 0.217386 0.137942 Final line search alpha, max atom move = 4.98617e-07 6.87803e-08 Iterations, force evaluations = 5 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021661 | 0.021661 | 0.021661 | 0.0 | 83.08 Neigh | 0.0015454 | 0.0015454 | 0.0015454 | 0.0 | 5.93 Comm | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.09 Other | | 0.002083 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759041 -384.79457 -384.79457 85.635841 45.383027 56.468083 155.05641 -384.79457 0 759100 -384.79566 -384.79566 -5.8555396 -2.8118983 5.4073227 -20.162043 -384.79566 0 759200 -384.79569 -384.79569 -0.52270015 -2.4429234 0.57717886 0.29764408 -384.79569 0 759300 -384.7957 -384.7957 -0.76064902 -1.8941472 0.33643301 -0.72423289 -384.7957 0 759400 -384.7957 -384.7957 -2.6275256 -3.7914694 -0.73969472 -3.3514126 -384.7957 0 759500 -384.7957 -384.7957 -0.0013922787 0.0040389786 -0.0047389589 -0.0034768559 -384.7957 0 759600 -384.7957 -384.7957 0.00012491167 0.00088342693 -0.00031993237 -0.00018875956 -384.7957 0 759700 -384.7957 -384.7957 0.00010867936 0.00014190071 6.6101608e-05 0.00011803575 -384.7957 0 759800 -384.7957 -384.7957 2.5802348e-06 2.9507186e-06 2.9523663e-06 1.8376196e-06 -384.7957 0 759891 -384.7957 -384.7957 4.2682714e-09 4.8106367e-09 9.8291429e-09 -1.8349652e-09 -384.7957 0 Loop time of 0.892777 on 1 procs for 850 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 = -384.794571622 -384.795696775 -384.795696775 Force two-norm initial, final = 0.229581 1.60573e-11 Force max component initial, final = 0.18649 1.18242e-11 Final line search alpha, max atom move = 1 1.18242e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75883 | 0.75883 | 0.75883 | 0.0 | 85.00 Neigh | 0.032336 | 0.032336 | 0.032336 | 0.0 | 3.62 Comm | 0.025601 | 0.025601 | 0.025601 | 0.0 | 2.87 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.09 Other | | 0.07502 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759891 -384.78553 -384.78553 32.901316 -42.080127 51.575749 89.208325 -384.78553 0 759900 -384.78561 -384.78561 9.6064265 5.3306053 10.17267 13.316004 -384.78561 0 760000 -384.78564 -384.78564 0.40754457 0.64922764 0.37642828 0.19697778 -384.78564 0 760100 -384.78564 -384.78564 -0.1740432 -0.28745179 -0.017689316 -0.21698848 -384.78564 0 760200 -384.78564 -384.78564 -0.26228022 -0.13858568 -0.066308871 -0.58194611 -384.78564 0 760300 -384.78564 -384.78564 -0.0053289227 -0.0053208761 0.02845942 -0.039125312 -384.78564 0 760400 -384.78564 -384.78564 -0.020954312 0.021984405 -0.057855006 -0.026992334 -384.78564 0 760500 -384.78564 -384.78564 -0.0047956418 -0.0052864211 -0.00062410958 -0.0084763947 -384.78564 0 760600 -384.78564 -384.78564 -0.021895705 -0.020355684 -0.022425748 -0.022905682 -384.78564 0 760700 -384.78564 -384.78564 3.739649e-06 3.363907e-06 3.2110754e-06 4.6439646e-06 -384.78564 0 760800 -384.78564 -384.78564 4.075797e-08 3.0180208e-08 5.5892393e-08 3.6201309e-08 -384.78564 0 760846 -384.78564 -384.78564 1.315658e-09 6.0051994e-09 2.5209495e-09 -4.579175e-09 -384.78564 0 Loop time of 0.97168 on 1 procs for 955 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.785525543 -384.785643533 -384.785643533 Force two-norm initial, final = 0.137187 1.31246e-11 Force max component initial, final = 0.107306 7.2244e-12 Final line search alpha, max atom move = 1 7.2244e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84717 | 0.84717 | 0.84717 | 0.0 | 87.19 Neigh | 0.012671 | 0.012671 | 0.012671 | 0.0 | 1.30 Comm | 0.026475 | 0.026475 | 0.026475 | 0.0 | 2.72 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.10 Other | | 0.08423 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 760846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760846 -384.78185 -384.78185 12.578757 -14.95358 19.722345 32.967505 -384.78185 0 760900 -384.78187 -384.78187 -0.3450495 0.0087624495 -0.51328048 -0.53063046 -384.78187 0 761000 -384.78187 -384.78187 0.12106485 -0.15804693 0.39938079 0.12186071 -384.78187 0 761100 -384.78187 -384.78187 0.12212527 0.005309544 0.34169391 0.019372349 -384.78187 0 761200 -384.78187 -384.78187 -0.23789934 -0.18915755 -0.19004531 -0.33449514 -384.78187 0 761300 -384.78187 -384.78187 -0.019454853 -0.01778991 -0.024428707 -0.016145941 -384.78187 0 761400 -384.78187 -384.78187 -0.0017617003 -0.0070117037 -0.0014440681 0.003170671 -384.78187 0 761436 -384.78187 -384.78187 7.0522119e-05 0.0010103264 -0.00015438723 -0.00064437284 -384.78187 0 Loop time of 0.552499 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 = -384.781853246 -384.781873006 -384.781873006 Force two-norm initial, final = 0.0510854 2.08152e-06 Force max component initial, final = 0.0396574 1.2154e-06 Final line search alpha, max atom move = 1 1.2154e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48475 | 0.48475 | 0.48475 | 0.0 | 87.74 Neigh | 0.0056407 | 0.0056407 | 0.0056407 | 0.0 | 1.02 Comm | 0.014951 | 0.014951 | 0.014951 | 0.0 | 2.71 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.10 Other | | 0.04649 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 761436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761436 -384.78449 -384.78449 -7.8796861 11.644468 -11.76156 -23.521966 -384.78449 0 761500 -384.7845 -384.7845 1.7370171 0.94427623 3.8747308 0.39204418 -384.7845 0 761600 -384.7845 -384.7845 -0.041536593 -0.29672893 -0.036459422 0.20857858 -384.7845 0 761700 -384.7845 -384.7845 -0.00032167499 0.0062430929 -0.0060025131 -0.0012056048 -384.7845 0 761800 -384.7845 -384.7845 -3.4694843e-06 6.1267722e-05 -0.00034246155 0.00027078537 -384.7845 0 761900 -384.7845 -384.7845 -1.8989527e-08 -1.9275261e-08 -1.9316576e-08 -1.8376744e-08 -384.7845 0 761962 -384.7845 -384.7845 -2.7012755e-08 -6.0807151e-08 -1.0991546e-08 -9.239569e-09 -384.7845 0 Loop time of 0.508814 on 1 procs for 526 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.78448787 -384.784499454 -384.784499454 Force two-norm initial, final = 0.0358596 7.55778e-11 Force max component initial, final = 0.0282957 7.31453e-11 Final line search alpha, max atom move = 1 7.31453e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44408 | 0.44408 | 0.44408 | 0.0 | 87.28 Neigh | 0.0067992 | 0.0067992 | 0.0067992 | 0.0 | 1.34 Comm | 0.013917 | 0.013917 | 0.013917 | 0.0 | 2.74 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.10 Other | | 0.04344 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 761962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761962 -384.7934 -384.7934 -28.08206 37.86364 -42.833688 -79.276133 -384.7934 0 762000 -384.79349 -384.79349 -2.3140352 -1.1231377 -2.9867126 -2.8322552 -384.79349 0 762100 -384.7935 -384.7935 0.38907236 0.73695752 0.19531281 0.23494674 -384.7935 0 762200 -384.7935 -384.7935 -0.12635383 -0.28255461 -0.044291088 -0.052215786 -384.7935 0 762300 -384.7935 -384.7935 -0.012437875 0.046935221 -0.071432126 -0.012816719 -384.7935 0 762400 -384.7935 -384.7935 -0.00030135028 -0.0011760789 0.0002133098 5.8718314e-05 -384.7935 0 762500 -384.7935 -384.7935 -8.7977741e-08 9.0875316e-07 -8.4341073e-06 7.2614209e-06 -384.7935 0 762600 -384.7935 -384.7935 1.2060667e-09 -2.7197772e-09 9.9506473e-09 -3.6126699e-09 -384.7935 0 762671 -384.7935 -384.7935 1.4401608e-08 1.0551265e-08 2.0149267e-08 1.2504293e-08 -384.7935 0 Loop time of 0.709907 on 1 procs for 709 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.793401161 -384.793497167 -384.793497167 Force two-norm initial, final = 0.120539 3.20212e-11 Force max component initial, final = 0.0953638 2.4238e-11 Final line search alpha, max atom move = 1 2.4238e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61686 | 0.61686 | 0.61686 | 0.0 | 86.89 Neigh | 0.01117 | 0.01117 | 0.01117 | 0.0 | 1.57 Comm | 0.019676 | 0.019676 | 0.019676 | 0.0 | 2.77 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.10 Other | | 0.06137 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 762671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762671 -384.80878 -384.80878 -49.060729 62.581021 -79.100312 -130.6629 -384.80878 0 762700 -384.80901 -384.80901 -0.49246156 2.2771899 -1.3401672 -2.4144074 -384.80901 0 762800 -384.80903 -384.80903 -0.29800329 0.40192664 -0.15795411 -1.1379824 -384.80903 0 762900 -384.80903 -384.80903 -0.057708831 0.13784477 -0.79545929 0.48448802 -384.80903 0 763000 -384.80903 -384.80903 0.34992585 0.24346503 0.37366195 0.43265057 -384.80903 0 763100 -384.80903 -384.80903 -0.13928093 -0.26563792 -0.054580818 -0.097624054 -384.80903 0 763200 -384.80903 -384.80903 -0.0071252841 0.00055734537 -0.020369212 -0.0015639854 -384.80903 0 763300 -384.80903 -384.80903 -0.0035768075 -0.0085191528 0.01062667 -0.012837939 -384.80903 0 763400 -384.80903 -384.80903 -1.4711834e-05 -0.00032464621 -0.00024221332 0.00052272403 -384.80903 0 763500 -384.80903 -384.80903 2.9663459e-09 -1.2644614e-08 1.5828711e-08 5.7149407e-09 -384.80903 0 763576 -384.80903 -384.80903 -1.1616551e-09 -1.4864388e-09 -1.9532831e-09 -4.5243543e-11 -384.80903 0 Loop time of 0.854483 on 1 procs for 905 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.808775637 -384.809028338 -384.809028338 Force two-norm initial, final = 0.203101 3.25585e-12 Force max component initial, final = 0.157172 2.34956e-12 Final line search alpha, max atom move = 1 2.34956e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74473 | 0.74473 | 0.74473 | 0.0 | 87.16 Neigh | 0.011969 | 0.011969 | 0.011969 | 0.0 | 1.40 Comm | 0.023476 | 0.023476 | 0.023476 | 0.0 | 2.75 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.09 Other | | 0.0733 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 763576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763576 -384.82884 -384.82884 -63.353714 85.223087 -107.70065 -167.58358 -384.82884 0 763600 -384.82922 -384.82922 3.1281781 8.2141324 -1.6930551 2.8634569 -384.82922 0 763700 -384.82926 -384.82926 -0.086639028 -0.28307601 0.089096744 -0.065937822 -384.82926 0 763800 -384.82926 -384.82926 0.058788339 0.14846877 0.071314912 -0.04341866 -384.82926 0 763900 -384.82926 -384.82926 0.17296737 0.16469986 -0.017204037 0.3714063 -384.82926 0 764000 -384.82926 -384.82926 0.020561466 0.033958236 -0.1073592 0.13508536 -384.82926 0 764100 -384.82926 -384.82926 0.02984013 0.031599665 0.032428887 0.025491838 -384.82926 0 764200 -384.82926 -384.82926 0.0014926585 -0.0065138162 0.00096890037 0.010022891 -384.82926 0 764300 -384.82926 -384.82926 0.00066547804 0.00069970687 0.00056469654 0.00073203072 -384.82926 0 764400 -384.82926 -384.82926 6.9182602e-06 4.2119558e-06 5.3936878e-06 1.1149137e-05 -384.82926 0 764482 -384.82926 -384.82926 1.1907294e-09 9.5283869e-10 2.006491e-09 6.1285848e-10 -384.82926 0 Loop time of 0.903909 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.828841114 -384.82926247 -384.82926247 Force two-norm initial, final = 0.266344 4.01523e-12 Force max component initial, final = 0.201569 2.41343e-12 Final line search alpha, max atom move = 1 2.41343e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76762 | 0.76762 | 0.76762 | 0.0 | 84.92 Neigh | 0.0324 | 0.0324 | 0.0324 | 0.0 | 3.58 Comm | 0.026253 | 0.026253 | 0.026253 | 0.0 | 2.90 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.10 Other | | 0.07654 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764482 -384.85095 -384.85095 -68.261954 109.82 -130.24723 -184.35863 -384.85095 0 764500 -384.8514 -384.8514 -7.4073779 -26.631566 -4.5061825 8.9156149 -384.8514 0 764600 -384.85148 -384.85148 1.7947582 2.9607788 -0.21488361 2.6383795 -384.85148 0 764700 -384.85148 -384.85148 0.037150078 0.03090542 0.020847112 0.0596977 -384.85148 0 764800 -384.85148 -384.85148 -0.0024829253 -0.0055996259 -0.0024505599 0.00060141008 -384.85148 0 764900 -384.85148 -384.85148 0.00010547485 6.4080133e-05 0.00021083409 4.1510335e-05 -384.85148 0 765000 -384.85148 -384.85148 9.7198332e-08 -1.12151e-06 2.3302923e-07 1.1800758e-06 -384.85148 0 765058 -384.85148 -384.85148 6.7597568e-09 8.1103858e-09 5.5894884e-09 6.5793962e-09 -384.85148 0 Loop time of 0.594819 on 1 procs for 576 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 = -384.850952847 -384.851480771 -384.851480771 Force two-norm initial, final = 0.308048 1.65086e-11 Force max component initial, final = 0.221726 9.75092e-12 Final line search alpha, max atom move = 1 9.75092e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49977 | 0.49977 | 0.49977 | 0.0 | 84.02 Neigh | 0.026478 | 0.026478 | 0.026478 | 0.0 | 4.45 Comm | 0.018038 | 0.018038 | 0.018038 | 0.0 | 3.03 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.09 Other | | 0.04986 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765058 -384.87249 -384.87249 -65.095982 132.48666 -149.93867 -177.83594 -384.87249 0 765100 -384.87332 -384.87332 -18.086354 -27.896668 2.1560815 -28.518476 -384.87332 0 765200 -384.87335 -384.87335 -0.10108664 -0.22493341 -0.080205287 0.0018787766 -384.87335 0 765300 -384.87335 -384.87335 0.077586532 0.020576016 0.12241139 0.089772189 -384.87335 0 765400 -384.87335 -384.87335 0.023005456 0.069041001 0.02818291 -0.028207544 -384.87335 0 765500 -384.87335 -384.87335 -0.00070629442 -0.008957482 0.011600693 -0.004762094 -384.87335 0 765600 -384.87335 -384.87335 -0.00053935298 -0.00095297984 -0.00084066624 0.00017558713 -384.87335 0 765700 -384.87335 -384.87335 -0.0011540764 -0.00030674822 -0.0017353917 -0.0014200893 -384.87335 0 765800 -384.87335 -384.87335 -0.00025334297 -0.00037252616 -0.00014932776 -0.00023817499 -384.87335 0 765900 -384.87335 -384.87335 -6.1947615e-06 -1.2293191e-06 -6.1992046e-06 -1.1155761e-05 -384.87335 0 766000 -384.87335 -384.87335 -1.210726e-06 5.4448497e-07 -1.2000566e-06 -2.9766062e-06 -384.87335 0 766100 -384.87335 -384.87335 -9.4298022e-08 -1.0927773e-07 -7.3608285e-08 -1.0000805e-07 -384.87335 0 766131 -384.87335 -384.87335 -1.3198676e-08 -1.093247e-08 -3.5062719e-08 6.3991604e-09 -384.87335 0 Loop time of 1.05091 on 1 procs for 1073 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.872493655 -384.873354331 -384.873354331 Force two-norm initial, final = 0.327451 5.58141e-11 Force max component initial, final = 0.213861 4.217e-11 Final line search alpha, max atom move = 1 4.217e-11 Iterations, force evaluations = 1073 2145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90066 | 0.90066 | 0.90066 | 0.0 | 85.70 Neigh | 0.026767 | 0.026767 | 0.026767 | 0.0 | 2.55 Comm | 0.03072 | 0.03072 | 0.03072 | 0.0 | 2.92 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.03 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.09 Other | | 0.09152 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766131 -384.89031 -384.89031 -51.640958 149.84067 -161.11303 -143.65052 -384.89031 0 766200 -384.89067 -384.89067 -1.84522 1.0623554 -2.5579243 -4.0400911 -384.89067 0 766300 -384.89068 -384.89068 0.20180465 0.70293711 -0.6887974 0.59127426 -384.89068 0 766400 -384.89068 -384.89068 0.17936467 0.15942039 0.13968988 0.23898374 -384.89068 0 766500 -384.89068 -384.89068 0.011147453 0.009079034 0.046060729 -0.021697403 -384.89068 0 766600 -384.89068 -384.89068 0.0009972034 0.00066007125 -0.0016435937 0.0039751326 -384.89068 0 766700 -384.89068 -384.89068 2.486866e-07 3.8457763e-06 -1.8322415e-06 -1.2674749e-06 -384.89068 0 766800 -384.89068 -384.89068 3.4471164e-06 3.0284125e-06 1.9528133e-06 5.3601234e-06 -384.89068 0 766900 -384.89068 -384.89068 -1.8127741e-08 -5.1429731e-09 -2.2271417e-08 -2.6968832e-08 -384.89068 0 766963 -384.89068 -384.89068 6.5155707e-08 4.4170657e-08 7.31172e-08 7.8179265e-08 -384.89068 0 Loop time of 0.801298 on 1 procs for 832 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.890308872 -384.890679167 -384.890679167 Force two-norm initial, final = 0.31974 1.40459e-10 Force max component initial, final = 0.193733 9.40162e-11 Final line search alpha, max atom move = 1 9.40162e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68714 | 0.68714 | 0.68714 | 0.0 | 85.75 Neigh | 0.019372 | 0.019372 | 0.019372 | 0.0 | 2.42 Comm | 0.023198 | 0.023198 | 0.023198 | 0.0 | 2.90 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.10 Other | | 0.0706 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766963 -384.90025 -384.90025 -29.175945 157.3887 -165.07673 -79.839799 -384.90025 0 767000 -384.90041 -384.90041 -0.70846407 -1.2056398 -1.2432574 0.32350502 -384.90041 0 767100 -384.90042 -384.90042 0.29070535 0.2755231 0.43125836 0.16533458 -384.90042 0 767200 -384.90042 -384.90042 0.12045213 0.2421986 -0.05091854 0.17007634 -384.90042 0 767300 -384.90042 -384.90042 0.29736822 0.59790327 -0.017814353 0.31201576 -384.90042 0 767400 -384.90042 -384.90042 -0.0021629061 -0.035481205 0.0017751304 0.027217356 -384.90042 0 767500 -384.90042 -384.90042 0.0005202725 0.00049905884 0.00075399501 0.00030776364 -384.90042 0 767600 -384.90042 -384.90042 4.842735e-06 3.2490835e-05 -9.8468495e-07 -1.6977945e-05 -384.90042 0 767700 -384.90042 -384.90042 3.4870993e-09 -1.2939444e-08 2.0348544e-08 3.0521981e-09 -384.90042 0 767777 -384.90042 -384.90042 1.6689561e-09 -3.2719857e-09 4.0705157e-09 4.2083383e-09 -384.90042 0 Loop time of 0.799132 on 1 procs for 814 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 = -384.900253637 -384.900418309 -384.900418309 Force two-norm initial, final = 0.291894 1.12152e-11 Force max component initial, final = 0.198485 5.06028e-12 Final line search alpha, max atom move = 1 5.06028e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69333 | 0.69333 | 0.69333 | 0.0 | 86.76 Neigh | 0.0099752 | 0.0099752 | 0.0099752 | 0.0 | 1.25 Comm | 0.02264 | 0.02264 | 0.02264 | 0.0 | 2.83 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.10 Other | | 0.07224 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 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 : 767777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767777 -384.89774 -384.89774 8.2396841 159.08473 -156.50256 22.136881 -384.89774 0 767800 -384.89782 -384.89782 -0.95569116 -1.2798747 -5.4353545 3.8481557 -384.89782 0 767900 -384.89782 -384.89782 0.053126656 -0.024950077 0.83190733 -0.64757729 -384.89782 0 768000 -384.89782 -384.89782 -0.20697942 -0.19476266 -0.22052751 -0.20564811 -384.89782 0 768100 -384.89782 -384.89782 0.05722328 0.089145819 0.094015211 -0.01149119 -384.89782 0 768200 -384.89782 -384.89782 0.0014688058 0.00027569329 0.0025159586 0.0016147654 -384.89782 0 768300 -384.89782 -384.89782 -0.00010063935 -7.1533542e-05 -0.00014889435 -8.149017e-05 -384.89782 0 768400 -384.89782 -384.89782 6.9169305e-08 4.2701795e-08 7.0622035e-08 9.4184086e-08 -384.89782 0 768414 -384.89782 -384.89782 -1.2457426e-08 -1.5884221e-08 -1.2949112e-08 -8.5389451e-09 -384.89782 0 Loop time of 0.623376 on 1 procs for 637 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.897739773 -384.89782159 -384.89782159 Force two-norm initial, final = 0.269967 2.74298e-11 Force max component initial, final = 0.191273 1.90925e-11 Final line search alpha, max atom move = 1 1.90925e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54281 | 0.54281 | 0.54281 | 0.0 | 87.08 Neigh | 0.0057127 | 0.0057127 | 0.0057127 | 0.0 | 0.92 Comm | 0.018 | 0.018 | 0.018 | 0.0 | 2.89 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.09 Other | | 0.05613 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 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 : 768414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768414 -384.88003 -384.88003 53.495954 148.23681 -136.77837 149.02942 -384.88003 0 768500 -384.88041 -384.88041 -1.804834 -3.3107233 -0.91677546 -1.1870031 -384.88041 0 768600 -384.88041 -384.88041 0.53659487 0.6290993 0.66458396 0.31610136 -384.88041 0 768700 -384.88042 -384.88042 -0.060880461 0.029938717 -0.20036364 -0.01221646 -384.88042 0 768800 -384.88042 -384.88042 -3.6268524e-05 -0.0013477348 0.0012741428 -3.5213602e-05 -384.88042 0 768900 -384.88042 -384.88042 -1.6455263e-07 -1.0001798e-06 7.3336146e-07 -2.268396e-07 -384.88042 0 768945 -384.88042 -384.88042 -8.9963452e-09 -6.4429831e-09 -8.40008e-09 -1.2145973e-08 -384.88042 0 Loop time of 0.530448 on 1 procs for 531 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 = -384.880029348 -384.880415207 -384.880415207 Force two-norm initial, final = 0.305999 1.99705e-11 Force max component initial, final = 0.179185 1.46023e-11 Final line search alpha, max atom move = 1 1.46023e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45195 | 0.45195 | 0.45195 | 0.0 | 85.20 Neigh | 0.015655 | 0.015655 | 0.015655 | 0.0 | 2.95 Comm | 0.015701 | 0.015701 | 0.015701 | 0.0 | 2.96 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.09 Other | | 0.04653 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768945 -384.84614 -384.84614 103.157 130.49767 -109.83937 288.8127 -384.84614 0 769000 -384.84733 -384.84733 -12.795758 -29.016782 7.2345214 -16.605014 -384.84733 0 769100 -384.84737 -384.84737 6.4802799 6.9494316 6.0444032 6.4470048 -384.84737 0 769200 -384.84737 -384.84737 0.45586179 0.42518414 0.078504106 0.86389713 -384.84737 0 769300 -384.84737 -384.84737 0.006191583 0.021145787 0.004046764 -0.0066178019 -384.84737 0 769400 -384.84737 -384.84737 -0.0055195836 -0.032578911 -0.042884582 0.058904742 -384.84737 0 769500 -384.84737 -384.84737 -7.9863527e-05 -8.8887988e-05 -7.1237101e-05 -7.946549e-05 -384.84737 0 769600 -384.84737 -384.84737 -6.0428324e-07 -2.1062815e-07 -6.5320721e-07 -9.4901437e-07 -384.84737 0 769700 -384.84737 -384.84737 -6.162218e-08 -2.6293984e-07 -1.0412843e-07 1.8220172e-07 -384.84737 0 769733 -384.84737 -384.84737 -4.9474122e-11 -2.4887123e-10 -3.185634e-10 4.1901227e-10 -384.84737 0 Loop time of 0.784543 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 = -384.846141802 -384.847369963 -384.847369963 Force two-norm initial, final = 0.415183 1.81561e-12 Force max component initial, final = 0.347277 5.03747e-13 Final line search alpha, max atom move = 1 5.03747e-13 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66947 | 0.66947 | 0.66947 | 0.0 | 85.33 Neigh | 0.021831 | 0.021831 | 0.021831 | 0.0 | 2.78 Comm | 0.02328 | 0.02328 | 0.02328 | 0.0 | 2.97 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.10 Other | | 0.06903 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769733 -384.79734 -384.79734 152.24043 106.64251 -76.42959 426.50837 -384.79734 0 769800 -384.79979 -384.79979 -25.216295 -44.219901 -6.4523483 -24.976635 -384.79979 0 769900 -384.79985 -384.79985 0.11743033 0.28911855 0.011070756 0.052101668 -384.79985 0 770000 -384.79985 -384.79985 0.41373217 -0.052075378 0.78131631 0.51195556 -384.79985 0 770100 -384.79985 -384.79985 -0.20347563 -0.19319442 -1.0265552 0.60932268 -384.79985 0 770200 -384.79985 -384.79985 0.13174957 0.33632157 0.26485443 -0.20592729 -384.79985 0 770300 -384.79985 -384.79985 0.13554865 0.054076378 0.3412327 0.011336885 -384.79985 0 770400 -384.79985 -384.79985 0.08488077 0.19083147 0.053358777 0.010452062 -384.79985 0 770500 -384.79985 -384.79985 0.060184181 0.055339153 0.069751089 0.0554623 -384.79985 0 770600 -384.79985 -384.79985 4.0573288e-05 2.2304409e-05 5.1668955e-05 4.7746499e-05 -384.79985 0 770700 -384.79985 -384.79985 1.7883155e-09 -2.1999298e-07 -3.0027819e-07 5.2563611e-07 -384.79985 0 770800 -384.79985 -384.79985 1.2839352e-09 3.3631452e-08 4.328915e-09 -3.4108562e-08 -384.79985 0 770825 -384.79985 -384.79985 -1.6794131e-08 -8.8150115e-09 -1.622415e-08 -2.5343231e-08 -384.79985 0 Loop time of 1.09679 on 1 procs for 1092 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 = -384.797343984 -384.799846848 -384.799846848 Force two-norm initial, final = 0.555283 4.837e-11 Force max component initial, final = 0.512915 3.04706e-11 Final line search alpha, max atom move = 1 3.04706e-11 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94192 | 0.94192 | 0.94192 | 0.0 | 85.88 Neigh | 0.023769 | 0.023769 | 0.023769 | 0.0 | 2.17 Comm | 0.032571 | 0.032571 | 0.032571 | 0.0 | 2.97 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.10 Other | | 0.09722 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770825 -384.7383 -384.7383 189.53205 71.10366 -41.593103 539.08558 -384.7383 0 770900 -384.74208 -384.74208 15.600414 0.75368483 30.011972 16.035586 -384.74208 0 771000 -384.74212 -384.74212 0.21153499 0.22913358 0.17098907 0.23448232 -384.74212 0 771100 -384.74212 -384.74212 0.42760248 0.12693543 0.51526732 0.64060469 -384.74212 0 771200 -384.74212 -384.74212 -0.075666946 -0.10023131 -0.049023713 -0.077745815 -384.74212 0 771300 -384.74212 -384.74212 -0.064548851 -0.27001435 0.2043279 -0.12796011 -384.74212 0 771400 -384.74212 -384.74212 -0.10562439 -0.034325757 -0.16876036 -0.11378704 -384.74212 0 771500 -384.74212 -384.74212 0.038168255 0.19755521 0.012960348 -0.096010795 -384.74212 0 771600 -384.74212 -384.74212 0.0056316706 0.0069653156 0.004699201 0.0052304952 -384.74212 0 771700 -384.74212 -384.74212 -0.00048224861 -0.00023342438 0.00042950714 -0.0016428286 -384.74212 0 771800 -384.74212 -384.74212 2.6217889e-06 -1.0623455e-05 -3.436994e-06 2.1925816e-05 -384.74212 0 771900 -384.74212 -384.74212 -7.0798877e-07 -1.2718187e-06 4.6357535e-07 -1.315723e-06 -384.74212 0 772000 -384.74212 -384.74212 1.8781441e-09 6.2861784e-09 -3.0969982e-10 -3.4204617e-10 -384.74212 0 772005 -384.74212 -384.74212 -3.0256351e-09 -2.8318784e-09 -4.7299891e-09 -1.5150377e-09 -384.74212 0 Loop time of 1.14769 on 1 procs for 1180 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.738295553 -384.742117348 -384.742117348 Force two-norm initial, final = 0.679516 1.0441e-11 Force max component initial, final = 0.648434 5.69171e-12 Final line search alpha, max atom move = 1 5.69171e-12 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98348 | 0.98348 | 0.98348 | 0.0 | 85.69 Neigh | 0.030099 | 0.030099 | 0.030099 | 0.0 | 2.62 Comm | 0.033317 | 0.033317 | 0.033317 | 0.0 | 2.90 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.02 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.10 Other | | 0.09943 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772005 -384.67351 -384.67351 215.26165 43.908225 -12.328038 614.20476 -384.67351 0 772100 -384.67829 -384.67829 -8.3713888 -19.581322 -3.1435805 -2.3892641 -384.67829 0 772200 -384.67831 -384.67831 0.89427753 -1.6403603 3.3828023 0.94039058 -384.67831 0 772300 -384.67831 -384.67831 -0.0070607366 -0.034785142 0.11118472 -0.097581789 -384.67831 0 772400 -384.67831 -384.67831 -0.0031264982 0.00067762131 0.0044478918 -0.014505008 -384.67831 0 772500 -384.67831 -384.67831 9.2244801e-10 3.7920199e-08 5.2220911e-08 -8.7373766e-08 -384.67831 0 772580 -384.67831 -384.67831 -2.5244494e-08 -4.3584486e-08 -1.5889157e-08 -1.6259837e-08 -384.67831 0 Loop time of 0.582125 on 1 procs for 575 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.673506502 -384.678309741 -384.678309741 Force two-norm initial, final = 0.767336 7.49638e-11 Force max component initial, final = 0.738988 5.24662e-11 Final line search alpha, max atom move = 1 5.24662e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48613 | 0.48613 | 0.48613 | 0.0 | 83.51 Neigh | 0.028219 | 0.028219 | 0.028219 | 0.0 | 4.85 Comm | 0.017607 | 0.017607 | 0.017607 | 0.0 | 3.02 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.10 Other | | 0.04947 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 65 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772580 -384.60773 -384.60773 226.25029 19.356262 10.429351 648.96527 -384.60773 0 772600 -384.61232 -384.61232 19.624803 23.682552 5.4437806 29.748078 -384.61232 0 772700 -384.61292 -384.61292 -0.83870668 -2.1758146 -2.4327477 2.0924422 -384.61292 0 772800 -384.61296 -384.61296 0.5754645 0.21040744 0.52098841 0.99499767 -384.61296 0 772900 -384.61296 -384.61296 0.21990605 0.095293339 0.32285721 0.2415676 -384.61296 0 773000 -384.61296 -384.61296 -0.0081829058 -0.021186833 -0.049200856 0.045838972 -384.61296 0 773100 -384.61296 -384.61296 -0.00086050963 -0.0011802164 -0.0010601633 -0.00034114912 -384.61296 0 773200 -384.61296 -384.61296 -0.00034093268 -0.00045957355 -0.00040351009 -0.00015971439 -384.61296 0 773300 -384.61296 -384.61296 -8.7020091e-08 -3.1470921e-06 2.9598611e-06 -7.3829239e-08 -384.61296 0 773391 -384.61296 -384.61296 -3.3509637e-09 -4.3472425e-09 -5.5278109e-09 -1.7783781e-10 -384.61296 0 Loop time of 0.813456 on 1 procs for 811 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 = -384.607729828 -384.612956236 -384.612956236 Force two-norm initial, final = 0.808538 1.10765e-11 Force max component initial, final = 0.78106 6.65549e-12 Final line search alpha, max atom move = 1 6.65549e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67996 | 0.67996 | 0.67996 | 0.0 | 83.59 Neigh | 0.03944 | 0.03944 | 0.03944 | 0.0 | 4.85 Comm | 0.024434 | 0.024434 | 0.024434 | 0.0 | 3.00 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.09 Other | | 0.06868 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 85 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773391 -384.54451 -384.54451 224.66649 0.90912204 26.063473 647.02688 -384.54451 0 773400 -384.54829 -384.54829 -38.866667 -123.34399 71.994674 -65.250683 -384.54829 0 773500 -384.54958 -384.54958 -4.0577083 -6.2763431 -5.2245686 -0.67221339 -384.54958 0 773600 -384.54961 -384.54961 -0.74269591 -0.26532391 -2.4048281 0.44206428 -384.54961 0 773700 -384.54961 -384.54961 -1.6142874 3.8093642 -4.1676274 -4.4845991 -384.54961 0 773800 -384.54961 -384.54961 0.014836544 0.020303578 0.0064426534 0.0177634 -384.54961 0 773900 -384.54961 -384.54961 -7.5180266e-07 3.6986374e-06 -5.7458052e-06 -2.0824016e-07 -384.54961 0 774000 -384.54961 -384.54961 -4.1222057e-10 -2.8686573e-08 3.1619993e-08 -4.1700818e-09 -384.54961 0 774100 -384.54961 -384.54961 -5.9493956e-10 -2.212366e-09 -1.7618128e-09 2.1893602e-09 -384.54961 0 Loop time of 0.692078 on 1 procs for 709 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 = -384.544511746 -384.549609433 -384.549609433 Force two-norm initial, final = 0.805756 6.63492e-12 Force max component initial, final = 0.779003 2.6652e-12 Final line search alpha, max atom move = 1 2.6652e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57471 | 0.57471 | 0.57471 | 0.0 | 83.04 Neigh | 0.038015 | 0.038015 | 0.038015 | 0.0 | 5.49 Comm | 0.020917 | 0.020917 | 0.020917 | 0.0 | 3.02 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.10 Other | | 0.05765 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 87 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774100 -384.48625 -384.48625 213.14908 -11.281784 35.199912 615.52911 -384.48625 0 774200 -384.49073 -384.49073 -0.18759401 2.1896785 8.5013395 -11.2538 -384.49073 0 774300 -384.49081 -384.49081 0.077833012 0.76778888 -0.32608429 -0.20820555 -384.49081 0 774400 -384.49081 -384.49081 -0.25140154 0.13463731 -0.27633581 -0.61250613 -384.49081 0 774500 -384.49081 -384.49081 0.020777467 -0.0053992243 0.003068531 0.064663094 -384.49081 0 774600 -384.49081 -384.49081 0.0016862215 -0.00057598052 0.0011133728 0.0045212723 -384.49081 0 774700 -384.49081 -384.49081 4.2007706e-05 0.00030575912 -0.0006920585 0.00051232249 -384.49081 0 774800 -384.49081 -384.49081 -1.6210904e-06 1.302089e-05 -2.2946024e-05 5.0618625e-06 -384.49081 0 774900 -384.49081 -384.49081 -2.833165e-08 -2.6943329e-08 -1.208829e-08 -4.5963332e-08 -384.49081 0 774918 -384.49081 -384.49081 -1.1833281e-08 -1.9725604e-08 -1.4772277e-08 -1.0019624e-09 -384.49081 0 Loop time of 0.805599 on 1 procs for 818 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.486250999 -384.490807242 -384.490807242 Force two-norm initial, final = 0.766773 3.04367e-11 Force max component initial, final = 0.741353 2.37713e-11 Final line search alpha, max atom move = 1 2.37713e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67409 | 0.67409 | 0.67409 | 0.0 | 83.68 Neigh | 0.039379 | 0.039379 | 0.039379 | 0.0 | 4.89 Comm | 0.024163 | 0.024163 | 0.024163 | 0.0 | 3.00 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.09 Other | | 0.06706 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774918 -384.48812 -384.48812 9.4499259 3.2462717 -0.43982937 25.543335 -384.48812 0 775000 -384.48813 -384.48813 0.057497166 0.085890483 0.10335222 -0.016751211 -384.48813 0 775100 -384.48813 -384.48813 0.058105851 0.098615072 0.022761597 0.052940883 -384.48813 0 775200 -384.48813 -384.48813 0.0077095481 0.0044577614 0.0063393875 0.012331495 -384.48813 0 775300 -384.48813 -384.48813 0.00096746604 -0.0071247993 0.0081830588 0.0018441386 -384.48813 0 775400 -384.48813 -384.48813 -1.0983298e-07 -8.98047e-07 1.8178842e-06 -1.2493362e-06 -384.48813 0 775463 -384.48813 -384.48813 -5.0308087e-08 2.836562e-06 -1.9592297e-06 -1.0282565e-06 -384.48813 0 Loop time of 0.53835 on 1 procs for 545 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.488121975 -384.488129685 -384.488129685 Force two-norm initial, final = 0.0318701 4.41074e-09 Force max component initial, final = 0.0307761 3.41772e-09 Final line search alpha, max atom move = 1 3.41772e-09 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47196 | 0.47196 | 0.47196 | 0.0 | 87.67 Neigh | 0.0025733 | 0.0025733 | 0.0025733 | 0.0 | 0.48 Comm | 0.01512 | 0.01512 | 0.01512 | 0.0 | 2.81 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.10 Other | | 0.04806 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 775463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775463 -384.43195 -384.43195 193.67025 -17.641506 36.894718 561.75754 -384.43195 0 775488 -384.43527 -384.43527 17.84423 -78.325444 39.252552 92.605584 -384.43527 0 Loop time of 0.0572259 on 1 procs for 25 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 = -384.431954482 -384.435273793 -384.435273793 Force two-norm initial, final = 0.700069 0.155356 Force max component initial, final = 0.676849 0.11157 Final line search alpha, max atom move = 4.97915e-07 5.55521e-08 Iterations, force evaluations = 25 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04003 | 0.04003 | 0.04003 | 0.0 | 69.95 Neigh | 0.010875 | 0.010875 | 0.010875 | 0.0 | 19.00 Comm | 0.0021431 | 0.0021431 | 0.0021431 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.08 Other | | 0.004129 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 775488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775488 -384.38567 -384.38567 191.99293 -99.496958 77.864451 597.61128 -384.38567 0 775500 -384.38827 -384.38827 -11.924176 -124.50371 322.27424 -233.54306 -384.38827 0 775537 -384.3897 -384.3897 4.0589811 2.9612705 4.9823095 4.2333634 -384.3897 0 Loop time of 0.077759 on 1 procs for 49 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.385669989 -384.389702912 -384.389702912 Force two-norm initial, final = 0.751087 0.0171505 Force max component initial, final = 0.720274 0.00600637 Final line search alpha, max atom move = 3.05176e-05 1.833e-07 Iterations, force evaluations = 49 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053071 | 0.053071 | 0.053071 | 0.0 | 68.25 Neigh | 0.016404 | 0.016404 | 0.016404 | 0.0 | 21.10 Comm | 0.0028617 | 0.0028617 | 0.0028617 | 0.0 | 3.68 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.02 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.08 Other | | 0.005339 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 775537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775537 -384.34938 -384.34938 148.63359 -21.755205 39.317903 428.33806 -384.34938 0 775600 -384.35208 -384.35208 -13.277779 -24.804433 -18.824663 3.7957596 -384.35208 0 775610 -384.35217 -384.35217 69.020686 -1.3101922 146.3434 62.028849 -384.35217 0 Loop time of 0.126362 on 1 procs for 73 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 = -384.34938206 -384.352173825 -384.352173825 Force two-norm initial, final = 0.534596 0.191896 Force max component initial, final = 0.516431 0.1765 Final line search alpha, max atom move = 2.75083e-07 4.85521e-08 Iterations, force evaluations = 73 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086321 | 0.086321 | 0.086321 | 0.0 | 68.31 Neigh | 0.025892 | 0.025892 | 0.025892 | 0.0 | 20.49 Comm | 0.0047622 | 0.0047622 | 0.0047622 | 0.0 | 3.77 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.07 Other | | 0.009269 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775610 -384.32016 -384.32016 186.18474 -20.989475 176.0838 403.45991 -384.32016 0 775700 -384.32227 -384.32227 -3.6609183 -2.1847338 -0.36492843 -8.4330926 -384.32227 0 775800 -384.32232 -384.32232 0.57689871 0.94425526 0.41556435 0.37087651 -384.32232 0 775900 -384.32233 -384.32233 -1.2803295 -1.4297079 -2.4988068 0.087526143 -384.32233 0 776000 -384.32233 -384.32233 -0.4279218 -0.6955108 -0.33016596 -0.25808862 -384.32233 0 776100 -384.32233 -384.32233 -0.00034076239 -0.00082404515 -0.0021043286 0.0019060866 -384.32233 0 776200 -384.32233 -384.32233 -0.001740105 -0.0008636802 -0.0038908943 -0.00046574054 -384.32233 0 776300 -384.32233 -384.32233 -3.3036198e-05 -6.6104303e-05 3.9165422e-05 -7.2169713e-05 -384.32233 0 776400 -384.32233 -384.32233 2.7918164e-10 -1.2609487e-09 1.3679459e-09 7.3054766e-10 -384.32233 0 776458 -384.32233 -384.32233 1.899956e-09 -1.8120311e-09 -3.3647387e-09 1.0876638e-08 -384.32233 0 Loop time of 0.883985 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.320164382 -384.322329304 -384.322329304 Force two-norm initial, final = 0.540928 1.41719e-11 Force max component initial, final = 0.48653 1.31165e-11 Final line search alpha, max atom move = 1 1.31165e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74004 | 0.74004 | 0.74004 | 0.0 | 83.72 Neigh | 0.041956 | 0.041956 | 0.041956 | 0.0 | 4.75 Comm | 0.026291 | 0.026291 | 0.026291 | 0.0 | 2.97 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.09 Other | | 0.07475 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776458 -384.29873 -384.29873 88.102434 -13.992131 23.514072 254.78536 -384.29873 0 776500 -384.29947 -384.29947 -7.8892753 -16.584524 -13.922575 6.8392731 -384.29947 0 776600 -384.29952 -384.29952 14.68964 1.2234614 14.572312 28.273147 -384.29952 0 776700 -384.29952 -384.29952 -0.20164011 0.06380647 -0.42285799 -0.24586882 -384.29952 0 776800 -384.29952 -384.29952 -0.09364973 -0.04437137 -0.21641725 -0.020160564 -384.29952 0 776900 -384.29952 -384.29952 -0.047253249 0.05264328 -0.026351283 -0.16805174 -384.29952 0 777000 -384.29952 -384.29952 -0.011414368 -0.0088503197 0.0055215768 -0.030914361 -384.29952 0 777100 -384.29952 -384.29952 -0.054016886 -0.048843236 -0.041516969 -0.071690452 -384.29952 0 777143 -384.29952 -384.29952 0.021845122 0.045627761 0.015452428 0.0044551773 -384.29952 0 Loop time of 0.711772 on 1 procs for 685 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 = -384.298734355 -384.299522563 -384.299522563 Force two-norm initial, final = 0.317992 6.39532e-05 Force max component initial, final = 0.307345 5.50536e-05 Final line search alpha, max atom move = 1 5.50536e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60301 | 0.60301 | 0.60301 | 0.0 | 84.72 Neigh | 0.025725 | 0.025725 | 0.025725 | 0.0 | 3.61 Comm | 0.020998 | 0.020998 | 0.020998 | 0.0 | 2.95 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.09 Other | | 0.06124 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777143 -384.28416 -384.28416 58.002842 -9.4648151 14.548382 168.92496 -384.28416 0 777150 -384.28432 -384.28432 37.516179 -43.828411 -109.51583 265.89278 -384.28432 0 Loop time of 0.0336802 on 1 procs for 7 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.284162825 -384.284324959 -384.284324959 Force two-norm initial, final = 0.21086 0.351547 Force max component initial, final = 0.203809 0.320876 Final line search alpha, max atom move = 5.9442e-08 1.90735e-08 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024228 | 0.024228 | 0.024228 | 0.0 | 71.94 Neigh | 0.0057561 | 0.0057561 | 0.0057561 | 0.0 | 17.09 Comm | 0.0012624 | 0.0012624 | 0.0012624 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.07 Other | | 0.00241 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 777150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777150 -384.27711 -384.27711 64.589769 -50.956311 -104.17456 348.90018 -384.27711 0 777156 -384.2773 -384.2773 126.84639 -35.675226 146.53031 269.6841 -384.2773 0 Loop time of 0.0294199 on 1 procs for 6 steps with 116 atoms 108.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.277110081 -384.277300232 -384.277300232 Force two-norm initial, final = 0.445679 0.373642 Force max component initial, final = 0.420971 0.325315 Final line search alpha, max atom move = 5.8533e-08 1.90417e-08 Iterations, force evaluations = 6 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022267 | 0.022267 | 0.022267 | 0.0 | 75.69 Neigh | 0.003763 | 0.003763 | 0.003763 | 0.0 | 12.79 Comm | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.11 Other | | 0.002279 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 777156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777156 -384.27677 -384.27677 128.82133 -34.747987 145.71335 275.49862 -384.27677 0 777200 -384.27707 -384.27707 2.0419833 1.7518254 4.6318582 -0.25773385 -384.27707 0 777300 -384.27711 -384.27711 0.28695033 -0.0018787702 -0.89644365 1.7591734 -384.27711 0 777400 -384.27711 -384.27711 0.061538766 0.06635776 -0.015366265 0.1336248 -384.27711 0 777500 -384.27711 -384.27711 0.0048331519 0.0034983161 0.0077588999 0.0032422398 -384.27711 0 777600 -384.27711 -384.27711 1.4559839e-05 2.5607329e-05 4.337298e-06 1.3734889e-05 -384.27711 0 777700 -384.27711 -384.27711 -8.5986286e-09 9.120716e-09 -9.5348991e-09 -2.5381703e-08 -384.27711 0 777725 -384.27711 -384.27711 2.9080343e-09 2.9610477e-09 3.3694043e-09 2.3936511e-09 -384.27711 0 Loop time of 0.573688 on 1 procs for 569 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.276774982 -384.277113797 -384.277113797 Force two-norm initial, final = 0.37941 6.24402e-12 Force max component initial, final = 0.332385 4.06531e-12 Final line search alpha, max atom move = 1 4.06531e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48592 | 0.48592 | 0.48592 | 0.0 | 84.70 Neigh | 0.022455 | 0.022455 | 0.022455 | 0.0 | 3.91 Comm | 0.016735 | 0.016735 | 0.016735 | 0.0 | 2.92 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.09 Other | | 0.04793 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777725 -384.28329 -384.28329 -23.585266 7.2847326 -7.2592178 -70.781312 -384.28329 0 777800 -384.28337 -384.28337 -0.10938837 -0.40366673 0.29612068 -0.22061906 -384.28337 0 777900 -384.28337 -384.28337 0.19190917 0.28790384 0.25193304 0.035890628 -384.28337 0 778000 -384.28337 -384.28337 0.08829509 0.097341056 0.12785695 0.039687267 -384.28337 0 778100 -384.28337 -384.28337 -0.040759362 0.087722459 -0.054859058 -0.15514149 -384.28337 0 778200 -384.28337 -384.28337 0.017024582 0.023623034 0.015670018 0.011780693 -384.28337 0 778300 -384.28337 -384.28337 0.0013911356 0.0013919807 0.0019535048 0.00082792116 -384.28337 0 778400 -384.28337 -384.28337 4.2890084e-05 -0.00047257649 0.0021938572 -0.0015926104 -384.28337 0 778500 -384.28337 -384.28337 1.7121557e-07 2.3782781e-07 1.3202516e-07 1.4379374e-07 -384.28337 0 778600 -384.28337 -384.28337 -1.6786302e-09 -2.2220288e-09 -2.0662958e-09 -7.4756594e-10 -384.28337 0 778646 -384.28337 -384.28337 1.3791084e-09 -9.432092e-10 1.1203294e-09 3.960205e-09 -384.28337 0 Loop time of 0.92641 on 1 procs for 921 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 = -384.283293539 -384.283368125 -384.283368125 Force two-norm initial, final = 0.0891417 5.39428e-12 Force max component initial, final = 0.0854136 4.77894e-12 Final line search alpha, max atom move = 1 4.77894e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81128 | 0.81128 | 0.81128 | 0.0 | 87.57 Neigh | 0.0076177 | 0.0076177 | 0.0076177 | 0.0 | 0.82 Comm | 0.026263 | 0.026263 | 0.026263 | 0.0 | 2.83 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.10 Other | | 0.08015 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778646 -384.29739 -384.29739 -53.673742 8.1278978 -15.016396 -154.13273 -384.29739 0 778700 -384.29768 -384.29768 -6.7832033 3.5407191 -14.282635 -9.6076942 -384.29768 0 778800 -384.2977 -384.2977 -0.99096255 -1.5080747 -0.15311 -1.3117029 -384.2977 0 778900 -384.2977 -384.2977 0.30797748 0.13897566 0.091570063 0.69338672 -384.2977 0 779000 -384.2977 -384.2977 0.13374638 0.1305723 0.14111055 0.12955629 -384.2977 0 779100 -384.2977 -384.2977 -0.0044238294 -0.0065349132 0.069069122 -0.075805697 -384.2977 0 779200 -384.2977 -384.2977 -0.0001648005 0.00023718226 -0.00072932802 -2.2557372e-06 -384.2977 0 779300 -384.2977 -384.2977 -0.0004262222 -5.0735928e-05 -0.00080480752 -0.00042312315 -384.2977 0 779400 -384.2977 -384.2977 -1.0326678e-05 -1.0375311e-05 -1.0253912e-05 -1.0350811e-05 -384.2977 0 779500 -384.2977 -384.2977 1.6850242e-09 -1.447249e-08 -5.3936377e-09 2.49212e-08 -384.2977 0 779507 -384.2977 -384.2977 4.3866799e-09 6.441574e-09 4.0709999e-09 2.6474658e-09 -384.2977 0 Loop time of 0.851251 on 1 procs for 861 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.297388566 -384.297697324 -384.297697324 Force two-norm initial, final = 0.192412 1.07873e-11 Force max component initial, final = 0.185986 7.77163e-12 Final line search alpha, max atom move = 1 7.77163e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73717 | 0.73717 | 0.73717 | 0.0 | 86.60 Neigh | 0.015868 | 0.015868 | 0.015868 | 0.0 | 1.86 Comm | 0.024113 | 0.024113 | 0.024113 | 0.0 | 2.83 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.09 Other | | 0.07317 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 779507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779507 -384.31878 -384.31878 -80.177552 11.753299 -21.941055 -230.3449 -384.31878 0 779600 -384.31946 -384.31946 -5.1938307 -5.6209276 -7.7863235 -2.1742408 -384.31946 0 779700 -384.31947 -384.31947 0.32226077 0.44726531 -0.25424098 0.77375797 -384.31947 0 779800 -384.31947 -384.31947 0.014389999 0.032471771 0.019881701 -0.0091834762 -384.31947 0 779900 -384.31947 -384.31947 -0.021022375 -0.052372572 0.052581353 -0.063275906 -384.31947 0 779943 -384.31947 -384.31947 0.0032876208 0.01177521 0.0059205879 -0.0078329359 -384.31947 0 Loop time of 0.451931 on 1 procs for 436 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 = -384.318775275 -384.319468382 -384.319468382 Force two-norm initial, final = 0.287443 3.15065e-05 Force max component initial, final = 0.277917 1.42038e-05 Final line search alpha, max atom move = 1 1.42038e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37472 | 0.37472 | 0.37472 | 0.0 | 82.92 Neigh | 0.025998 | 0.025998 | 0.025998 | 0.0 | 5.75 Comm | 0.013584 | 0.013584 | 0.013584 | 0.0 | 3.01 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.09 Other | | 0.03714 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779943 -384.34741 -384.34741 -105.14505 15.831309 -27.663146 -303.60331 -384.34741 0 780000 -384.34858 -384.34858 4.4765769 3.3575083 5.0035048 5.0687177 -384.34858 0 780100 -384.34862 -384.34862 0.5905656 0.27272295 1.2918588 0.20711507 -384.34862 0 780200 -384.34862 -384.34862 -0.043115143 -0.032704577 0.052476448 -0.1491173 -384.34862 0 780300 -384.34862 -384.34862 -0.034299878 -0.033834845 -0.030574959 -0.038489832 -384.34862 0 780400 -384.34862 -384.34862 5.4717915e-05 0.00013895057 0.00038274086 -0.00035753768 -384.34862 0 780500 -384.34862 -384.34862 3.5666233e-07 5.2761861e-07 1.0592257e-07 4.3644581e-07 -384.34862 0 780600 -384.34862 -384.34862 -9.3947407e-09 -1.323065e-08 -6.5614195e-09 -8.3921526e-09 -384.34862 0 780700 -384.34862 -384.34862 -6.743857e-10 -7.9863856e-11 -1.2293062e-09 -7.1398704e-10 -384.34862 0 780707 -384.34862 -384.34862 4.5620017e-09 7.2377036e-09 6.3834917e-09 6.4809684e-11 -384.34862 0 Loop time of 0.792849 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 = -384.34740645 -384.348624713 -384.348624713 Force two-norm initial, final = 0.378778 1.19539e-11 Force max component initial, final = 0.366242 8.72829e-12 Final line search alpha, max atom move = 1 8.72829e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6724 | 0.6724 | 0.6724 | 0.0 | 84.81 Neigh | 0.028485 | 0.028485 | 0.028485 | 0.0 | 3.59 Comm | 0.023031 | 0.023031 | 0.023031 | 0.0 | 2.90 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.05 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.09 Other | | 0.0678 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780707 -384.38325 -384.38325 -128.44975 19.556812 -31.973612 -372.93244 -384.38325 0 780800 -384.38509 -384.38509 4.4373229 12.157862 -3.2694827 4.4235892 -384.38509 0 780900 -384.38512 -384.38512 2.3398742 2.047849 1.7672556 3.2045181 -384.38512 0 781000 -384.38512 -384.38512 0.31063957 -0.3431994 0.53120022 0.7439179 -384.38512 0 781100 -384.38512 -384.38512 -0.16672395 -0.14131004 -0.1807177 -0.17814412 -384.38512 0 781200 -384.38512 -384.38512 0.0030636691 0.0024956343 0.0032355261 0.0034598471 -384.38512 0 781300 -384.38512 -384.38512 8.2909867e-06 -3.3202647e-06 -3.0411466e-05 5.8604691e-05 -384.38512 0 781400 -384.38512 -384.38512 -6.3938705e-08 -6.286353e-08 -1.0548198e-07 -2.3470602e-08 -384.38512 0 781458 -384.38512 -384.38512 3.1883258e-08 8.1316763e-08 -1.9400433e-08 3.3733443e-08 -384.38512 0 Loop time of 0.752776 on 1 procs for 751 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.383253896 -384.385119358 -384.385119358 Force two-norm initial, final = 0.465161 1.12551e-10 Force max component initial, final = 0.449775 9.80344e-11 Final line search alpha, max atom move = 1 9.80344e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62551 | 0.62551 | 0.62551 | 0.0 | 83.09 Neigh | 0.043012 | 0.043012 | 0.043012 | 0.0 | 5.71 Comm | 0.022458 | 0.022458 | 0.022458 | 0.0 | 2.98 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.10 Other | | 0.06091 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781458 -384.42706 -384.42706 -153.17054 14.918861 -36.184183 -438.24631 -384.42706 0 781500 -384.42949 -384.42949 -2.4090705 7.3638596 -11.292479 -3.2985922 -384.42949 0 781600 -384.42968 -384.42968 3.7914083 3.836989 3.5667511 3.9704847 -384.42968 0 781700 -384.42968 -384.42968 -0.11463481 -0.27479585 -0.065964512 -0.0031440684 -384.42968 0 781800 -384.42968 -384.42968 -0.18110093 -0.51393249 -0.14300378 0.11363349 -384.42968 0 781900 -384.42968 -384.42968 0.12138763 0.12852813 0.11518989 0.12044486 -384.42968 0 782000 -384.42968 -384.42968 -6.8401757e-07 -1.6499838e-05 -1.3674385e-05 2.8122171e-05 -384.42968 0 782100 -384.42968 -384.42968 -1.2503391e-07 -1.1791077e-07 -1.478994e-07 -1.0929156e-07 -384.42968 0 782146 -384.42968 -384.42968 -2.0019878e-10 -2.2542129e-09 4.6645984e-10 1.1871567e-09 -384.42968 0 Loop time of 0.700027 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 = -384.427061917 -384.429679506 -384.429679506 Force two-norm initial, final = 0.546247 8.91605e-12 Force max component initial, final = 0.528404 2.71673e-12 Final line search alpha, max atom move = 1 2.71673e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59469 | 0.59469 | 0.59469 | 0.0 | 84.95 Neigh | 0.025089 | 0.025089 | 0.025089 | 0.0 | 3.58 Comm | 0.020376 | 0.020376 | 0.020376 | 0.0 | 2.91 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.09 Other | | 0.05913 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782146 -384.47802 -384.47802 -173.0696 12.3055 -36.780202 -494.73409 -384.47802 0 782200 -384.4813 -384.4813 -10.267805 -8.194827 -21.921082 -0.68750747 -384.4813 0 782300 -384.4814 -384.4814 2.9149307 3.6059789 2.2043621 2.9344511 -384.4814 0 782400 -384.48141 -384.48141 0.074193298 0.11603513 0.10895952 -0.0024147542 -384.48141 0 782500 -384.48141 -384.48141 0.00024322677 0.00087431726 -5.1742222e-07 -0.00014411953 -384.48141 0 782600 -384.48141 -384.48141 9.4203492e-06 0.00014558656 -6.3986419e-05 -5.333909e-05 -384.48141 0 782700 -384.48141 -384.48141 4.9839543e-09 5.2199811e-07 -6.0724289e-07 1.0019663e-07 -384.48141 0 782745 -384.48141 -384.48141 -2.2113912e-09 -1.2663901e-09 -1.7371807e-09 -3.6306028e-09 -384.48141 0 Loop time of 0.642423 on 1 procs for 599 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.478015655 -384.481407211 -384.481407211 Force two-norm initial, final = 0.616346 7.37518e-12 Force max component initial, final = 0.596326 4.37673e-12 Final line search alpha, max atom move = 1 4.37673e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52917 | 0.52917 | 0.52917 | 0.0 | 82.37 Neigh | 0.039487 | 0.039487 | 0.039487 | 0.0 | 6.15 Comm | 0.019517 | 0.019517 | 0.019517 | 0.0 | 3.04 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.09 Other | | 0.05354 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782745 -384.5354 -384.5354 -189.09855 6.4475757 -34.036745 -539.70648 -384.5354 0 782800 -384.53934 -384.53934 -53.070593 -25.095483 -60.190213 -73.926085 -384.53934 0 782900 -384.5395 -384.5395 -8.0209874 -2.2680685 -5.8863452 -15.908549 -384.5395 0 783000 -384.5395 -384.5395 -0.37060269 -0.28242905 -0.40292429 -0.42645473 -384.5395 0 783100 -384.5395 -384.5395 -0.11956256 -0.12410454 -0.1161828 -0.11840033 -384.5395 0 783200 -384.5395 -384.5395 -0.083823958 -0.018471255 -0.30177979 0.068779171 -384.5395 0 783300 -384.5395 -384.5395 -0.0042690772 0.0053178157 0.0059479538 -0.024073001 -384.5395 0 783400 -384.5395 -384.5395 -0.0020992185 -0.014567425 -0.0061313638 0.014401134 -384.5395 0 783500 -384.5395 -384.5395 0.00011840919 -0.0022052295 0.00098077852 0.0015796785 -384.5395 0 783600 -384.5395 -384.5395 4.0967342e-06 1.3256662e-05 -0.00031172474 0.00031075828 -384.5395 0 783700 -384.5395 -384.5395 1.3093144e-08 3.1180357e-07 -1.542345e-07 -1.1828963e-07 -384.5395 0 783800 -384.5395 -384.5395 2.1163356e-08 -4.9941762e-08 1.1140071e-07 2.031117e-09 -384.5395 0 783871 -384.5395 -384.5395 2.6458037e-08 4.7004345e-08 1.7616009e-08 1.4753758e-08 -384.5395 0 Loop time of 1.12409 on 1 procs for 1126 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 = -384.535395959 -384.539502262 -384.539502262 Force two-norm initial, final = 0.672031 6.31399e-11 Force max component initial, final = 0.650308 5.6605e-11 Final line search alpha, max atom move = 1 5.6605e-11 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96045 | 0.96045 | 0.96045 | 0.0 | 85.44 Neigh | 0.036262 | 0.036262 | 0.036262 | 0.0 | 3.23 Comm | 0.032223 | 0.032223 | 0.032223 | 0.0 | 2.87 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.09 Other | | 0.09388 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783871 -384.59786 -384.59786 -199.61707 -3.5473199 -26.886303 -568.41759 -384.59786 0 783900 -384.6021 -384.6021 0.84022201 5.3865767 5.6304101 -8.4963207 -384.6021 0 784000 -384.60249 -384.60249 -0.41747789 2.4415703 -4.4039942 0.70999024 -384.60249 0 784100 -384.60249 -384.60249 0.92872902 1.331175 0.083959788 1.3710522 -384.60249 0 784200 -384.60249 -384.60249 -0.0011031014 -0.097139093 -0.13618272 0.2300125 -384.60249 0 784300 -384.60249 -384.60249 -0.13961976 -0.32783825 -0.21872883 0.12770781 -384.60249 0 784400 -384.60249 -384.60249 -0.030970517 -0.035961822 -0.034604276 -0.022345453 -384.60249 0 784500 -384.60249 -384.60249 -0.0031281501 0.0063388516 0.004336978 -0.02006028 -384.60249 0 784600 -384.60249 -384.60249 -0.0063401731 -0.0057385272 -0.0056028116 -0.0076791806 -384.60249 0 784613 -384.60249 -384.60249 -2.0139571e-05 -4.337088e-06 3.9213269e-05 -9.5294894e-05 -384.60249 0 Loop time of 0.788134 on 1 procs for 742 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 = -384.597856171 -384.602491319 -384.602491319 Force two-norm initial, final = 0.707545 8.52544e-07 Force max component initial, final = 0.684652 1.70042e-07 Final line search alpha, max atom move = 0.5 8.50212e-08 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66465 | 0.66465 | 0.66465 | 0.0 | 84.33 Neigh | 0.033134 | 0.033134 | 0.033134 | 0.0 | 4.20 Comm | 0.022886 | 0.022886 | 0.022886 | 0.0 | 2.90 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.09 Other | | 0.06656 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784613 -384.66318 -384.66318 -202.60975 -18.476316 -14.190542 -575.16238 -384.66318 0 784700 -384.66795 -384.66795 -1.0108707 13.275326 0.13044085 -16.438379 -384.66795 0 784800 -384.66801 -384.66801 -0.73501132 -0.76756751 -0.72427221 -0.71319424 -384.66801 0 784900 -384.66801 -384.66801 -0.64341701 -0.43540685 -1.6272269 0.13238275 -384.66801 0 785000 -384.66801 -384.66801 -0.0086270788 -0.033925282 -0.021920829 0.029964874 -384.66801 0 785100 -384.66801 -384.66801 -0.00013188125 -4.0861289e-05 -8.4963559e-05 -0.0002698189 -384.66801 0 785169 -384.66801 -384.66801 -1.8044667e-05 -2.7884758e-05 -4.3005387e-06 -2.1948705e-05 -384.66801 0 Loop time of 0.581833 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 = -384.663180546 -384.668008158 -384.668008158 Force two-norm initial, final = 0.716173 4.35551e-08 Force max component initial, final = 0.692519 3.35549e-08 Final line search alpha, max atom move = 1 3.35549e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4744 | 0.4744 | 0.4744 | 0.0 | 81.54 Neigh | 0.041878 | 0.041878 | 0.041878 | 0.0 | 7.20 Comm | 0.017894 | 0.017894 | 0.017894 | 0.0 | 3.08 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.09 Other | | 0.04701 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785169 -384.72812 -384.72812 -195.91346 -38.712877 4.9950824 -554.02259 -384.72812 0 785200 -384.7324 -384.7324 -22.010083 -28.512076 -11.259801 -26.258374 -384.7324 0 785300 -384.73266 -384.73266 -0.39935407 -0.50639586 -0.78548689 0.093820531 -384.73266 0 785400 -384.73267 -384.73267 -0.33851387 -0.24611895 -1.09473 0.32530738 -384.73267 0 785500 -384.73267 -384.73267 -0.10190868 -0.0057547104 -0.30364378 0.0036724381 -384.73267 0 785600 -384.73267 -384.73267 -0.00095733275 -0.0010805361 -0.00091221361 -0.00087924853 -384.73267 0 785700 -384.73267 -384.73267 -3.1971661e-06 -1.8714847e-06 -3.7266054e-06 -3.9934083e-06 -384.73267 0 785742 -384.73267 -384.73267 -3.7143361e-07 -4.1896322e-07 -5.1251673e-07 -1.8282088e-07 -384.73267 0 Loop time of 0.623872 on 1 procs for 573 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 = -384.728120368 -384.732671288 -384.732671288 Force two-norm initial, final = 0.691407 8.36973e-10 Force max component initial, final = 0.666826 6.16628e-10 Final line search alpha, max atom move = 1 6.16628e-10 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51247 | 0.51247 | 0.51247 | 0.0 | 82.14 Neigh | 0.038886 | 0.038886 | 0.038886 | 0.0 | 6.23 Comm | 0.018874 | 0.018874 | 0.018874 | 0.0 | 3.03 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.09 Other | | 0.05295 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785742 -384.78864 -384.78864 -178.47955 -63.857722 30.78348 -502.36441 -384.78864 0 785800 -384.79266 -384.79266 -4.5572703 3.3065111 -4.1370897 -12.841232 -384.79266 0 785900 -384.79276 -384.79276 -12.681484 -12.549174 -14.84852 -10.646759 -384.79276 0 786000 -384.79277 -384.79277 -0.48511122 -0.83738494 -0.31382748 -0.30412123 -384.79277 0 786100 -384.79277 -384.79277 0.026021288 0.1303608 -0.53058369 0.47828675 -384.79277 0 786200 -384.79277 -384.79277 0.027178789 0.018630325 0.037141206 0.025764837 -384.79277 0 786300 -384.79277 -384.79277 0.0002296647 0.00024282456 0.00025757564 0.00018859389 -384.79277 0 786312 -384.79277 -384.79277 -0.00038272604 -4.4004114e-05 -1.9711335e-05 -0.0010844627 -384.79277 0 Loop time of 0.605997 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 = -384.788635016 -384.792765221 -384.792765221 Force two-norm initial, final = 0.631632 1.31012e-06 Force max component initial, final = 0.604452 1.30519e-06 Final line search alpha, max atom move = 1 1.30519e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49592 | 0.49592 | 0.49592 | 0.0 | 81.83 Neigh | 0.041195 | 0.041195 | 0.041195 | 0.0 | 6.80 Comm | 0.018595 | 0.018595 | 0.018595 | 0.0 | 3.07 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.09 Other | | 0.04962 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786312 -384.84073 -384.84073 -150.40619 -96.391849 62.308368 -417.13509 -384.84073 0 786400 -384.84367 -384.84367 14.615656 2.1903648 9.1297373 32.526864 -384.84367 0 786500 -384.84371 -384.84371 -0.15826068 0.88689521 -2.4382131 1.0765358 -384.84371 0 786600 -384.84371 -384.84371 0.44398351 0.49328327 0.53620237 0.3024649 -384.84371 0 786700 -384.84371 -384.84371 4.9901402e-05 -0.0015925765 0.0018681863 -0.00012590558 -384.84371 0 786800 -384.84371 -384.84371 4.0973201e-09 -5.022707e-07 -2.6781558e-07 7.8237824e-07 -384.84371 0 786820 -384.84371 -384.84371 7.4602171e-07 8.1360218e-07 6.8952971e-07 7.3493325e-07 -384.84371 0 Loop time of 0.540207 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 = -384.840728716 -384.843714288 -384.843714288 Force two-norm initial, final = 0.538061 1.69212e-09 Force max component initial, final = 0.50176 9.78404e-10 Final line search alpha, max atom move = 1 9.78404e-10 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43534 | 0.43534 | 0.43534 | 0.0 | 80.59 Neigh | 0.045039 | 0.045039 | 0.045039 | 0.0 | 8.34 Comm | 0.016644 | 0.016644 | 0.016644 | 0.0 | 3.08 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.09 Other | | 0.04263 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786820 -384.87939 -384.87939 -110.25264 -125.56212 96.94476 -302.14055 -384.87939 0 786900 -384.88077 -384.88077 1.09919 -2.7068863 4.409154 1.5953023 -384.88077 0 787000 -384.88081 -384.88081 7.2039853 4.5287034 12.999893 4.0833592 -384.88081 0 787100 -384.88081 -384.88081 -0.12992781 -0.44190735 0.14460294 -0.092479022 -384.88081 0 787200 -384.88081 -384.88081 -0.015634247 0.082689994 -0.020176096 -0.10941664 -384.88081 0 787300 -384.88081 -384.88081 -0.00043206852 -0.00084653556 -0.00021606762 -0.00023360238 -384.88081 0 787400 -384.88081 -384.88081 -5.8047482e-07 -1.4720464e-06 2.3756714e-06 -2.6450494e-06 -384.88081 0 787500 -384.88081 -384.88081 -2.0557151e-06 -2.2753012e-06 -1.1916043e-06 -2.7002398e-06 -384.88081 0 787600 -384.88081 -384.88081 -1.5043958e-09 -1.8151941e-09 -8.8425811e-09 6.1445878e-09 -384.88081 0 787673 -384.88081 -384.88081 -4.0910421e-09 3.1094867e-09 -1.0576028e-08 -4.8065852e-09 -384.88081 0 Loop time of 0.867175 on 1 procs for 853 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.879386706 -384.880806289 -384.880806289 Force two-norm initial, final = 0.422618 1.49928e-11 Force max component initial, final = 0.363355 1.27134e-11 Final line search alpha, max atom move = 1 1.27134e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73529 | 0.73529 | 0.73529 | 0.0 | 84.79 Neigh | 0.032542 | 0.032542 | 0.032542 | 0.0 | 3.75 Comm | 0.025645 | 0.025645 | 0.025645 | 0.0 | 2.96 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.10 Other | | 0.07268 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 73 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787673 -384.90137 -384.90137 -62.745655 -145.38404 129.83612 -172.68905 -384.90137 0 787700 -384.90183 -384.90183 -55.462803 -31.12335 -53.405369 -81.859689 -384.90183 0 787800 -384.90188 -384.90188 -1.184596 -2.0384947 -1.9763172 0.46102394 -384.90188 0 787900 -384.90188 -384.90188 -0.87092228 -1.2797202 -0.98108856 -0.35195805 -384.90188 0 788000 -384.90188 -384.90188 0.39716001 -0.023089486 0.55068092 0.66388859 -384.90188 0 788100 -384.90188 -384.90188 0.25513775 0.21519563 0.17127596 0.37894165 -384.90188 0 788200 -384.90188 -384.90188 0.1277328 0.055539347 0.1929281 0.13473095 -384.90188 0 788300 -384.90188 -384.90188 0.097358933 0.17423243 0.059292644 0.058551725 -384.90188 0 788400 -384.90188 -384.90188 0.0036571191 -0.052458614 0.035284459 0.028145512 -384.90188 0 788500 -384.90188 -384.90188 0.017713119 0.0073926478 0.029382724 0.016363987 -384.90188 0 788600 -384.90188 -384.90188 0.0012295311 -0.0093512614 0.012267417 0.00077243775 -384.90188 0 788700 -384.90188 -384.90188 0.00049178676 0.0091970251 0.0085977579 -0.016319423 -384.90188 0 788800 -384.90188 -384.90188 -5.1702794e-05 -0.00024100655 0.00010756543 -2.1667257e-05 -384.90188 0 788900 -384.90188 -384.90188 -1.0779651e-09 -1.0597948e-09 4.7567268e-09 -6.9308275e-09 -384.90188 0 788929 -384.90188 -384.90188 -1.0834066e-08 -4.8056275e-08 -6.307344e-09 2.1861422e-08 -384.90188 0 Loop time of 1.25897 on 1 procs for 1256 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 = -384.901368627 -384.901879205 -384.901879205 Force two-norm initial, final = 0.318651 8.16053e-11 Force max component initial, final = 0.207644 5.77905e-11 Final line search alpha, max atom move = 1 5.77905e-11 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0907 | 1.0907 | 1.0907 | 0.0 | 86.63 Neigh | 0.021929 | 0.021929 | 0.021929 | 0.0 | 1.74 Comm | 0.035389 | 0.035389 | 0.035389 | 0.0 | 2.81 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.02 Modify | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 0.10 Other | | 0.1095 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 50 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788929 -384.90742 -384.90742 -16.771917 -159.91192 155.64089 -46.044719 -384.90742 0 789000 -384.90752 -384.90752 0.071261968 0.026783892 0.070938969 0.11606304 -384.90752 0 789100 -384.90752 -384.90752 0.12163539 0.74308178 0.076625464 -0.45480107 -384.90752 0 789200 -384.90752 -384.90752 -0.018914388 -0.089174679 -0.113694 0.14612551 -384.90752 0 789300 -384.90752 -384.90752 0.11315428 0.079287024 0.13016403 0.13001179 -384.90752 0 789400 -384.90752 -384.90752 -0.00060444478 -0.00054879954 -0.00059536232 -0.00066917247 -384.90752 0 789500 -384.90752 -384.90752 6.3511925e-06 1.3520182e-05 8.4858672e-06 -2.9524717e-06 -384.90752 0 789600 -384.90752 -384.90752 -3.5746002e-08 -4.5844859e-08 -2.7984233e-08 -3.3408914e-08 -384.90752 0 789621 -384.90752 -384.90752 1.4901924e-08 -3.0317399e-08 4.2337631e-08 3.2685541e-08 -384.90752 0 Loop time of 0.687244 on 1 procs for 692 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.90741547 -384.907523226 -384.907523226 Force two-norm initial, final = 0.274624 7.43853e-11 Force max component initial, final = 0.192264 5.08854e-11 Final line search alpha, max atom move = 1 5.08854e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60107 | 0.60107 | 0.60107 | 0.0 | 87.46 Neigh | 0.0057685 | 0.0057685 | 0.0057685 | 0.0 | 0.84 Comm | 0.019033 | 0.019033 | 0.019033 | 0.0 | 2.77 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.11 Other | | 0.06048 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789621 -384.90012 -384.90012 22.690016 -163.72924 170.45939 61.3399 -384.90012 0 789700 -384.90025 -384.90025 -0.23928402 -2.5067997 2.0863154 -0.29736771 -384.90025 0 789800 -384.90025 -384.90025 -0.031311653 -0.028537523 -0.026423476 -0.038973959 -384.90025 0 789900 -384.90025 -384.90025 -0.01023586 -0.012300588 -0.016976718 -0.0014302746 -384.90025 0 790000 -384.90025 -384.90025 1.6922737e-05 0.0001404131 -0.00011712313 2.7478244e-05 -384.90025 0 790100 -384.90025 -384.90025 1.3347089e-05 2.146587e-05 4.0463174e-06 1.452908e-05 -384.90025 0 790200 -384.90025 -384.90025 5.627545e-06 3.2081178e-06 6.8102261e-06 6.8642912e-06 -384.90025 0 790300 -384.90025 -384.90025 2.5826494e-06 4.5400057e-06 9.0777878e-07 2.3001638e-06 -384.90025 0 790357 -384.90025 -384.90025 3.1187481e-09 -1.8165784e-08 -3.5059482e-08 6.2581509e-08 -384.90025 0 Loop time of 0.728608 on 1 procs for 736 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.900117375 -384.900246664 -384.900246664 Force two-norm initial, final = 0.294442 1.08503e-10 Force max component initial, final = 0.204941 7.52382e-11 Final line search alpha, max atom move = 1 7.52382e-11 Iterations, force evaluations = 736 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63631 | 0.63631 | 0.63631 | 0.0 | 87.33 Neigh | 0.0085564 | 0.0085564 | 0.0085564 | 0.0 | 1.17 Comm | 0.020176 | 0.020176 | 0.020176 | 0.0 | 2.77 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.10 Other | | 0.06271 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790357 -384.8836 -384.8836 51.248385 -156.98105 172.64066 138.08555 -384.8836 0 790400 -384.88392 -384.88392 2.3337909 1.958352 2.7606454 2.2823753 -384.88392 0 790500 -384.88393 -384.88393 0.61100169 1.2207304 0.050654975 0.56161973 -384.88393 0 790600 -384.88393 -384.88393 0.31873112 0.39992658 0.081358729 0.47490804 -384.88393 0 790700 -384.88393 -384.88393 0.049883701 -0.028656703 -0.0069797284 0.18528753 -384.88393 0 790800 -384.88393 -384.88393 0.0045978786 0.002715176 -0.048582733 0.059661193 -384.88393 0 790900 -384.88393 -384.88393 0.0011032921 0.0019325969 0.0003179459 0.0010593336 -384.88393 0 790955 -384.88393 -384.88393 -0.00030100297 0.00077175313 -0.0015181192 -0.00015664282 -384.88393 0 Loop time of 0.598351 on 1 procs for 598 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.883595595 -384.88393085 -384.88393085 Force two-norm initial, final = 0.329327 2.0888e-06 Force max component initial, final = 0.20757 1.82491e-06 Final line search alpha, max atom move = 1 1.82491e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51692 | 0.51692 | 0.51692 | 0.0 | 86.39 Neigh | 0.013129 | 0.013129 | 0.013129 | 0.0 | 2.19 Comm | 0.016944 | 0.016944 | 0.016944 | 0.0 | 2.83 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.10 Other | | 0.05065 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790955 -384.8623 -384.8623 67.216551 -141.56339 162.95149 180.26156 -384.8623 0 791000 -384.86279 -384.86279 1.9364134 16.937169 -2.936768 -8.1911611 -384.86279 0 791100 -384.8628 -384.8628 -0.3066246 0.26678707 -1.3626441 0.17598325 -384.8628 0 791200 -384.8628 -384.8628 -0.02633278 -0.24422622 0.056096636 0.10913124 -384.8628 0 791300 -384.8628 -384.8628 -0.27292305 -0.24591005 -0.19481015 -0.37804894 -384.8628 0 791400 -384.8628 -384.8628 -0.01241367 -0.026887658 -0.020904757 0.010551404 -384.8628 0 791500 -384.8628 -384.8628 -2.6156901e-05 -4.6247633e-05 -5.2712107e-05 2.0489038e-05 -384.8628 0 791600 -384.8628 -384.8628 -5.3483478e-06 -5.156063e-06 -5.5507311e-06 -5.3382494e-06 -384.8628 0 791700 -384.8628 -384.8628 -1.9180172e-08 8.8421658e-08 -1.5738225e-07 1.1420077e-08 -384.8628 0 791734 -384.8628 -384.8628 -2.2159218e-09 -5.7042357e-09 -4.326126e-09 3.3825963e-09 -384.8628 0 Loop time of 0.766578 on 1 procs for 779 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 = -384.862296887 -384.862801894 -384.862801894 Force two-norm initial, final = 0.34349 1.74871e-11 Force max component initial, final = 0.216747 6.86153e-12 Final line search alpha, max atom move = 1 6.86153e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65542 | 0.65542 | 0.65542 | 0.0 | 85.50 Neigh | 0.024487 | 0.024487 | 0.024487 | 0.0 | 3.19 Comm | 0.022042 | 0.022042 | 0.022042 | 0.0 | 2.88 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.09 Other | | 0.06377 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791734 -384.83931 -384.83931 74.589441 -116.00487 146.90904 192.86415 -384.83931 0 791800 -384.83984 -384.83984 11.712587 13.81338 11.283124 10.041257 -384.83984 0 791900 -384.83985 -384.83985 0.58944574 -0.038035596 1.0164659 0.78990694 -384.83985 0 792000 -384.83985 -384.83985 0.44705945 0.6379641 -0.68944678 1.392661 -384.83985 0 792100 -384.83985 -384.83985 -0.28013896 -0.2038238 -0.24386749 -0.3927256 -384.83985 0 792200 -384.83985 -384.83985 0.01512937 0.025082777 0.01231687 0.0079884619 -384.83985 0 792300 -384.83985 -384.83985 -0.0035626771 -0.0042965507 -0.0029544831 -0.0034369976 -384.83985 0 792400 -384.83985 -384.83985 0.00013997403 0.00013754439 0.00012621095 0.00015616675 -384.83985 0 792500 -384.83985 -384.83985 3.5470626e-06 5.5135447e-06 5.5387178e-06 -4.1107474e-07 -384.83985 0 792600 -384.83985 -384.83985 -4.6124077e-10 1.5879673e-09 3.6069744e-11 -3.0077593e-09 -384.83985 0 792610 -384.83985 -384.83985 1.8471991e-10 1.5266544e-09 -5.0771273e-10 -4.647819e-10 -384.83985 0 Loop time of 0.872719 on 1 procs for 876 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.839306052 -384.839851732 -384.839851732 Force two-norm initial, final = 0.329426 5.17306e-12 Force max component initial, final = 0.231921 1.83647e-12 Final line search alpha, max atom move = 1 1.83647e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74151 | 0.74151 | 0.74151 | 0.0 | 84.97 Neigh | 0.031586 | 0.031586 | 0.031586 | 0.0 | 3.62 Comm | 0.025298 | 0.025298 | 0.025298 | 0.0 | 2.90 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.10 Other | | 0.07329 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274 ave 4274 max 4274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792610 -384.81863 -384.81863 68.156598 -91.977791 119.21508 177.2325 -384.81863 0 792700 -384.81907 -384.81907 0.77683621 -0.84063172 8.4604039 -5.2892635 -384.81907 0 792800 -384.81907 -384.81907 -0.77155891 -0.32380417 -1.390934 -0.59993859 -384.81907 0 792900 -384.81907 -384.81907 0.016320775 0.053794737 -0.047512668 0.042680256 -384.81907 0 793000 -384.81907 -384.81907 -0.00044405357 -0.00058261623 -0.00023465208 -0.00051489238 -384.81907 0 793041 -384.81907 -384.81907 -0.00020626775 -0.00019286148 -0.00025485459 -0.00017108718 -384.81907 0 Loop time of 0.452772 on 1 procs for 431 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.818626866 -384.819074113 -384.819074113 Force two-norm initial, final = 0.285616 7.74754e-07 Force max component initial, final = 0.213145 3.0649e-07 Final line search alpha, max atom move = 1 3.0649e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37795 | 0.37795 | 0.37795 | 0.0 | 83.47 Neigh | 0.022684 | 0.022684 | 0.022684 | 0.0 | 5.01 Comm | 0.013571 | 0.013571 | 0.013571 | 0.0 | 3.00 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.09 Other | | 0.03807 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4273 ave 4273 max 4273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793041 -384.80281 -384.80281 52.529663 -67.673425 86.997038 138.26538 -384.80281 0 793100 -384.80307 -384.80307 11.26469 6.7571767 13.684222 13.352671 -384.80307 0 793200 -384.80308 -384.80308 -0.73964032 -0.53851707 -0.58002195 -1.1003819 -384.80308 0 793300 -384.80308 -384.80308 0.024124653 -0.0053812448 0.13232207 -0.054566861 -384.80308 0 793400 -384.80308 -384.80308 0.0013442774 0.0035717509 0.0028471949 -0.0023861138 -384.80308 0 793500 -384.80308 -384.80308 4.8279751e-05 6.5877714e-05 5.0863552e-05 2.8097986e-05 -384.80308 0 793600 -384.80308 -384.80308 1.0939186e-06 9.4706973e-07 1.1615732e-06 1.1731129e-06 -384.80308 0 793700 -384.80308 -384.80308 -7.5984567e-08 3.6432917e-08 -1.4324513e-07 -1.2114149e-07 -384.80308 0 793741 -384.80308 -384.80308 -4.3994142e-10 -8.4671795e-10 -4.9151933e-10 1.8413039e-11 -384.80308 0 Loop time of 0.716601 on 1 procs for 700 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 = -384.80280553 -384.803080427 -384.803080427 Force two-norm initial, final = 0.217488 2.78584e-12 Force max component initial, final = 0.166297 1.0186e-12 Final line search alpha, max atom move = 1 1.0186e-12 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61139 | 0.61139 | 0.61139 | 0.0 | 85.32 Neigh | 0.02289 | 0.02289 | 0.02289 | 0.0 | 3.19 Comm | 0.020487 | 0.020487 | 0.020487 | 0.0 | 2.86 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.10 Other | | 0.06102 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793741 -384.79275 -384.79275 33.690802 -41.470883 55.093854 87.449433 -384.79275 0 793800 -384.79287 -384.79287 4.8295862 1.3260582 7.0320053 6.130695 -384.79287 0 793900 -384.79287 -384.79287 0.15362102 0.047086863 0.38912369 0.024652519 -384.79287 0 794000 -384.79287 -384.79287 0.014474055 -0.0057780343 0.041911031 0.0072891687 -384.79287 0 794100 -384.79287 -384.79287 0.0040070821 -0.0048681929 -0.0049631215 0.021852561 -384.79287 0 794200 -384.79287 -384.79287 -0.0094154818 -0.004144463 -0.058107422 0.03400544 -384.79287 0 794300 -384.79287 -384.79287 0.00089840801 0.00075358859 0.0013696583 0.00057197708 -384.79287 0 794347 -384.79287 -384.79287 -1.9505707e-05 -0.0002754243 1.8170368e-05 0.00019873681 -384.79287 0 Loop time of 0.594997 on 1 procs for 606 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.79275376 -384.792867723 -384.792867723 Force two-norm initial, final = 0.137141 4.11514e-07 Force max component initial, final = 0.105187 3.31332e-07 Final line search alpha, max atom move = 1 3.31332e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51684 | 0.51684 | 0.51684 | 0.0 | 86.86 Neigh | 0.0089378 | 0.0089378 | 0.0089378 | 0.0 | 1.50 Comm | 0.016859 | 0.016859 | 0.016859 | 0.0 | 2.83 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.10 Other | | 0.05164 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 794347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794347 -384.78941 -384.78941 11.364241 -14.857119 17.96663 30.983211 -384.78941 0 794400 -384.78943 -384.78943 0.025501071 -0.78480913 -0.18297043 1.0442828 -384.78943 0 794500 -384.78943 -384.78943 0.060307311 0.073064431 -0.4932888 0.6011463 -384.78943 0 794600 -384.78943 -384.78943 -0.026935757 0.37591438 -0.099303569 -0.35741808 -384.78943 0 794700 -384.78943 -384.78943 0.018423385 0.53728531 0.23162085 -0.713636 -384.78943 0 794800 -384.78943 -384.78943 0.0026860068 0.0057888603 -0.0085238038 0.010792964 -384.78943 0 794900 -384.78943 -384.78943 1.5928673e-06 0.00010159192 -8.2508085e-06 -8.8562511e-05 -384.78943 0 795000 -384.78943 -384.78943 -1.0240013e-06 -1.1527074e-06 -1.2308485e-06 -6.8844797e-07 -384.78943 0 795098 -384.78943 -384.78943 -1.0428507e-07 -1.4178551e-07 -9.7423245e-08 -7.364646e-08 -384.78943 0 Loop time of 0.732612 on 1 procs for 751 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789413919 -384.789431953 -384.789431953 Force two-norm initial, final = 0.0480932 2.26395e-10 Force max component initial, final = 0.0372693 1.70559e-10 Final line search alpha, max atom move = 1 1.70559e-10 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64092 | 0.64092 | 0.64092 | 0.0 | 87.48 Neigh | 0.0054018 | 0.0054018 | 0.0054018 | 0.0 | 0.74 Comm | 0.020582 | 0.020582 | 0.020582 | 0.0 | 2.81 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.10 Other | | 0.06483 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795098 -384.79237 -384.79237 -9.035807 12.555421 -13.195973 -26.466869 -384.79237 0 795100 -384.79237 -384.79237 -3.1787163 -4.5757793 -5.1078402 0.1474706 -384.79237 0 795200 -384.79238 -384.79238 -0.046603577 -0.14617396 -0.0075296561 0.013892881 -384.79238 0 795300 -384.79238 -384.79238 -0.013813747 -0.014675587 -0.011374427 -0.015391229 -384.79238 0 795400 -384.79238 -384.79238 0.00042939159 -0.00092935455 0.00112623 0.0010912994 -384.79238 0 795500 -384.79238 -384.79238 2.1490051e-07 -8.7549831e-06 7.490666e-06 1.9090187e-06 -384.79238 0 795576 -384.79238 -384.79238 5.2995729e-09 8.0851283e-09 5.3771731e-09 2.4364174e-09 -384.79238 0 Loop time of 0.442028 on 1 procs for 478 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.792365848 -384.792379406 -384.792379406 Force two-norm initial, final = 0.0399142 1.33421e-11 Force max component initial, final = 0.0318371 9.72528e-12 Final line search alpha, max atom move = 1 9.72528e-12 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3869 | 0.3869 | 0.3869 | 0.0 | 87.53 Neigh | 0.004652 | 0.004652 | 0.004652 | 0.0 | 1.05 Comm | 0.012239 | 0.012239 | 0.012239 | 0.0 | 2.77 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.02 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.10 Other | | 0.03772 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795576 -384.80173 -384.80173 -29.777398 38.63387 -47.858386 -80.10768 -384.80173 0 795600 -384.80182 -384.80182 -0.091002298 1.1080463 -2.5256679 1.1446147 -384.80182 0 795700 -384.80183 -384.80183 -1.6979738 -4.849785 -1.7915574 1.547421 -384.80183 0 795800 -384.80183 -384.80183 0.031839742 -0.17090893 0.43279084 -0.16636268 -384.80183 0 795900 -384.80183 -384.80183 -0.0066614788 -0.10165374 0.067226227 0.014443073 -384.80183 0 796000 -384.80183 -384.80183 0.00010516304 -0.0026173792 0.00346801 -0.00053514169 -384.80183 0 796100 -384.80183 -384.80183 4.7960246e-07 1.0607846e-05 1.4026814e-06 -1.057172e-05 -384.80183 0 796200 -384.80183 -384.80183 1.9488069e-07 1.6966855e-07 2.1910805e-07 1.9586548e-07 -384.80183 0 796233 -384.80183 -384.80183 -2.2338388e-08 -2.209329e-08 -2.1653462e-08 -2.3268412e-08 -384.80183 0 Loop time of 0.635244 on 1 procs for 657 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 = -384.801728875 -384.801826606 -384.801826606 Force two-norm initial, final = 0.124423 5.33484e-11 Force max component initial, final = 0.0963607 2.79905e-11 Final line search alpha, max atom move = 1 2.79905e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54777 | 0.54777 | 0.54777 | 0.0 | 86.23 Neigh | 0.014518 | 0.014518 | 0.014518 | 0.0 | 2.29 Comm | 0.018153 | 0.018153 | 0.018153 | 0.0 | 2.86 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.10 Other | | 0.054 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 796233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796233 -384.81659 -384.81659 -46.936455 64.701483 -77.763653 -127.74719 -384.81659 0 796244 -384.81711 -384.81711 9.6210054 6.0024952 5.8005624 17.059959 -384.81711 0 Loop time of 0.033319 on 1 procs for 11 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 = -384.816591988 -384.81711491 -384.81711491 Force two-norm initial, final = 0.200527 0.0260839 Force max component initial, final = 0.153659 0.0205219 Final line search alpha, max atom move = 1.6811e-05 3.44994e-07 Iterations, force evaluations = 11 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022942 | 0.022942 | 0.022942 | 0.0 | 68.86 Neigh | 0.0068221 | 0.0068221 | 0.0068221 | 0.0 | 20.48 Comm | 0.0012403 | 0.0012403 | 0.0012403 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.08 Other | | 0.002287 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 796244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796244 -384.83575 -384.83575 -49.363683 93.98094 -99.01695 -143.05504 -384.83575 0 796300 -384.83639 -384.83639 -8.388493 27.30145 -30.156145 -22.310784 -384.83639 0 796400 -384.83642 -384.83642 -1.3522742 -0.37563966 -2.169307 -1.511876 -384.83642 0 796500 -384.83642 -384.83642 0.18936232 -0.0060551254 0.43170377 0.14243832 -384.83642 0 796600 -384.83642 -384.83642 0.13773226 0.15079458 0.11740346 0.14499872 -384.83642 0 796700 -384.83642 -384.83642 0.049062515 0.059040187 0.036456457 0.051690902 -384.83642 0 796800 -384.83642 -384.83642 0.01089425 0.0091140898 -0.0032354577 0.026804117 -384.83642 0 796900 -384.83642 -384.83642 0.0013991908 0.0082194759 -0.002603874 -0.0014180295 -384.83642 0 797000 -384.83642 -384.83642 1.2452127e-05 0.00010183302 7.406124e-05 -0.00013853787 -384.83642 0 797100 -384.83642 -384.83642 1.8451145e-07 -7.4215423e-07 -2.9070446e-07 1.586393e-06 -384.83642 0 797149 -384.83642 -384.83642 -7.2075178e-09 -8.5925823e-09 -1.2354421e-08 -6.7555057e-10 -384.83642 0 Loop time of 0.895503 on 1 procs for 905 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.835746922 -384.836420653 -384.836420653 Force two-norm initial, final = 0.245239 2.46774e-11 Force max component initial, final = 0.172058 1.48594e-11 Final line search alpha, max atom move = 1 1.48594e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76583 | 0.76583 | 0.76583 | 0.0 | 85.52 Neigh | 0.025678 | 0.025678 | 0.025678 | 0.0 | 2.87 Comm | 0.025947 | 0.025947 | 0.025947 | 0.0 | 2.90 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.10 Other | | 0.07697 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797149 -384.85818 -384.85818 -68.743163 110.23028 -134.8065 -181.65327 -384.85818 0 797200 -384.85867 -384.85867 4.7642314 4.7166342 1.801073 7.774987 -384.85867 0 797300 -384.85869 -384.85869 2.0335054 2.41155 2.2245783 1.4643878 -384.85869 0 797400 -384.85869 -384.85869 0.11949845 0.013388897 -0.029110722 0.37421719 -384.85869 0 797500 -384.85869 -384.85869 0.59913265 0.72122761 0.88361969 0.19255064 -384.85869 0 797600 -384.85869 -384.85869 0.026326966 0.054333819 -0.033759122 0.058406202 -384.85869 0 797700 -384.85869 -384.85869 0.0010022391 -0.0010443717 0.00032425193 0.0037268371 -384.85869 0 797800 -384.85869 -384.85869 0.00098121282 0.001294602 0.0010772765 0.00057175995 -384.85869 0 797900 -384.85869 -384.85869 5.7218321e-08 -6.2678479e-06 -5.7049315e-06 1.2144434e-05 -384.85869 0 797995 -384.85869 -384.85869 6.622571e-09 9.6142964e-09 7.1231411e-09 3.1302755e-09 -384.85869 0 Loop time of 0.820907 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 = -384.858175966 -384.858691356 -384.858691356 Force two-norm initial, final = 0.308603 2.06409e-11 Force max component initial, final = 0.218466 1.15587e-11 Final line search alpha, max atom move = 1 1.15587e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70105 | 0.70105 | 0.70105 | 0.0 | 85.40 Neigh | 0.024358 | 0.024358 | 0.024358 | 0.0 | 2.97 Comm | 0.023813 | 0.023813 | 0.023813 | 0.0 | 2.90 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.10 Other | | 0.07073 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797995 -384.87935 -384.87935 -64.1365 135.71726 -153.65672 -174.47004 -384.87935 0 798000 -384.8795 -384.8795 23.347729 96.642614 146.30826 -172.90769 -384.8795 0 798100 -384.87984 -384.87984 1.9029012 2.0157604 1.788521 1.9044222 -384.87984 0 798200 -384.87985 -384.87985 0.25929146 0.072413411 0.37782935 0.32763162 -384.87985 0 798300 -384.87985 -384.87985 0.11769964 0.25240397 0.048427872 0.052267081 -384.87985 0 798400 -384.87985 -384.87985 0.0011850134 -0.0055731298 0.0098614188 -0.00073324888 -384.87985 0 798500 -384.87985 -384.87985 0.05297955 0.042286987 0.058703417 0.057948245 -384.87985 0 798600 -384.87985 -384.87985 0.0041259676 0.0027307594 0.0056840189 0.0039631243 -384.87985 0 798700 -384.87985 -384.87985 -0.00049769507 -0.00048340253 -0.00050575325 -0.00050392941 -384.87985 0 798800 -384.87985 -384.87985 -9.5793813e-06 -9.0112889e-06 -9.5482312e-06 -1.0178624e-05 -384.87985 0 798900 -384.87985 -384.87985 -1.3879842e-07 -6.1419875e-08 -2.134989e-07 -1.4147649e-07 -384.87985 0 798979 -384.87985 -384.87985 1.7198067e-09 1.241668e-09 1.3143719e-09 2.6033801e-09 -384.87985 0 Loop time of 0.93645 on 1 procs for 984 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 = -384.879349169 -384.879846732 -384.879846732 Force two-norm initial, final = 0.328944 5.01652e-12 Force max component initial, final = 0.209807 3.13099e-12 Final line search alpha, max atom move = 1 3.13099e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8112 | 0.8112 | 0.8112 | 0.0 | 86.63 Neigh | 0.015916 | 0.015916 | 0.015916 | 0.0 | 1.70 Comm | 0.026644 | 0.026644 | 0.026644 | 0.0 | 2.85 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.10 Other | | 0.08157 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798979 -384.89629 -384.89629 -50.407971 152.26797 -165.43762 -138.05427 -384.89629 0 799000 -384.89661 -384.89661 13.698227 17.764329 14.268761 9.0615894 -384.89661 0 799100 -384.89663 -384.89663 -0.017063413 0.035917285 0.163412 -0.25051952 -384.89663 0 799200 -384.89664 -384.89664 0.28767425 0.34340062 0.4421528 0.077469319 -384.89664 0 799300 -384.89664 -384.89664 0.00033088348 0.0046309851 0.002358301 -0.0059966357 -384.89664 0 799343 -384.89664 -384.89664 6.050556e-06 5.1421331e-05 4.7709224e-05 -8.0978888e-05 -384.89664 0 Loop time of 0.39616 on 1 procs for 364 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 = -384.896289493 -384.896635431 -384.896635431 Force two-norm initial, final = 0.32068 3.65067e-07 Force max component initial, final = 0.198928 9.738e-08 Final line search alpha, max atom move = 0.5 4.869e-08 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3287 | 0.3287 | 0.3287 | 0.0 | 82.97 Neigh | 0.019407 | 0.019407 | 0.019407 | 0.0 | 4.90 Comm | 0.012092 | 0.012092 | 0.012092 | 0.0 | 3.05 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.04 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.09 Other | | 0.03545 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 Neighbor list builds = 41 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799343 -384.90503 -384.90503 -25.66039 160.17354 -167.41415 -69.740564 -384.90503 0 799400 -384.90518 -384.90518 4.9383181 -0.74002445 8.3993231 7.1556558 -384.90518 0 799500 -384.90518 -384.90518 -0.29491752 -0.21110509 -0.48899485 -0.18465263 -384.90518 0 799600 -384.90518 -384.90518 -0.10230507 0.13147429 -0.048363488 -0.39002602 -384.90518 0 799700 -384.90518 -384.90518 0.27400544 0.22960221 0.2476932 0.34472093 -384.90518 0 799800 -384.90518 -384.90518 -0.0053157263 -0.0045192651 -0.0046275947 -0.0068003192 -384.90518 0 799900 -384.90518 -384.90518 1.4383588e-05 1.5851329e-05 -5.9279953e-05 8.657939e-05 -384.90518 0 800000 -384.90518 -384.90518 -3.7566075e-07 3.2945523e-07 -1.4266833e-06 -2.9754158e-08 -384.90518 0 800082 -384.90518 -384.90518 3.0234396e-10 3.8953174e-09 -7.3092595e-10 -2.2573596e-09 -384.90518 0 Loop time of 0.700367 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 = -384.905033648 -384.905178444 -384.905178444 Force two-norm initial, final = 0.29198 1.30039e-11 Force max component initial, final = 0.201291 4.68177e-12 Final line search alpha, max atom move = 1 4.68177e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61034 | 0.61034 | 0.61034 | 0.0 | 87.15 Neigh | 0.0073159 | 0.0073159 | 0.0073159 | 0.0 | 1.04 Comm | 0.019927 | 0.019927 | 0.019927 | 0.0 | 2.85 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.11 Other | | 0.06188 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800082 -384.90103 -384.90103 12.577417 161.56266 -158.28007 34.449654 -384.90103 0 800100 -384.90111 -384.90111 2.4382537 2.6943347 1.2797608 3.3406656 -384.90111 0 800200 -384.90112 -384.90112 -0.26397357 -0.34239138 -0.9331786 0.48364926 -384.90112 0 800300 -384.90112 -384.90112 -0.45648373 -0.44329587 -0.7150122 -0.21114314 -384.90112 0 800400 -384.90112 -384.90112 -0.31698344 -0.4912081 -0.4515129 -0.0082293117 -384.90112 0 800500 -384.90112 -384.90112 -0.004364708 -0.020537677 0.013610455 -0.0061669017 -384.90112 0 800600 -384.90112 -384.90112 -2.3069265e-05 7.3022174e-05 -8.0674178e-05 -6.155579e-05 -384.90112 0 800700 -384.90112 -384.90112 -2.5100987e-08 2.0060833e-07 -9.0144262e-07 6.2553133e-07 -384.90112 0 800800 -384.90112 -384.90112 -3.1499622e-09 -1.0360039e-09 3.5316549e-11 -8.4491993e-09 -384.90112 0 800866 -384.90112 -384.90112 -5.3584245e-09 -3.7205883e-09 -6.29261e-09 -6.0620751e-09 -384.90112 0 Loop time of 0.72841 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 = -384.901025022 -384.901118873 -384.901118873 Force two-norm initial, final = 0.275549 1.37722e-11 Force max component initial, final = 0.194248 7.56824e-12 Final line search alpha, max atom move = 1 7.56824e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63705 | 0.63705 | 0.63705 | 0.0 | 87.46 Neigh | 0.0057936 | 0.0057936 | 0.0057936 | 0.0 | 0.80 Comm | 0.020759 | 0.020759 | 0.020759 | 0.0 | 2.85 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.10 Other | | 0.06397 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 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 : 800866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800866 -384.88166 -384.88166 58.357845 150.20483 -137.90946 162.77816 -384.88166 0 800900 -384.88209 -384.88209 1.0109665 19.312354 3.1003969 -19.379851 -384.88209 0 801000 -384.88211 -384.88211 0.034163528 0.13062985 0.45255203 -0.4806913 -384.88211 0 801100 -384.88211 -384.88211 -0.0049726302 -0.0011270872 0.0093287723 -0.023119576 -384.88211 0 801200 -384.88211 -384.88211 0.086633181 0.051767009 0.10824379 0.099888746 -384.88211 0 801300 -384.88211 -384.88211 4.3563274e-06 -0.0012919364 0.0012976581 7.3473694e-06 -384.88211 0 801400 -384.88211 -384.88211 5.7403585e-09 -4.7450467e-08 5.8782541e-08 5.8890015e-09 -384.88211 0 801457 -384.88211 -384.88211 -2.9479429e-08 -3.3044098e-08 -3.6571137e-08 -1.8823052e-08 -384.88211 0 Loop time of 0.571725 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.881663948 -384.882112365 -384.882112365 Force two-norm initial, final = 0.318786 6.69085e-11 Force max component initial, final = 0.195713 4.39876e-11 Final line search alpha, max atom move = 1 4.39876e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48801 | 0.48801 | 0.48801 | 0.0 | 85.36 Neigh | 0.016277 | 0.016277 | 0.016277 | 0.0 | 2.85 Comm | 0.016844 | 0.016844 | 0.016844 | 0.0 | 2.95 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.10 Other | | 0.04993 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801457 -384.84563 -384.84563 110.24586 134.08368 -108.5855 305.2394 -384.84563 0 801500 -384.84693 -384.84693 16.91383 29.31186 26.64792 -5.2182898 -384.84693 0 801600 -384.84698 -384.84698 -0.14451542 0.083168212 1.2439214 -1.7606359 -384.84698 0 801700 -384.84698 -384.84698 -0.69888946 0.78054061 -0.052346053 -2.8248629 -384.84698 0 801800 -384.84698 -384.84698 -0.080817564 -0.15131117 -0.037028562 -0.054112958 -384.84698 0 801900 -384.84698 -384.84698 -0.02301058 -0.041668869 0.017212938 -0.04457581 -384.84698 0 802000 -384.84698 -384.84698 -0.0075821316 0.0024529082 -0.015321002 -0.0098783011 -384.84698 0 802100 -384.84698 -384.84698 -0.0070133089 0.00061686282 0.012806709 -0.034463499 -384.84698 0 802192 -384.84698 -384.84698 -0.00061482695 -0.00019837256 0.00055180657 -0.0021979149 -384.84698 0 Loop time of 0.78251 on 1 procs for 735 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 = -384.845627492 -384.846983722 -384.846983722 Force two-norm initial, final = 0.434137 5.78629e-06 Force max component initial, final = 0.367026 2.64235e-06 Final line search alpha, max atom move = 1 2.64235e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65278 | 0.65278 | 0.65278 | 0.0 | 83.42 Neigh | 0.03667 | 0.03667 | 0.03667 | 0.0 | 4.69 Comm | 0.024055 | 0.024055 | 0.024055 | 0.0 | 3.07 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.09 Other | | 0.06811 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 71 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802192 -384.79561 -384.79561 156.17139 105.76296 -76.500446 439.25165 -384.79561 0 802200 -384.79758 -384.79758 -3.6651974 18.609492 -17.196923 -12.40816 -384.79758 0 802203 -384.79763 -384.79763 128.00437 13.700524 194.77319 175.53941 -384.79763 0 Loop time of 0.0374231 on 1 procs for 11 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.795606757 -384.797626704 -384.797626704 Force two-norm initial, final = 0.57029 0.318109 Force max component initial, final = 0.528241 0.234344 Final line search alpha, max atom move = 8.73624e-08 2.04729e-08 Iterations, force evaluations = 11 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028914 | 0.028914 | 0.028914 | 0.0 | 77.26 Neigh | 0.0042932 | 0.0042932 | 0.0042932 | 0.0 | 11.47 Comm | 0.0012264 | 0.0012264 | 0.0012264 | 0.0 | 3.28 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.06 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.08 Other | | 0.002936 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 802203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802203 -384.73359 -384.73359 323.57139 86.160411 149.62418 734.92957 -384.73359 0 802300 -384.73933 -384.73933 9.5163715 20.792177 22.443688 -14.686751 -384.73933 0 802339 -384.73943 -384.73943 3.485116 -1.540219 5.9073317 6.0882353 -384.73943 0 Loop time of 0.212963 on 1 procs for 136 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 = -384.733585395 -384.739432829 -384.739432829 Force two-norm initial, final = 0.926784 0.0113611 Force max component initial, final = 0.883861 0.00732038 Final line search alpha, max atom move = 6.10352e-05 4.468e-07 Iterations, force evaluations = 136 308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14411 | 0.14411 | 0.14411 | 0.0 | 67.67 Neigh | 0.045149 | 0.045149 | 0.045149 | 0.0 | 21.20 Comm | 0.0081692 | 0.0081692 | 0.0081692 | 0.0 | 3.84 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.08 Other | | 0.01535 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802339 -384.67003 -384.67003 220.91629 42.485079 -8.1987441 628.46253 -384.67003 0 802400 -384.67474 -384.67474 -21.471636 -33.080883 -3.2147381 -28.119286 -384.67474 0 802500 -384.67493 -384.67493 -1.136136 -2.0934777 -1.0757303 -0.23920018 -384.67493 0 802600 -384.67493 -384.67493 -0.24875979 0.43202402 -1.0747858 -0.10351762 -384.67493 0 802700 -384.67493 -384.67493 -0.050708808 1.6712729 -3.4332304 1.6098311 -384.67493 0 802800 -384.67493 -384.67493 0.24581039 0.23936951 0.1784586 0.31960305 -384.67493 0 802900 -384.67493 -384.67493 -0.015590944 -0.010383095 -0.01355464 -0.022835098 -384.67493 0 802935 -384.67493 -384.67493 -0.00045796263 0.0017344735 -0.004649586 0.0015412246 -384.67493 0 Loop time of 0.618487 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 = -384.670025728 -384.67493196 -384.67493196 Force two-norm initial, final = 0.785025 6.60891e-06 Force max component initial, final = 0.756148 5.59644e-06 Final line search alpha, max atom move = 1 5.59644e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50749 | 0.50749 | 0.50749 | 0.0 | 82.05 Neigh | 0.038956 | 0.038956 | 0.038956 | 0.0 | 6.30 Comm | 0.019527 | 0.019527 | 0.019527 | 0.0 | 3.16 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.09 Other | | 0.05183 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 89 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802935 -384.60419 -384.60419 226.7689 19.409526 8.6818672 652.21531 -384.60419 0 802983 -384.60842 -384.60842 97.852424 -1.4874821 298.34541 -3.3006563 -384.60842 0 Loop time of 0.094492 on 1 procs for 48 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.60419447 -384.608420354 -384.608420354 Force two-norm initial, final = 0.812646 0.361446 Force max component initial, final = 0.784986 0.359329 Final line search alpha, max atom move = 0.0139148 0.005 Iterations, force evaluations = 48 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079056 | 0.079056 | 0.079056 | 0.0 | 83.66 Neigh | 0.0042896 | 0.0042896 | 0.0042896 | 0.0 | 4.54 Comm | 0.0028162 | 0.0028162 | 0.0028162 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.11 Other | | 0.008224 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 11 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802983 -384.53739 -384.53739 328.61606 -1.8470026 321.998 665.69717 -384.53739 0 803000 -384.54374 -384.54374 -81.853355 -110.83857 -42.531984 -92.189512 -384.54374 0 803018 -384.54463 -384.54463 -147.96048 -232.3663 -112.97831 -98.536838 -384.54463 0 Loop time of 0.0677109 on 1 procs for 35 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.537394821 -384.54462834 -384.54462834 Force two-norm initial, final = 0.917692 0.334457 Force max component initial, final = 0.801384 0.279973 Final line search alpha, max atom move = 1.06365e-07 2.97794e-08 Iterations, force evaluations = 35 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046844 | 0.046844 | 0.046844 | 0.0 | 69.18 Neigh | 0.013283 | 0.013283 | 0.013283 | 0.0 | 19.62 Comm | 0.0025539 | 0.0025539 | 0.0025539 | 0.0 | 3.77 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.03 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.10 Other | | 0.00494 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 803018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803018 -384.47918 -384.47918 70.216296 -245.00522 -79.707382 535.36149 -384.47918 0 803100 -384.48647 -384.48647 22.998055 24.771996 11.4452 32.77697 -384.48647 0 803200 -384.48678 -384.48678 -1.3046879 0.53638666 -1.5280357 -2.9224147 -384.48678 0 803300 -384.48679 -384.48679 1.5372243 -1.0828621 -1.4242993 7.1188344 -384.48679 0 803400 -384.48679 -384.48679 0.00044617538 0.00043068017 3.5443712e-05 0.00087240226 -384.48679 0 803500 -384.48679 -384.48679 3.8774749e-07 -1.6437742e-08 6.8221636e-07 4.9746385e-07 -384.48679 0 803600 -384.48679 -384.48679 6.152929e-08 1.6381698e-07 -3.8999998e-08 5.977089e-08 -384.48679 0 803663 -384.48679 -384.48679 -4.7975506e-09 1.2623443e-08 -1.979162e-08 -7.2244744e-09 -384.48679 0 Loop time of 0.695608 on 1 procs for 645 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 = -384.479182746 -384.486794834 -384.486794834 Force two-norm initial, final = 0.747242 3.05796e-11 Force max component initial, final = 0.644926 2.38446e-11 Final line search alpha, max atom move = 1 2.38446e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56165 | 0.56165 | 0.56165 | 0.0 | 80.74 Neigh | 0.05355 | 0.05355 | 0.05355 | 0.0 | 7.70 Comm | 0.02193 | 0.02193 | 0.02193 | 0.0 | 3.15 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.10 Other | | 0.05767 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 119 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803663 -384.48684 -384.48684 -0.15537386 -0.058424694 0.040290031 -0.44798691 -384.48684 0 803700 -384.48684 -384.48684 -0.003111828 0.012611682 -0.0036350927 -0.018312073 -384.48684 0 803800 -384.48684 -384.48684 -6.8967164e-05 -6.1630939e-05 -7.2064015e-05 -7.3206539e-05 -384.48684 0 803900 -384.48684 -384.48684 -6.7827696e-07 1.1234059e-07 2.7186694e-07 -2.4190384e-06 -384.48684 0 803972 -384.48684 -384.48684 2.162606e-09 1.2860403e-09 1.4482563e-09 3.7535213e-09 -384.48684 0 Loop time of 0.303095 on 1 procs for 309 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.48683985 -384.486839852 -384.486839852 Force two-norm initial, final = 0.000563077 6.77235e-12 Force max component initial, final = 0.000539774 4.52257e-12 Final line search alpha, max atom move = 1 4.52257e-12 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26725 | 0.26725 | 0.26725 | 0.0 | 88.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082994 | 0.0082994 | 0.0082994 | 0.0 | 2.74 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Modify | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.10 Other | | 0.02717 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803972 -384.43085 -384.43085 193.13808 -17.75736 36.937419 560.23419 -384.43085 0 803999 -384.43428 -384.43428 64.327714 77.342708 46.022016 69.618418 -384.43428 0 Loop time of 0.0526321 on 1 procs for 27 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 = -384.43084981 -384.434281272 -384.434281272 Force two-norm initial, final = 0.69818 0.137864 Force max component initial, final = 0.675019 0.0932345 Final line search alpha, max atom move = 3.79687e-07 3.53999e-08 Iterations, force evaluations = 27 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037051 | 0.037051 | 0.037051 | 0.0 | 70.40 Neigh | 0.0097992 | 0.0097992 | 0.0097992 | 0.0 | 18.62 Comm | 0.0019276 | 0.0019276 | 0.0019276 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.08 Other | | 0.003814 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803999 -384.38496 -384.38496 237.66932 56.254762 84.600446 572.15275 -384.38496 0 804000 -384.38511 -384.38511 -163.39652 -256.35035 -237.06681 3.2275892 -384.38511 0 804064 -384.38882 -384.38882 106.04376 141.73238 161.89795 14.500959 -384.38882 0 Loop time of 0.116304 on 1 procs for 65 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 = -384.384959958 -384.388817418 -384.388817418 Force two-norm initial, final = 0.717714 0.263162 Force max component initial, final = 0.689552 0.195189 Final line search alpha, max atom move = 1.05769e-07 2.0645e-08 Iterations, force evaluations = 65 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075173 | 0.075173 | 0.075173 | 0.0 | 64.64 Neigh | 0.028451 | 0.028451 | 0.028451 | 0.0 | 24.46 Comm | 0.0044708 | 0.0044708 | 0.0044708 | 0.0 | 3.84 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.01 Modify | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.08 Other | | 0.008105 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 59 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804064 -384.34858 -384.34858 250.3388 116.95324 196.25316 437.81 -384.34858 0 804100 -384.35133 -384.35133 16.150992 -14.998832 111.71721 -48.265405 -384.35133 0 804200 -384.35176 -384.35176 1.7015597 -3.1328428 11.178485 -2.9409632 -384.35176 0 804300 -384.35177 -384.35177 -0.12448947 0.0084136599 -0.03742238 -0.34445969 -384.35177 0 804400 -384.35177 -384.35177 -0.15432103 -0.038509998 -0.24947067 -0.17498243 -384.35177 0 804479 -384.35177 -384.35177 0.033355525 0.045171532 0.045159325 0.0097357188 -384.35177 0 Loop time of 0.444518 on 1 procs for 415 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.348579119 -384.351769738 -384.351769738 Force two-norm initial, final = 0.614295 7.89571e-05 Force max component initial, final = 0.527781 5.44783e-05 Final line search alpha, max atom move = 1 5.44783e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3424 | 0.3424 | 0.3424 | 0.0 | 77.03 Neigh | 0.052724 | 0.052724 | 0.052724 | 0.0 | 11.86 Comm | 0.014749 | 0.014749 | 0.014749 | 0.0 | 3.32 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.08 Other | | 0.03421 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 126 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804479 -384.32038 -384.32038 115.39911 -18.998894 29.498021 335.6982 -384.32038 0 804500 -384.32158 -384.32158 -8.8291785 1.112609 -14.332856 -13.267289 -384.32158 0 804600 -384.32173 -384.32173 18.316934 -7.1190252 41.198973 20.870854 -384.32173 0 804700 -384.32173 -384.32173 0.48035696 0.30682434 0.77085253 0.36339402 -384.32173 0 804800 -384.32173 -384.32173 0.32823623 -0.53406742 0.82138626 0.69738986 -384.32173 0 804900 -384.32174 -384.32174 -0.012275913 -0.03731202 0.086330732 -0.085846453 -384.32174 0 805000 -384.32174 -384.32174 -0.00025108048 0.00024149298 0.00039364216 -0.0013883766 -384.32174 0 805100 -384.32174 -384.32174 -0.00051360229 -9.1100387e-05 -0.00010500609 -0.0013447004 -384.32174 0 805200 -384.32174 -384.32174 -5.5283551e-05 -5.3897731e-05 -7.4018946e-05 -3.7933975e-05 -384.32174 0 805264 -384.32174 -384.32174 3.0343227e-08 3.9407352e-08 1.6946365e-08 3.4675965e-08 -384.32174 0 Loop time of 0.785632 on 1 procs for 785 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.320380481 -384.321735029 -384.321735029 Force two-norm initial, final = 0.418923 6.9695e-11 Force max component initial, final = 0.404859 4.75411e-11 Final line search alpha, max atom move = 1 4.75411e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66528 | 0.66528 | 0.66528 | 0.0 | 84.68 Neigh | 0.030337 | 0.030337 | 0.030337 | 0.0 | 3.86 Comm | 0.023191 | 0.023191 | 0.023191 | 0.0 | 2.95 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.09 Other | | 0.06597 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805264 -384.29833 -384.29833 87.403476 -13.893385 23.350079 252.75373 -384.29833 0 805300 -384.29906 -384.29906 15.383812 37.9025 1.4308189 6.8181183 -384.29906 0 805400 -384.29911 -384.29911 -0.091404664 0.15556147 -0.34856802 -0.081207442 -384.29911 0 805500 -384.29911 -384.29911 0.27386878 0.53189183 0.21928846 0.070426049 -384.29911 0 805600 -384.29911 -384.29911 0.061394351 0.066107612 0.040183412 0.07789203 -384.29911 0 805700 -384.29911 -384.29911 -0.00029932509 0.0033716127 -0.0019075082 -0.0023620797 -384.29911 0 805800 -384.29911 -384.29911 -2.6195388e-05 0.00014817074 -0.00015123577 -7.5521135e-05 -384.29911 0 805900 -384.29911 -384.29911 -1.2794503e-06 -6.5986869e-07 -1.8053362e-06 -1.3731461e-06 -384.29911 0 806000 -384.29911 -384.29911 -1.2764286e-08 4.1148791e-08 -8.3698794e-08 4.2571444e-09 -384.29911 0 806100 -384.29911 -384.29911 -1.5065392e-09 -2.6111537e-09 -1.1365686e-09 -7.7189523e-10 -384.29911 0 806131 -384.29911 -384.29911 1.3758108e-09 9.1463827e-10 1.1170168e-09 2.0957774e-09 -384.29911 0 Loop time of 0.895396 on 1 procs for 867 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.2983347 -384.299110633 -384.299110633 Force two-norm initial, final = 0.315459 3.18557e-12 Force max component initial, final = 0.304896 2.52802e-12 Final line search alpha, max atom move = 1 2.52802e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76656 | 0.76656 | 0.76656 | 0.0 | 85.61 Neigh | 0.024137 | 0.024137 | 0.024137 | 0.0 | 2.70 Comm | 0.025908 | 0.025908 | 0.025908 | 0.0 | 2.89 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.09 Other | | 0.07777 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806131 -384.28394 -384.28394 57.28683 -9.398464 14.35509 166.90387 -384.28394 0 806133 -384.28395 -384.28395 -59.618437 -87.656929 -74.492893 -16.705491 -384.28395 0 Loop time of 0.0183311 on 1 procs for 2 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.283937752 -384.283953042 -384.283953042 Force two-norm initial, final = 0.208339 0.148595 Force max component initial, final = 0.201371 0.105776 Final line search alpha, max atom move = 3.40394e-07 3.60056e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014842 | 0.014842 | 0.014842 | 0.0 | 80.97 Neigh | 0.0015714 | 0.0015714 | 0.0015714 | 0.0 | 8.57 Comm | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.05 Other | | 0.001331 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806133 -384.27679 -384.27679 -32.852041 -94.842217 -69.257308 65.5434 -384.27679 0 806137 -384.27686 -384.27686 43.268745 177.77554 92.734856 -140.70416 -384.27686 0 Loop time of 0.0221908 on 1 procs for 4 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.276785286 -384.276855532 -384.276855532 Force two-norm initial, final = 0.178833 0.302553 Force max component initial, final = 0.114446 0.214575 Final line search alpha, max atom move = 7.30805e-08 1.56812e-08 Iterations, force evaluations = 4 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018239 | 0.018239 | 0.018239 | 0.0 | 82.19 Neigh | 0.0015881 | 0.0015881 | 0.0015881 | 0.0 | 7.16 Comm | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.07 Other | | 0.001645 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 806137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806137 -384.2765 -384.2765 44.572659 178.79219 91.721619 -136.79584 -384.2765 0 806200 -384.27722 -384.27722 -0.98680141 2.5018984 -3.7852163 -1.6770863 -384.27722 0 806300 -384.27724 -384.27724 -0.41857925 0.5688606 0.23176539 -2.0563637 -384.27724 0 806400 -384.27724 -384.27724 0.14243275 0.49484977 0.016323013 -0.083874536 -384.27724 0 806500 -384.27724 -384.27724 0.062481524 -0.9436515 0.83793604 0.29316003 -384.27724 0 806600 -384.27724 -384.27724 -0.0025769144 -0.0069362053 -0.00065294419 -0.00014159365 -384.27724 0 806700 -384.27724 -384.27724 -0.00057971576 -0.0017857055 0.00064203687 -0.00059547867 -384.27724 0 806800 -384.27724 -384.27724 -0.00049225499 -0.0011690964 -8.9951251e-05 -0.00021771733 -384.27724 0 806900 -384.27724 -384.27724 -8.670932e-09 -6.2063532e-07 -1.0877931e-06 1.6824157e-06 -384.27724 0 806980 -384.27724 -384.27724 8.9405626e-11 1.6409781e-09 -3.1385236e-09 1.7657624e-09 -384.27724 0 Loop time of 0.822863 on 1 procs for 843 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.276501992 -384.277242226 -384.277242226 Force two-norm initial, final = 0.300908 7.03277e-12 Force max component initial, final = 0.215728 3.78686e-12 Final line search alpha, max atom move = 1 3.78686e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.702 | 0.702 | 0.702 | 0.0 | 85.31 Neigh | 0.027802 | 0.027802 | 0.027802 | 0.0 | 3.38 Comm | 0.023882 | 0.023882 | 0.023882 | 0.0 | 2.90 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.09 Other | | 0.06825 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806980 -384.2836 -384.2836 -24.275133 7.3890179 -7.4511997 -72.763217 -384.2836 0 807000 -384.28367 -384.28367 -4.661844 0.80619399 -9.9675084 -4.8242175 -384.28367 0 807100 -384.28368 -384.28368 0.18312978 -0.08062302 0.35537029 0.27464207 -384.28368 0 807200 -384.28368 -384.28368 0.19104164 0.33205436 0.042809704 0.19826087 -384.28368 0 807300 -384.28368 -384.28368 0.067844569 0.10781248 0.045866647 0.049854579 -384.28368 0 807400 -384.28368 -384.28368 0.11803334 0.14693836 0.15096626 0.056195413 -384.28368 0 807500 -384.28368 -384.28368 0.00054969666 -0.00016769297 0.00073615852 0.0010806244 -384.28368 0 807600 -384.28368 -384.28368 -0.00023339664 -0.00025220099 -0.00040548495 -4.2503962e-05 -384.28368 0 807700 -384.28368 -384.28368 -9.9159406e-08 1.958586e-05 1.8140625e-06 -2.16974e-05 -384.28368 0 807800 -384.28368 -384.28368 6.1364327e-09 8.1787738e-09 9.3597507e-09 8.7077355e-10 -384.28368 0 807828 -384.28368 -384.28368 1.8692605e-10 1.9015577e-09 6.8069101e-09 -8.1476897e-09 -384.28368 0 Loop time of 0.836881 on 1 procs for 848 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 = -384.28360206 -384.28368033 -384.28368033 Force two-norm initial, final = 0.0916038 1.59759e-11 Force max component initial, final = 0.0878052 9.83214e-12 Final line search alpha, max atom move = 1 9.83214e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73076 | 0.73076 | 0.73076 | 0.0 | 87.32 Neigh | 0.010061 | 0.010061 | 0.010061 | 0.0 | 1.20 Comm | 0.0234 | 0.0234 | 0.0234 | 0.0 | 2.80 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.09 Other | | 0.0717 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 807828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807828 -384.29788 -384.29788 -54.339123 8.2288368 -15.198191 -156.04801 -384.29788 0 807900 -384.29818 -384.29818 1.815189 -1.9761508 1.6313307 5.7903871 -384.29818 0 808000 -384.29819 -384.29819 1.4771392 1.7020385 1.7150565 1.0143228 -384.29819 0 808100 -384.29819 -384.29819 -0.48968788 -0.42211856 -0.21639388 -0.83055119 -384.29819 0 808200 -384.29819 -384.29819 -0.14079894 -0.49651813 -0.4448035 0.51892479 -384.29819 0 808300 -384.29819 -384.29819 0.051386439 0.051690002 0.047516367 0.054952948 -384.29819 0 808400 -384.29819 -384.29819 -3.9258113e-07 3.6130854e-06 6.229806e-06 -1.1020635e-05 -384.29819 0 808500 -384.29819 -384.29819 -4.2307786e-07 -9.1703733e-06 1.2664624e-06 6.6346774e-06 -384.29819 0 808600 -384.29819 -384.29819 7.597414e-08 6.801428e-08 1.0221625e-07 5.7691892e-08 -384.29819 0 808664 -384.29819 -384.29819 -7.4350479e-09 -2.9006281e-09 -6.6993576e-10 -1.873458e-08 -384.29819 0 Loop time of 0.895344 on 1 procs for 836 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 = -384.297876495 -384.298192953 -384.298192953 Force two-norm initial, final = 0.194801 2.35275e-11 Force max component initial, final = 0.188297 2.26069e-11 Final line search alpha, max atom move = 1 2.26069e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77249 | 0.77249 | 0.77249 | 0.0 | 86.28 Neigh | 0.017763 | 0.017763 | 0.017763 | 0.0 | 1.98 Comm | 0.02445 | 0.02445 | 0.02445 | 0.0 | 2.73 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.09 Other | | 0.07965 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 808664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808664 -384.31945 -384.31945 -80.823823 11.83717 -22.107097 -232.20154 -384.31945 0 808700 -384.32011 -384.32011 -4.7264601 2.391734 -2.7092889 -13.861825 -384.32011 0 808800 -384.32015 -384.32015 2.7672358 4.2889609 2.5811838 1.4315628 -384.32015 0 808900 -384.32015 -384.32015 0.15175349 0.074596588 0.42709773 -0.046433865 -384.32015 0 809000 -384.32015 -384.32015 0.71439563 0.70971221 1.1691777 0.26429701 -384.32015 0 809100 -384.32015 -384.32015 0.056149531 0.029344077 0.0099691661 0.12913535 -384.32015 0 809200 -384.32015 -384.32015 0.00090103177 0.0026130158 0.0050962562 -0.0050061767 -384.32015 0 809300 -384.32015 -384.32015 0.00020987178 0.00028606759 0.0001096556 0.00023389215 -384.32015 0 809342 -384.32015 -384.32015 0.0001426441 0.00021467462 0.00025685428 -4.3596606e-05 -384.32015 0 Loop time of 0.700716 on 1 procs for 678 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 = -384.319445752 -384.320150258 -384.320150258 Force two-norm initial, final = 0.289758 4.08587e-07 Force max component initial, final = 0.280156 3.09852e-07 Final line search alpha, max atom move = 1 3.09852e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58605 | 0.58605 | 0.58605 | 0.0 | 83.64 Neigh | 0.03472 | 0.03472 | 0.03472 | 0.0 | 4.95 Comm | 0.020893 | 0.020893 | 0.020893 | 0.0 | 2.98 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.09 Other | | 0.05828 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809342 -384.34826 -384.34826 -105.77157 15.871731 -27.812191 -305.37424 -384.34826 0 809400 -384.34945 -384.34945 -7.1339005 18.967765 -20.726306 -19.64316 -384.34945 0 809500 -384.3495 -384.3495 0.57217025 1.2864202 0.47481603 -0.044725504 -384.3495 0 809600 -384.3495 -384.3495 0.76687432 0.6819342 2.012547 -0.39385821 -384.3495 0 809700 -384.3495 -384.3495 0.3647726 -0.13022344 0.7519065 0.47263474 -384.3495 0 809800 -384.3495 -384.3495 -0.00062980864 -0.024645011 -0.0049354958 0.027691081 -384.3495 0 809900 -384.3495 -384.3495 -0.021283384 -0.019907732 -0.024725828 -0.019216592 -384.3495 0 810000 -384.3495 -384.3495 0.0039680347 0.0079192927 0.0052325238 -0.0012477124 -384.3495 0 810100 -384.3495 -384.3495 0.00016292104 0.00012960313 0.0001779663 0.00018119369 -384.3495 0 810200 -384.3495 -384.3495 1.6575255e-06 1.8515208e-06 8.1842444e-07 2.3026314e-06 -384.3495 0 810300 -384.3495 -384.3495 3.9528903e-08 5.738101e-08 3.3362363e-08 2.7843335e-08 -384.3495 0 810330 -384.3495 -384.3495 -1.0536479e-09 3.9150283e-10 -2.2584621e-09 -1.2939846e-09 -384.3495 0 Loop time of 1.00215 on 1 procs for 988 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.348263144 -384.349496191 -384.349496191 Force two-norm initial, final = 0.380983 6.12716e-12 Force max component initial, final = 0.368377 2.72387e-12 Final line search alpha, max atom move = 1 2.72387e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85612 | 0.85612 | 0.85612 | 0.0 | 85.43 Neigh | 0.029526 | 0.029526 | 0.029526 | 0.0 | 2.95 Comm | 0.029051 | 0.029051 | 0.029051 | 0.0 | 2.90 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.09 Other | | 0.08634 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810330 -384.3843 -384.3843 -129.03709 19.570939 -32.083574 -374.59863 -384.3843 0 810400 -384.38613 -384.38613 4.7261502 29.555039 4.5567969 -19.933386 -384.38613 0 810500 -384.38618 -384.38618 -16.490984 -21.204617 -17.061524 -11.206811 -384.38618 0 810600 -384.38618 -384.38618 0.5395392 0.91934462 0.013987694 0.68528528 -384.38618 0 810700 -384.38618 -384.38618 0.046676523 -0.20903364 -0.22582779 0.574891 -384.38618 0 810800 -384.38618 -384.38618 0.0092066427 0.048048145 -0.01119219 -0.0092360268 -384.38618 0 810900 -384.38618 -384.38618 0.0013255965 -0.003867102 -0.0027125575 0.010556449 -384.38618 0 811000 -384.38618 -384.38618 -0.00025671354 -0.0005347406 -0.00016108862 -7.431139e-05 -384.38618 0 811100 -384.38618 -384.38618 1.6551063e-07 1.6044077e-07 1.6781574e-07 1.6827539e-07 -384.38618 0 811172 -384.38618 -384.38618 -7.9940651e-09 -3.5759314e-08 -3.3183319e-09 1.5095451e-08 -384.38618 0 Loop time of 0.867715 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.384297873 -384.386180757 -384.386180757 Force two-norm initial, final = 0.467235 4.75402e-11 Force max component initial, final = 0.451782 4.31106e-11 Final line search alpha, max atom move = 1 4.31106e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73102 | 0.73102 | 0.73102 | 0.0 | 84.25 Neigh | 0.037408 | 0.037408 | 0.037408 | 0.0 | 4.31 Comm | 0.025482 | 0.025482 | 0.025482 | 0.0 | 2.94 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.09 Other | | 0.07285 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811172 -384.42829 -384.42829 -153.69498 14.894722 -36.238635 -439.74101 -384.42829 0 811200 -384.43067 -384.43067 -53.972279 -61.291235 -41.998724 -58.626877 -384.43067 0 811300 -384.43092 -384.43092 -0.6366232 -3.5320631 3.5519334 -1.9297399 -384.43092 0 811400 -384.43092 -384.43092 0.022695284 -0.81140347 0.66999668 0.20949264 -384.43092 0 811500 -384.43092 -384.43092 0.012579014 -0.15224088 0.067022081 0.12295584 -384.43092 0 811600 -384.43092 -384.43092 -0.0037166724 -0.022074425 -0.014577617 0.025502024 -384.43092 0 811700 -384.43092 -384.43092 -3.8179249e-06 -0.00019117654 4.1893182e-05 0.00013782958 -384.43092 0 811718 -384.43092 -384.43092 0.0014525792 0.0012576577 0.002751425 0.00034865497 -384.43092 0 Loop time of 0.548928 on 1 procs for 546 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.428287176 -384.430923719 -384.430923719 Force two-norm initial, final = 0.548105 3.7782e-06 Force max component initial, final = 0.530203 3.3165e-06 Final line search alpha, max atom move = 1 3.3165e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4572 | 0.4572 | 0.4572 | 0.0 | 83.29 Neigh | 0.029644 | 0.029644 | 0.029644 | 0.0 | 5.40 Comm | 0.01655 | 0.01655 | 0.01655 | 0.0 | 3.01 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.09 Other | | 0.04491 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811718 -384.47941 -384.47941 -173.50997 12.214004 -36.761445 -495.98248 -384.47941 0 811800 -384.48276 -384.48276 -4.9682307 -6.6550589 -11.380225 3.130592 -384.48276 0 811900 -384.48282 -384.48282 -0.82847829 -0.7916928 -1.0106327 -0.68310933 -384.48282 0 812000 -384.48282 -384.48282 -0.1338686 -0.30960585 0.07418899 -0.16618895 -384.48282 0 812100 -384.48282 -384.48282 -0.0011792991 0.020042004 0.024544086 -0.048123987 -384.48282 0 812200 -384.48282 -384.48282 -2.2445944e-05 0.00050056034 -0.0014639377 0.00089603955 -384.48282 0 812300 -384.48282 -384.48282 0.00011145211 0.00012994892 9.762092e-05 0.00010678649 -384.48282 0 812400 -384.48282 -384.48282 -1.1217806e-08 7.2192736e-07 -3.1541113e-07 -4.4016965e-07 -384.48282 0 812500 -384.48282 -384.48282 -3.7265227e-09 -1.0912378e-07 1.3696977e-07 -3.902556e-08 -384.48282 0 812518 -384.48282 -384.48282 4.9754387e-10 6.3696749e-09 7.4397825e-09 -1.2316826e-08 -384.48282 0 Loop time of 0.809976 on 1 procs for 800 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 = -384.479409648 -384.482819809 -384.482819809 Force two-norm initial, final = 0.617894 2.31177e-11 Force max component initial, final = 0.597825 1.48479e-11 Final line search alpha, max atom move = 1 1.48479e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6792 | 0.6792 | 0.6792 | 0.0 | 83.85 Neigh | 0.038678 | 0.038678 | 0.038678 | 0.0 | 4.78 Comm | 0.024057 | 0.024057 | 0.024057 | 0.0 | 2.97 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.10 Other | | 0.06707 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19483 ave 19483 max 19483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19483 Ave neighs/atom = 167.957 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812518 -384.53693 -384.53693 -189.42097 6.264668 -33.925587 -540.602 -384.53693 0 812600 -384.541 -384.541 -2.0015818 -0.62317417 -3.0544415 -2.3271297 -384.541 0 812700 -384.54105 -384.54105 2.5529367 3.7017109 3.0382961 0.91880317 -384.54105 0 812800 -384.54105 -384.54105 4.8686885 3.369032 7.1896272 4.0474064 -384.54105 0 812900 -384.54105 -384.54105 -0.0043124456 -0.060123647 -0.12882913 0.17601544 -384.54105 0 813000 -384.54105 -384.54105 0.003105558 -0.00763618 0.0073044323 0.0096484217 -384.54105 0 813100 -384.54105 -384.54105 0.0021727694 0.0018257003 0.0022576063 0.0024350017 -384.54105 0 813200 -384.54105 -384.54105 6.6895611e-05 3.6281797e-05 0.00012492499 3.948005e-05 -384.54105 0 813300 -384.54105 -384.54105 2.1054917e-09 -6.6828376e-09 6.7543908e-09 6.244922e-09 -384.54105 0 813357 -384.54105 -384.54105 -2.2511318e-09 -2.7073656e-09 -2.725134e-09 -1.3208958e-09 -384.54105 0 Loop time of 0.84919 on 1 procs for 839 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.536932621 -384.541054363 -384.541054363 Force two-norm initial, final = 0.673139 5.63661e-12 Force max component initial, final = 0.651381 3.28245e-12 Final line search alpha, max atom move = 1 3.28245e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70834 | 0.70834 | 0.70834 | 0.0 | 83.41 Neigh | 0.045411 | 0.045411 | 0.045411 | 0.0 | 5.35 Comm | 0.02526 | 0.02526 | 0.02526 | 0.0 | 2.97 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.09 Other | | 0.06928 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813357 -384.59949 -384.59949 -199.77256 -3.8422608 -26.651684 -568.82374 -384.59949 0 813400 -384.60392 -384.60392 58.430695 65.928904 55.373535 53.989646 -384.60392 0 813500 -384.60413 -384.60413 -1.3235723 -2.1852469 -2.4100413 0.62457126 -384.60413 0 813600 -384.60413 -384.60413 1.5129125 1.9013938 0.60133394 2.0360097 -384.60413 0 813700 -384.60413 -384.60413 -0.00031534852 -0.00061465253 0.00050779856 -0.00083919158 -384.60413 0 813800 -384.60413 -384.60413 3.9902635e-06 3.8136016e-06 4.0663164e-06 4.0908725e-06 -384.60413 0 813858 -384.60413 -384.60413 5.9002388e-08 -1.6234697e-07 1.6543455e-07 1.7391958e-07 -384.60413 0 Loop time of 0.556646 on 1 procs for 501 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.599489914 -384.604133707 -384.604133707 Force two-norm initial, final = 0.70805 3.51289e-10 Force max component initial, final = 0.685135 2.09526e-10 Final line search alpha, max atom move = 1 2.09526e-10 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44647 | 0.44647 | 0.44647 | 0.0 | 80.21 Neigh | 0.047399 | 0.047399 | 0.047399 | 0.0 | 8.52 Comm | 0.017505 | 0.017505 | 0.017505 | 0.0 | 3.14 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.09 Other | | 0.04471 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813858 -384.66484 -384.66484 -202.54311 -18.899172 -13.80512 -574.92504 -384.66484 0 813900 -384.66944 -384.66944 -52.151447 -46.737911 -53.140571 -56.57586 -384.66944 0 814000 -384.66966 -384.66966 -3.3733533 0.77355137 -4.4707194 -6.4228918 -384.66966 0 814100 -384.66967 -384.66967 0.70436395 0.76718862 1.5599421 -0.2140389 -384.66967 0 814200 -384.66967 -384.66967 0.0077688785 0.17929031 -0.41518501 0.25920134 -384.66967 0 814300 -384.66967 -384.66967 -0.085071499 0.028875374 -0.15706434 -0.12702553 -384.66967 0 814400 -384.66967 -384.66967 0.001967225 0.001982799 0.0018104352 0.002108441 -384.66967 0 814500 -384.66967 -384.66967 1.2735881e-06 5.586984e-07 7.9054792e-07 2.471518e-06 -384.66967 0 814600 -384.66967 -384.66967 -1.5749563e-07 -8.6249078e-08 -2.0024662e-07 -1.8599118e-07 -384.66967 0 814684 -384.66967 -384.66967 -3.1606801e-09 -6.8393848e-10 -3.6806892e-09 -5.1174125e-09 -384.66967 0 Loop time of 0.845224 on 1 procs for 826 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 = -384.664840765 -384.669666403 -384.669666403 Force two-norm initial, final = 0.715895 1.50245e-11 Force max component initial, final = 0.692227 6.16301e-12 Final line search alpha, max atom move = 1 6.16301e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7002 | 0.7002 | 0.7002 | 0.0 | 82.84 Neigh | 0.04913 | 0.04913 | 0.04913 | 0.0 | 5.81 Comm | 0.025836 | 0.025836 | 0.025836 | 0.0 | 3.06 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.09 Other | | 0.06911 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19499 ave 19499 max 19499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19499 Ave neighs/atom = 168.095 Neighbor list builds = 102 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814684 -384.72971 -384.72971 -195.57139 -39.263221 5.5486018 -552.99955 -384.72971 0 814700 -384.73367 -384.73367 -69.514371 -134.35284 -148.20796 74.017684 -384.73367 0 814800 -384.73424 -384.73424 20.129305 30.366144 18.508963 11.512808 -384.73424 0 814900 -384.73424 -384.73424 0.35882121 0.23227111 0.34027844 0.50391408 -384.73424 0 815000 -384.73425 -384.73425 -0.00013016441 0.0015009646 -0.011330645 0.0094391876 -384.73425 0 815100 -384.73425 -384.73425 0.004773182 0.0041593704 0.0066268944 0.0035332811 -384.73425 0 815200 -384.73425 -384.73425 -5.2666994e-06 -1.5771666e-05 -8.0755867e-06 8.0471545e-06 -384.73425 0 815300 -384.73425 -384.73425 1.3777343e-09 -3.0781962e-09 6.7560475e-09 4.5535164e-10 -384.73425 0 815335 -384.73425 -384.73425 -1.2295964e-09 -9.6343849e-10 -5.510357e-10 -2.174315e-09 -384.73425 0 Loop time of 0.653674 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 = -384.72970946 -384.734245254 -384.734245254 Force two-norm initial, final = 0.6902 5.59016e-12 Force max component initial, final = 0.665589 2.61769e-12 Final line search alpha, max atom move = 1 2.61769e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54255 | 0.54255 | 0.54255 | 0.0 | 83.00 Neigh | 0.037065 | 0.037065 | 0.037065 | 0.0 | 5.67 Comm | 0.019627 | 0.019627 | 0.019627 | 0.0 | 3.00 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.09 Other | | 0.05372 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815335 -384.79004 -384.79004 -177.83937 -64.523583 31.497024 -500.49156 -384.79004 0 815400 -384.79406 -384.79406 3.1544528 5.781092 2.0392378 1.6430286 -384.79406 0 815500 -384.79414 -384.79414 -0.26086859 0.66946039 0.57576701 -2.0278332 -384.79414 0 815600 -384.79414 -384.79414 -0.07559812 -0.065594707 -0.07307418 -0.088125474 -384.79414 0 815668 -384.79414 -384.79414 0.031584516 0.020769837 0.031610736 0.042372976 -384.79414 0 Loop time of 0.367185 on 1 procs for 333 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 = -384.790037432 -384.794141875 -384.794141875 Force two-norm initial, final = 0.629481 6.8825e-05 Force max component initial, final = 0.602194 5.09969e-05 Final line search alpha, max atom move = 1 5.09969e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29346 | 0.29346 | 0.29346 | 0.0 | 79.92 Neigh | 0.031539 | 0.031539 | 0.031539 | 0.0 | 8.59 Comm | 0.012044 | 0.012044 | 0.012044 | 0.0 | 3.28 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.09 Other | | 0.02977 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815668 -384.84183 -384.84183 -149.44551 -97.086444 63.163536 -414.41362 -384.84183 0 815700 -384.84457 -384.84457 -65.209354 -128.95806 -37.4231 -29.246905 -384.84457 0 815800 -384.84478 -384.84478 -0.58753419 -6.382636 5.4999604 -0.87992699 -384.84478 0 815900 -384.84478 -384.84478 -0.60518056 -0.070198315 -1.0054762 -0.73986716 -384.84478 0 816000 -384.84478 -384.84478 0.54063867 0.42352122 0.70797477 0.49042002 -384.84478 0 816100 -384.84478 -384.84478 0.027636214 -0.064452071 0.12068667 0.026674044 -384.84478 0 816200 -384.84478 -384.84478 0.0023534624 0.028464269 -0.0052606396 -0.016143242 -384.84478 0 816260 -384.84478 -384.84478 0.00016514036 0.000806276 -0.00054830317 0.00023744826 -384.84478 0 Loop time of 0.603212 on 1 procs for 592 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.841827988 -384.844781963 -384.844781963 Force two-norm initial, final = 0.535122 1.64734e-06 Force max component initial, final = 0.498484 9.69592e-07 Final line search alpha, max atom move = 1 9.69592e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50275 | 0.50275 | 0.50275 | 0.0 | 83.35 Neigh | 0.032726 | 0.032726 | 0.032726 | 0.0 | 5.43 Comm | 0.017913 | 0.017913 | 0.017913 | 0.0 | 2.97 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.09 Other | | 0.04917 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 69 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816260 -384.88009 -384.88009 -109.0982 -126.19617 97.78064 -298.87907 -384.88009 0 816300 -384.8814 -384.8814 -42.697048 -7.944865 -50.765189 -69.38109 -384.8814 0 816400 -384.88147 -384.88147 0.38981953 -12.334717 0.12067946 13.383496 -384.88147 0 816500 -384.88148 -384.88148 -1.0092143 -0.69368415 -1.5933846 -0.74057422 -384.88148 0 816600 -384.88148 -384.88148 -0.042388891 0.12974089 0.19120195 -0.4481095 -384.88148 0 816700 -384.88148 -384.88148 0.0036849704 -0.013773391 0.032583574 -0.0077552724 -384.88148 0 816800 -384.88148 -384.88148 0.0022588204 0.0013094531 0.0020360433 0.003430965 -384.88148 0 816900 -384.88148 -384.88148 0.0012182321 0.0011062197 0.0014763051 0.0010721716 -384.88148 0 817000 -384.88148 -384.88148 -2.3397726e-08 2.3968966e-06 -2.0852951e-06 -3.8179471e-07 -384.88148 0 817073 -384.88148 -384.88148 7.2119533e-09 1.7444657e-08 -2.8909929e-09 7.0821961e-09 -384.88148 0 Loop time of 0.819402 on 1 procs for 813 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.880089774 -384.881480241 -384.881480241 Force two-norm initial, final = 0.419555 2.37527e-11 Force max component initial, final = 0.359431 2.09776e-11 Final line search alpha, max atom move = 1 2.09776e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69614 | 0.69614 | 0.69614 | 0.0 | 84.96 Neigh | 0.028992 | 0.028992 | 0.028992 | 0.0 | 3.54 Comm | 0.02376 | 0.02376 | 0.02376 | 0.0 | 2.90 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.10 Other | | 0.06957 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817073 -384.90164 -384.90164 -61.508632 -145.82532 130.55559 -169.25616 -384.90164 0 817100 -384.90209 -384.90209 45.354414 41.16559 43.022897 51.874756 -384.90209 0 817200 -384.90213 -384.90213 -0.89671253 -0.30600608 -1.9607303 -0.42340125 -384.90213 0 817300 -384.90213 -384.90213 -0.48815077 -0.36450903 -0.37665996 -0.72328333 -384.90213 0 817400 -384.90213 -384.90213 -0.22155548 -0.37355519 0.26979627 -0.56090752 -384.90213 0 817500 -384.90213 -384.90213 2.6137939e-05 -0.00038623732 0.0022070208 -0.0017423697 -384.90213 0 817600 -384.90213 -384.90213 -4.0807532e-05 0.00044227254 -0.00091787502 0.00035317989 -384.90213 0 817700 -384.90213 -384.90213 -2.4959164e-05 -2.3950855e-06 -5.6883913e-05 -1.5598493e-05 -384.90213 0 817800 -384.90213 -384.90213 3.954141e-08 1.18731e-07 1.531597e-07 -1.5326647e-07 -384.90213 0 817863 -384.90213 -384.90213 -2.0897644e-09 -2.048423e-09 -2.8557454e-09 -1.3651247e-09 -384.90213 0 Loop time of 0.775131 on 1 procs for 790 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.901640068 -384.902133381 -384.902133381 Force two-norm initial, final = 0.316492 6.06474e-12 Force max component initial, final = 0.203516 3.43243e-12 Final line search alpha, max atom move = 1 3.43243e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67037 | 0.67037 | 0.67037 | 0.0 | 86.48 Neigh | 0.016147 | 0.016147 | 0.016147 | 0.0 | 2.08 Comm | 0.021897 | 0.021897 | 0.021897 | 0.0 | 2.82 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.11 Other | | 0.06574 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 817863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817863 -384.90729 -384.90729 -15.628149 -160.09849 156.12018 -42.906131 -384.90729 0 817900 -384.90739 -384.90739 0.61086996 0.69207049 -1.636616 2.7771553 -384.90739 0 818000 -384.9074 -384.9074 0.15922295 -0.06012727 0.25578131 0.2820148 -384.9074 0 818100 -384.9074 -384.9074 0.55308068 0.64559569 1.0114084 0.0022379589 -384.9074 0 818200 -384.9074 -384.9074 0.085388278 0.17629822 -0.10111863 0.18098524 -384.9074 0 818300 -384.9074 -384.9074 -0.0016156731 -0.0029469343 -0.0026044595 0.00070437431 -384.9074 0 818400 -384.9074 -384.9074 -1.2699501e-05 3.1191329e-05 -0.00030429904 0.00023500921 -384.9074 0 818500 -384.9074 -384.9074 -8.9663294e-07 3.8229192e-06 -6.0597117e-06 -4.531063e-07 -384.9074 0 818545 -384.9074 -384.9074 1.3233137e-07 2.7531242e-07 8.3700881e-08 3.798081e-08 -384.9074 0 Loop time of 0.664481 on 1 procs for 682 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 = -384.907293192 -384.907396896 -384.907396896 Force two-norm initial, final = 0.27438 4.04085e-10 Force max component initial, final = 0.192489 3.31104e-10 Final line search alpha, max atom move = 1 3.31104e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5798 | 0.5798 | 0.5798 | 0.0 | 87.26 Neigh | 0.0087063 | 0.0087063 | 0.0087063 | 0.0 | 1.31 Comm | 0.018368 | 0.018368 | 0.018368 | 0.0 | 2.76 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.10 Other | | 0.0568 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 818545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818545 -384.89969 -384.89969 23.597962 -163.63952 170.62669 63.806718 -384.89969 0 818600 -384.89982 -384.89982 0.40656657 0.066775751 0.71352807 0.43939588 -384.89982 0 818700 -384.89983 -384.89983 -0.44963567 -0.10175097 -0.64638668 -0.60076936 -384.89983 0 818800 -384.89983 -384.89983 -0.26943603 -0.45114426 -0.067937603 -0.28922623 -384.89983 0 818900 -384.89983 -384.89983 -0.01157141 -0.031461798 0.010609189 -0.013861621 -384.89983 0 819000 -384.89983 -384.89983 0.00022460686 0.0075106671 -0.0027880232 -0.0040488234 -384.89983 0 819100 -384.89983 -384.89983 0.00035937186 0.0004004971 0.0007079754 -3.0356921e-05 -384.89983 0 819200 -384.89983 -384.89983 -5.0122181e-06 -9.811944e-06 -9.5441099e-07 -4.2702994e-06 -384.89983 0 819300 -384.89983 -384.89983 1.7186267e-07 1.8516039e-07 1.6507881e-07 1.653488e-07 -384.89983 0 819341 -384.89983 -384.89983 9.4388395e-09 1.249277e-08 6.5974484e-09 9.2263003e-09 -384.89983 0 Loop time of 0.733788 on 1 procs for 796 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.89969365 -384.899827156 -384.899827156 Force two-norm initial, final = 0.295324 2.9599e-11 Force max component initial, final = 0.205142 1.50255e-11 Final line search alpha, max atom move = 1 1.50255e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64196 | 0.64196 | 0.64196 | 0.0 | 87.49 Neigh | 0.010035 | 0.010035 | 0.010035 | 0.0 | 1.37 Comm | 0.020364 | 0.020364 | 0.020364 | 0.0 | 2.78 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.09 Other | | 0.06059 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819341 -384.88299 -384.88299 51.842645 -156.64782 172.49097 139.68478 -384.88299 0 819400 -384.88332 -384.88332 2.4044317 8.9332206 9.6149857 -11.334911 -384.88332 0 819500 -384.88333 -384.88333 -0.31198389 0.18997321 -1.4239575 0.29803267 -384.88333 0 819600 -384.88333 -384.88333 -0.048813508 -0.073398592 -0.13753146 0.064489527 -384.88333 0 819700 -384.88333 -384.88333 -0.00022751691 -0.00062093969 0.0037957771 -0.0038573882 -384.88333 0 819800 -384.88333 -384.88333 -2.1947789e-06 -2.9649446e-07 -2.8344193e-06 -3.453423e-06 -384.88333 0 819900 -384.88333 -384.88333 -2.7416783e-08 -4.371312e-08 -4.5834631e-08 7.297402e-09 -384.88333 0 819960 -384.88333 -384.88333 -1.8190473e-09 2.6475167e-09 -1.8202784e-09 -6.2843802e-09 -384.88333 0 Loop time of 0.588372 on 1 procs for 619 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 = -384.88298573 -384.883326806 -384.883326806 Force two-norm initial, final = 0.330032 9.26946e-12 Force max component initial, final = 0.20739 7.55524e-12 Final line search alpha, max atom move = 1 7.55524e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50939 | 0.50939 | 0.50939 | 0.0 | 86.58 Neigh | 0.012352 | 0.012352 | 0.012352 | 0.0 | 2.10 Comm | 0.01644 | 0.01644 | 0.01644 | 0.0 | 2.79 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.10 Other | | 0.04949 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819960 -384.86161 -384.86161 67.488207 -141.05121 162.53335 180.98249 -384.86161 0 820000 -384.86209 -384.86209 -0.3255105 -12.419147 14.077335 -2.6347193 -384.86209 0 820100 -384.86212 -384.86212 0.37217876 0.35962002 0.37313769 0.38377856 -384.86212 0 820200 -384.86212 -384.86212 0.12521178 -0.036335486 0.28183361 0.13013722 -384.86212 0 820300 -384.86212 -384.86212 0.033867583 0.047298339 0.0037127167 0.050591695 -384.86212 0 820400 -384.86212 -384.86212 4.8817617e-05 5.9283399e-05 2.5126764e-05 6.2042689e-05 -384.86212 0 820500 -384.86212 -384.86212 1.2602453e-07 2.0676873e-07 9.5193132e-08 7.6111736e-08 -384.86212 0 820550 -384.86212 -384.86212 1.4561656e-09 6.9958736e-09 -2.1609922e-09 -4.6638467e-10 -384.86212 0 Loop time of 0.556227 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 = -384.861611029 -384.86211912 -384.86211912 Force two-norm initial, final = 0.343488 1.23162e-11 Force max component initial, final = 0.217614 8.41523e-12 Final line search alpha, max atom move = 1 8.41523e-12 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4752 | 0.4752 | 0.4752 | 0.0 | 85.43 Neigh | 0.018707 | 0.018707 | 0.018707 | 0.0 | 3.36 Comm | 0.015851 | 0.015851 | 0.015851 | 0.0 | 2.85 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.09 Other | | 0.04582 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820550 -384.83864 -384.83864 74.560086 -115.3989 146.27377 192.80538 -384.83864 0 820600 -384.83917 -384.83917 -8.2792038 -10.856546 -15.799169 1.8181034 -384.83917 0 820700 -384.83918 -384.83918 -0.23467026 -0.24563358 -0.2867464 -0.1716308 -384.83918 0 820800 -384.83918 -384.83918 0.0050956184 0.082033705 -0.11099026 0.044243406 -384.83918 0 820900 -384.83918 -384.83918 -1.93292e-05 -0.00036442587 -0.00015251264 0.00045895092 -384.83918 0 821000 -384.83918 -384.83918 1.0109144e-06 -4.2837799e-07 3.6743523e-07 3.0936859e-06 -384.83918 0 821100 -384.83918 -384.83918 -7.7076233e-08 9.6328979e-09 -4.8713953e-07 2.4627793e-07 -384.83918 0 821180 -384.83918 -384.83918 6.4037512e-09 -6.1858123e-10 8.8925816e-09 1.0937253e-08 -384.83918 0 Loop time of 0.600261 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 = -384.838638445 -384.839183352 -384.839183352 Force two-norm initial, final = 0.328655 2.09258e-11 Force max component initial, final = 0.231851 1.31509e-11 Final line search alpha, max atom move = 1 1.31509e-11 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51698 | 0.51698 | 0.51698 | 0.0 | 86.13 Neigh | 0.015163 | 0.015163 | 0.015163 | 0.0 | 2.53 Comm | 0.017078 | 0.017078 | 0.017078 | 0.0 | 2.85 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.10 Other | | 0.05035 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274 ave 4274 max 4274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 821180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821180 -384.81804 -384.81804 67.913742 -91.304321 118.46217 176.58338 -384.81804 0 821200 -384.81844 -384.81844 -13.390353 39.314557 -10.833546 -68.65207 -384.81844 0 821300 -384.81848 -384.81848 0.29986334 0.22643795 0.22589535 0.44725673 -384.81848 0 821400 -384.81848 -384.81848 -0.11651926 -0.39696793 0.053343184 -0.0059330382 -384.81848 0 821500 -384.81848 -384.81848 -0.18421394 -0.087555254 -0.24844396 -0.21664261 -384.81848 0 821600 -384.81848 -384.81848 -0.081060192 -0.08760299 0.022634882 -0.17821247 -384.81848 0 821700 -384.81848 -384.81848 -0.020542735 0.031853905 -0.022072334 -0.071409776 -384.81848 0 821800 -384.81848 -384.81848 -0.010597417 -0.008680309 -0.0041784176 -0.018933525 -384.81848 0 821804 -384.81848 -384.81848 -0.0081857971 -0.012550443 -0.0012059946 -0.010800954 -384.81848 0 Loop time of 0.635954 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.818040557 -384.818484364 -384.818484364 Force two-norm initial, final = 0.284222 3.21868e-05 Force max component initial, final = 0.212365 1.50979e-05 Final line search alpha, max atom move = 1 1.50979e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53528 | 0.53528 | 0.53528 | 0.0 | 84.17 Neigh | 0.027479 | 0.027479 | 0.027479 | 0.0 | 4.32 Comm | 0.018736 | 0.018736 | 0.018736 | 0.0 | 2.95 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.09 Other | | 0.05372 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821804 -384.80234 -384.80234 52.130209 -66.98967 86.176817 137.20348 -384.80234 0 821900 -384.80261 -384.80261 0.84822497 1.6620926 -2.4895232 3.3721055 -384.80261 0 822000 -384.80261 -384.80261 0.40425178 0.19655027 0.60513049 0.41107458 -384.80261 0 822100 -384.80261 -384.80261 0.66368648 1.3834939 0.0053495205 0.60221605 -384.80261 0 822200 -384.80261 -384.80261 0.034444808 0.030463594 0.04955531 0.023315519 -384.80261 0 822300 -384.80261 -384.80261 -0.0088647821 -0.0082235795 -0.013076369 -0.0052943976 -384.80261 0 822400 -384.80261 -384.80261 -1.6579972e-05 -1.4770908e-05 -1.5195656e-05 -1.9773351e-05 -384.80261 0 822500 -384.80261 -384.80261 -1.2228505e-08 1.5491098e-07 -6.2126655e-08 -1.2946984e-07 -384.80261 0 822600 -384.80261 -384.80261 -7.3596783e-10 2.9525981e-10 -2.1269285e-09 -3.7623482e-10 -384.80261 0 822605 -384.80261 -384.80261 6.122095e-10 3.0782141e-09 2.0125147e-10 -1.442837e-09 -384.80261 0 Loop time of 0.759632 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 = -384.802342173 -384.802612805 -384.802612805 Force two-norm initial, final = 0.215655 6.5111e-12 Force max component initial, final = 0.165021 3.70308e-12 Final line search alpha, max atom move = 1 3.70308e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65498 | 0.65498 | 0.65498 | 0.0 | 86.22 Neigh | 0.017819 | 0.017819 | 0.017819 | 0.0 | 2.35 Comm | 0.02197 | 0.02197 | 0.02197 | 0.0 | 2.89 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.10 Other | | 0.06395 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822605 -384.79244 -384.79244 33.199789 -40.781943 54.238041 86.143267 -384.79244 0 822700 -384.79255 -384.79255 0.59555269 0.2019591 0.34989263 1.2348063 -384.79255 0 822800 -384.79255 -384.79255 0.25478303 0.34251828 -0.014969021 0.43679982 -384.79255 0 822900 -384.79255 -384.79255 -0.03536778 -0.10872123 -0.1629577 0.16557558 -384.79255 0 823000 -384.79255 -384.79255 0.00060847395 0.0094565089 -0.0016232305 -0.0060078566 -384.79255 0 823100 -384.79255 -384.79255 0.00071359909 0.00079319852 0.00065526778 0.00069233098 -384.79255 0 823200 -384.79255 -384.79255 8.6004275e-06 3.211535e-06 1.3297086e-05 9.2926617e-06 -384.79255 0 823300 -384.79255 -384.79255 2.0468997e-08 -2.9208559e-08 -6.1787286e-10 9.1233423e-08 -384.79255 0 823400 -384.79255 -384.79255 2.0452308e-08 2.375491e-08 3.2480045e-08 5.1219682e-09 -384.79255 0 823402 -384.79255 -384.79255 1.0118171e-09 -1.2727597e-09 5.0521702e-10 3.802994e-09 -384.79255 0 Loop time of 0.776319 on 1 procs for 797 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.792440442 -384.792551148 -384.792551148 Force two-norm initial, final = 0.135047 9.82122e-12 Force max component initial, final = 0.103616 4.57418e-12 Final line search alpha, max atom move = 1 4.57418e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67263 | 0.67263 | 0.67263 | 0.0 | 86.64 Neigh | 0.012183 | 0.012183 | 0.012183 | 0.0 | 1.57 Comm | 0.02231 | 0.02231 | 0.02231 | 0.0 | 2.87 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.10 Other | | 0.06825 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 823402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823402 -384.78927 -384.78927 10.819962 -14.186476 17.092934 29.553427 -384.78927 0 823500 -384.78928 -384.78928 -0.023735108 0.068887679 -0.075220917 -0.064872086 -384.78928 0 823600 -384.78928 -384.78928 0.27540812 0.41267626 0.20197822 0.2115699 -384.78928 0 823700 -384.78928 -384.78928 0.016163856 0.064101549 -0.030119719 0.014509737 -384.78928 0 823800 -384.78928 -384.78928 -0.0014793546 -0.033803033 0.029241337 0.00012363233 -384.78928 0 823900 -384.78928 -384.78928 1.4030664e-05 -0.00067530161 -0.00037780018 0.0010951938 -384.78928 0 823957 -384.78928 -384.78928 -2.9260424e-06 -7.2930415e-05 8.1020441e-05 -1.6868153e-05 -384.78928 0 Loop time of 0.56891 on 1 procs for 555 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789265678 -384.789282457 -384.789282457 Force two-norm initial, final = 0.0458883 1.33081e-07 Force max component initial, final = 0.0355494 9.74587e-08 Final line search alpha, max atom move = 1 9.74587e-08 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49465 | 0.49465 | 0.49465 | 0.0 | 86.95 Neigh | 0.0054805 | 0.0054805 | 0.0054805 | 0.0 | 0.96 Comm | 0.016267 | 0.016267 | 0.016267 | 0.0 | 2.86 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.10 Other | | 0.05181 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823957 -384.79238 -384.79238 -9.5635073 13.213618 -14.01422 -27.88992 -384.79238 0 824000 -384.79239 -384.79239 0.32823602 0.66391259 -0.0052046011 0.32600006 -384.79239 0 824100 -384.79239 -384.79239 0.61906078 0.85725243 0.33024411 0.6696858 -384.79239 0 824200 -384.79239 -384.79239 0.57703195 0.19171307 0.90095082 0.63843195 -384.79239 0 824300 -384.79239 -384.79239 0.13648249 -0.1556851 0.36314247 0.20199009 -384.79239 0 824400 -384.79239 -384.79239 0.024508332 0.061248148 0.058049805 -0.045772956 -384.79239 0 824467 -384.79239 -384.79239 -0.0014424839 -0.011051783 0.0043034658 0.0024208652 -384.79239 0 Loop time of 0.533889 on 1 procs for 510 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.792379444 -384.792394092 -384.792394092 Force two-norm initial, final = 0.042069 2.14396e-05 Force max component initial, final = 0.0335489 1.32937e-05 Final line search alpha, max atom move = 1 1.32937e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46297 | 0.46297 | 0.46297 | 0.0 | 86.72 Neigh | 0.0058613 | 0.0058613 | 0.0058613 | 0.0 | 1.10 Comm | 0.01515 | 0.01515 | 0.01515 | 0.0 | 2.84 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.09 Other | | 0.0493 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 824467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824467 -384.8019 -384.8019 -30.270516 39.257546 -48.642913 -81.42618 -384.8019 0 824500 -384.80199 -384.80199 -5.573453 1.8354943 -19.099044 0.54319046 -384.80199 0 824600 -384.802 -384.802 0.14436584 -0.012054116 0.010167442 0.4349842 -384.802 0 824700 -384.802 -384.802 0.085189579 -0.058310646 0.071989799 0.24188958 -384.802 0 824800 -384.802 -384.802 0.077871228 0.03466411 0.12457663 0.074372943 -384.802 0 824900 -384.802 -384.802 0.00046578325 0.00038175312 0.00043235499 0.00058324164 -384.802 0 825000 -384.802 -384.802 1.2440884e-08 -6.0507115e-08 1.870324e-07 -8.9202635e-08 -384.802 0 825079 -384.802 -384.802 2.8451474e-09 7.0604003e-09 -4.3732605e-09 5.8483025e-09 -384.802 0 Loop time of 0.64263 on 1 procs for 612 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.801896047 -384.801996927 -384.801996927 Force two-norm initial, final = 0.12646 1.23626e-11 Force max component initial, final = 0.0979467 8.49183e-12 Final line search alpha, max atom move = 1 8.49183e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54886 | 0.54886 | 0.54886 | 0.0 | 85.41 Neigh | 0.016594 | 0.016594 | 0.016594 | 0.0 | 2.58 Comm | 0.018774 | 0.018774 | 0.018774 | 0.0 | 2.92 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.11 Other | | 0.0576 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825079 -384.81689 -384.81689 -47.340005 65.31124 -78.493519 -128.83773 -384.81689 0 825100 -384.81711 -384.81711 -8.5755268 -25.614255 -17.123828 17.011502 -384.81711 0 825200 -384.81748 -384.81748 2.4098699 3.8337529 0.6138232 2.7820336 -384.81748 0 825300 -384.81748 -384.81748 1.6168593 0.72878669 2.4085436 1.7132475 -384.81748 0 825400 -384.81748 -384.81748 -0.02253562 -0.10947445 0.0087041751 0.033163416 -384.81748 0 825500 -384.81748 -384.81748 -0.00079572782 -0.0014327788 -0.0016568871 0.00070248249 -384.81748 0 825588 -384.81748 -384.81748 0.00012992113 9.6302363e-05 9.8461694e-05 0.00019499932 -384.81748 0 Loop time of 0.522607 on 1 procs for 509 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.816889553 -384.817481101 -384.817481101 Force two-norm initial, final = 0.202301 2.87462e-07 Force max component initial, final = 0.154971 2.34568e-07 Final line search alpha, max atom move = 1 2.34568e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43622 | 0.43622 | 0.43622 | 0.0 | 83.47 Neigh | 0.024701 | 0.024701 | 0.024701 | 0.0 | 4.73 Comm | 0.015843 | 0.015843 | 0.015843 | 0.0 | 3.03 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.10 Other | | 0.04525 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825588 -384.83641 -384.83641 -59.727773 89.677524 -106.59342 -162.26742 -384.83641 0 825600 -384.83671 -384.83671 -11.141663 11.885143 -10.820387 -34.489744 -384.83671 0 825700 -384.83681 -384.83681 -1.6380008 -8.7294835 -1.4623 5.2777811 -384.83681 0 825800 -384.83681 -384.83681 -0.47983782 -2.2005309 0.84751115 -0.086493663 -384.83681 0 825900 -384.83681 -384.83681 -0.30548964 -0.4714505 0.035872807 -0.48089122 -384.83681 0 826000 -384.83681 -384.83681 -0.00072146938 0.0017095111 0.0027857323 -0.0066596516 -384.83681 0 826100 -384.83681 -384.83681 0.00010915855 8.9393166e-05 2.213146e-05 0.00021595104 -384.83681 0 826200 -384.83681 -384.83681 -2.7910761e-07 -6.8122352e-07 -1.3244985e-06 1.1683992e-06 -384.83681 0 826300 -384.83681 -384.83681 4.5753571e-08 1.7011558e-07 -8.1529686e-08 4.8674817e-08 -384.83681 0 826400 -384.83681 -384.83681 6.6074776e-09 2.6528792e-08 -1.2475611e-09 -5.4587983e-09 -384.83681 0 826409 -384.83681 -384.83681 8.965869e-10 2.8065321e-09 -2.4901856e-09 2.3734142e-09 -384.83681 0 Loop time of 0.800085 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 = -384.8364058 -384.836812577 -384.836812577 Force two-norm initial, final = 0.262873 6.58369e-12 Force max component initial, final = 0.195168 3.37463e-12 Final line search alpha, max atom move = 1 3.37463e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68678 | 0.68678 | 0.68678 | 0.0 | 85.84 Neigh | 0.018458 | 0.018458 | 0.018458 | 0.0 | 2.31 Comm | 0.023507 | 0.023507 | 0.023507 | 0.0 | 2.94 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.03 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.10 Other | | 0.07033 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 45 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 : 826409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826409 -384.8586 -384.8586 -68.817453 110.74783 -135.32863 -181.87156 -384.8586 0 826500 -384.85911 -384.85911 1.291912 1.1690479 1.3768872 1.329801 -384.85911 0 826600 -384.85911 -384.85911 -0.50983889 -1.1615943 -1.4667668 1.0988444 -384.85911 0 826700 -384.85911 -384.85911 -0.08571542 -0.024792734 -0.25789335 0.025539819 -384.85911 0 826800 -384.85911 -384.85911 -0.17123584 -0.13533335 -0.27133316 -0.10704101 -384.85911 0 826900 -384.85911 -384.85911 -0.042872808 -0.08490698 0.06807794 -0.11178938 -384.85911 0 827000 -384.85911 -384.85911 -0.021138008 -0.0038692142 -0.059535444 -9.3672097e-06 -384.85911 0 827100 -384.85911 -384.85911 -0.036684693 -0.039531979 -0.028487964 -0.042034135 -384.85911 0 827200 -384.85911 -384.85911 0.0010527227 0.0012486711 0.0010422861 0.000867211 -384.85911 0 827300 -384.85911 -384.85911 9.2948315e-06 1.090188e-05 7.7930409e-06 9.1895737e-06 -384.85911 0 827400 -384.85911 -384.85911 -2.5400435e-08 -5.3358835e-08 -4.7442566e-08 2.4600096e-08 -384.85911 0 827500 -384.85911 -384.85911 -1.2552552e-09 1.7286543e-09 -4.0709097e-09 -1.4235103e-09 -384.85911 0 Loop time of 1.04853 on 1 procs for 1091 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.858596705 -384.859113689 -384.859113689 Force two-norm initial, final = 0.309402 5.86708e-12 Force max component initial, final = 0.218728 4.89616e-12 Final line search alpha, max atom move = 1 4.89616e-12 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90719 | 0.90719 | 0.90719 | 0.0 | 86.52 Neigh | 0.018621 | 0.018621 | 0.018621 | 0.0 | 1.78 Comm | 0.030131 | 0.030131 | 0.030131 | 0.0 | 2.87 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.0010853 | 0.0010853 | 0.0010853 | 0.0 | 0.10 Other | | 0.0913 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827500 -384.87972 -384.87972 -63.96934 136.1438 -154.00373 -174.04809 -384.87972 0 827600 -384.88022 -384.88022 -5.4365475 -7.2637823 -4.1241714 -4.921689 -384.88022 0 827700 -384.88022 -384.88022 0.13088269 0.23842796 0.009317591 0.14490253 -384.88022 0 827800 -384.88022 -384.88022 0.34775608 0.71605434 -0.024085747 0.35129965 -384.88022 0 827886 -384.88022 -384.88022 -0.024355559 -0.02232182 -0.029428671 -0.021316186 -384.88022 0 Loop time of 0.403016 on 1 procs for 386 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 = -384.879723694 -384.880219516 -384.880219516 Force two-norm initial, final = 0.329087 5.70118e-05 Force max component initial, final = 0.209299 3.53932e-05 Final line search alpha, max atom move = 1 3.53932e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33306 | 0.33306 | 0.33306 | 0.0 | 82.64 Neigh | 0.022119 | 0.022119 | 0.022119 | 0.0 | 5.49 Comm | 0.012473 | 0.012473 | 0.012473 | 0.0 | 3.09 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.10 Other | | 0.0349 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827886 -384.89652 -384.89652 -49.97904 152.53366 -165.59459 -136.87619 -384.89652 0 827900 -384.89682 -384.89682 -46.520676 -55.593736 -44.541211 -39.427081 -384.89682 0 828000 -384.89686 -384.89686 0.45119401 1.7227197 1.1595709 -1.5287085 -384.89686 0 828100 -384.89686 -384.89686 0.1220313 0.13050308 -0.10322141 0.33881223 -384.89686 0 828200 -384.89686 -384.89686 0.24735197 0.48744578 0.36926936 -0.11465922 -384.89686 0 828300 -384.89686 -384.89686 0.007718583 -0.018279422 0.00046940963 0.040965761 -384.89686 0 828400 -384.89686 -384.89686 -0.0053908999 -0.00087738334 -0.0024767382 -0.012818578 -384.89686 0 828500 -384.89686 -384.89686 0.00062367173 0.00047924127 0.00031974514 0.0010720288 -384.89686 0 828600 -384.89686 -384.89686 -0.00011872253 -0.00012054518 -0.00010667122 -0.00012895119 -384.89686 0 828634 -384.89686 -384.89686 -1.9050488e-08 1.8550612e-07 9.6486758e-08 -3.3914434e-07 -384.89686 0 Loop time of 0.733515 on 1 procs for 748 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.896520062 -384.896861523 -384.896861523 Force two-norm initial, final = 0.320195 4.53799e-09 Force max component initial, final = 0.199116 1.09057e-09 Final line search alpha, max atom move = 0.5 5.45283e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62541 | 0.62541 | 0.62541 | 0.0 | 85.26 Neigh | 0.021822 | 0.021822 | 0.021822 | 0.0 | 2.97 Comm | 0.021748 | 0.021748 | 0.021748 | 0.0 | 2.96 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.10 Other | | 0.06363 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 Neighbor list builds = 43 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 : 828634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828634 -384.90501 -384.90501 -24.903219 160.27367 -167.28029 -67.703032 -384.90501 0 828700 -384.90515 -384.90515 4.1071819 0.74896718 8.9216764 2.6509023 -384.90515 0 828800 -384.90516 -384.90516 0.71861518 0.59684523 1.6372094 -0.078209067 -384.90516 0 828900 -384.90516 -384.90516 0.40235989 0.66834188 0.69564899 -0.1569112 -384.90516 0 829000 -384.90516 -384.90516 -0.049984903 -0.049906182 -0.048611912 -0.051436617 -384.90516 0 829100 -384.90516 -384.90516 0.0002223195 0.0080288049 -0.0049203367 -0.0024415097 -384.90516 0 829200 -384.90516 -384.90516 6.1821985e-06 -5.3955875e-05 2.5801966e-05 4.6700504e-05 -384.90516 0 829249 -384.90516 -384.90516 2.1995603e-06 8.0974775e-07 1.5669378e-06 4.2219955e-06 -384.90516 0 Loop time of 0.587763 on 1 procs for 615 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.905014357 -384.905155208 -384.905155208 Force two-norm initial, final = 0.291203 8.77628e-09 Force max component initial, final = 0.201129 5.07653e-09 Final line search alpha, max atom move = 1 5.07653e-09 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51048 | 0.51048 | 0.51048 | 0.0 | 86.85 Neigh | 0.0069599 | 0.0069599 | 0.0069599 | 0.0 | 1.18 Comm | 0.017128 | 0.017128 | 0.017128 | 0.0 | 2.91 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.11 Other | | 0.05245 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 829249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829249 -384.90067 -384.90067 13.594797 161.41761 -157.86564 37.232429 -384.90067 0 829300 -384.90076 -384.90076 2.4920481 2.24456 -2.461218 7.6928023 -384.90076 0 829400 -384.90076 -384.90076 -0.71106739 -0.50908444 -0.61642822 -1.0076895 -384.90076 0 829500 -384.90076 -384.90076 -0.2225726 0.051529052 -0.49024488 -0.22900196 -384.90076 0 829600 -384.90076 -384.90076 -0.032528958 -0.015375037 -0.036997387 -0.045214449 -384.90076 0 829700 -384.90076 -384.90076 -0.012439048 -0.014375106 -0.011464589 -0.011477449 -384.90076 0 829800 -384.90076 -384.90076 -6.032517e-05 -6.7555173e-05 -6.301128e-05 -5.0409056e-05 -384.90076 0 829900 -384.90076 -384.90076 -9.5256346e-08 -7.4054583e-08 -9.8514049e-08 -1.1320041e-07 -384.90076 0 829978 -384.90076 -384.90076 -6.0850387e-09 1.7549944e-08 2.3367596e-09 -3.814182e-08 -384.90076 0 Loop time of 0.722105 on 1 procs for 729 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.900666251 -384.900762875 -384.900762875 Force two-norm initial, final = 0.275649 5.15963e-11 Force max component initial, final = 0.194074 4.58573e-11 Final line search alpha, max atom move = 1 4.58573e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62983 | 0.62983 | 0.62983 | 0.0 | 87.22 Neigh | 0.0046144 | 0.0046144 | 0.0046144 | 0.0 | 0.64 Comm | 0.0208 | 0.0208 | 0.0208 | 0.0 | 2.88 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.10 Other | | 0.06599 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829978 -384.88092 -384.88092 59.525978 149.79181 -137.24448 166.0306 -384.88092 0 830000 -384.88135 -384.88135 6.4807895 7.3637178 11.524551 0.55409999 -384.88135 0 830100 -384.88138 -384.88138 0.41686693 0.83154208 0.37481323 0.044245474 -384.88138 0 830200 -384.88138 -384.88138 -1.4124248 -2.1848672 -0.90010493 -1.1523022 -384.88138 0 830300 -384.88138 -384.88138 -0.23125627 0.19229417 -0.57195903 -0.31410396 -384.88138 0 830400 -384.88138 -384.88138 0.041131409 0.048798206 0.039475935 0.035120086 -384.88138 0 830500 -384.88138 -384.88138 -0.0022889298 -0.00098026089 0.019626395 -0.025512924 -384.88138 0 830600 -384.88138 -384.88138 3.391692e-06 -1.0358818e-05 5.2777164e-06 1.5256178e-05 -384.88138 0 830700 -384.88138 -384.88138 -3.8273817e-05 -3.8181938e-05 -3.9161879e-05 -3.7477633e-05 -384.88138 0 830791 -384.88138 -384.88138 -7.7017007e-09 -2.1950866e-08 -1.1489172e-09 -5.3185357e-12 -384.88138 0 Loop time of 0.778159 on 1 procs for 813 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.880921137 -384.881384301 -384.881384301 Force two-norm initial, final = 0.3207 2.86889e-11 Force max component initial, final = 0.199624 2.63887e-11 Final line search alpha, max atom move = 1 2.63887e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66702 | 0.66702 | 0.66702 | 0.0 | 85.72 Neigh | 0.018854 | 0.018854 | 0.018854 | 0.0 | 2.42 Comm | 0.02322 | 0.02322 | 0.02322 | 0.0 | 2.98 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.10 Other | | 0.06812 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830791 -384.84452 -384.84452 111.405 133.4292 -107.75575 308.54155 -384.84452 0 830800 -384.84556 -384.84556 43.124617 53.930932 28.970586 46.472333 -384.84556 0 830900 -384.8459 -384.8459 -0.92943567 -3.9766588 -4.5611915 5.7495433 -384.8459 0 831000 -384.8459 -384.8459 -0.8186294 -0.34348593 -0.90847372 -1.2039286 -384.8459 0 831100 -384.8459 -384.8459 -0.33038188 -0.0045116874 -0.6620236 -0.32461034 -384.8459 0 831200 -384.8459 -384.8459 0.046932579 0.94720986 -0.04530788 -0.76110425 -384.8459 0 831300 -384.8459 -384.8459 0.014048232 -0.014633271 0.12907223 -0.072294265 -384.8459 0 831400 -384.8459 -384.8459 -0.002548092 0.0066309467 0.0053096966 -0.019584919 -384.8459 0 831500 -384.8459 -384.8459 0.00039069863 0.0025825732 -0.0024016294 0.00099115201 -384.8459 0 831600 -384.8459 -384.8459 -5.1929604e-05 0.00021450896 -0.00024054991 -0.00012974787 -384.8459 0 831668 -384.8459 -384.8459 -2.2777201e-07 -7.2521907e-08 -2.8451319e-07 -3.2628093e-07 -384.8459 0 Loop time of 0.813793 on 1 procs for 877 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.844520482 -384.845903551 -384.845903551 Force two-norm initial, final = 0.43717 5.63726e-09 Force max component initial, final = 0.370998 9.69796e-10 Final line search alpha, max atom move = 1 9.69796e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69487 | 0.69487 | 0.69487 | 0.0 | 85.39 Neigh | 0.023979 | 0.023979 | 0.023979 | 0.0 | 2.95 Comm | 0.023937 | 0.023937 | 0.023937 | 0.0 | 2.94 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.10 Other | | 0.07006 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831668 -384.79422 -384.79422 157.15966 104.97659 -75.630356 442.13276 -384.79422 0 831678 -384.79625 -384.79625 24.213297 161.20995 -122.30038 33.730313 -384.79625 0 Loop time of 0.027385 on 1 procs for 10 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.794215807 -384.796253578 -384.796253578 Force two-norm initial, final = 0.573362 0.249671 Force max component initial, final = 0.531709 0.193964 Final line search alpha, max atom move = 1.55526e-07 3.01666e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021756 | 0.021756 | 0.021756 | 0.0 | 79.45 Neigh | 0.0026972 | 0.0026972 | 0.0026972 | 0.0 | 9.85 Comm | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.09 Other | | 0.002011 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 831678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831678 -384.73197 -384.73197 220.66892 232.85141 -166.49442 595.64977 -384.73197 0 831700 -384.73675 -384.73675 44.188889 41.926097 25.637533 65.003039 -384.73675 0 831800 -384.73781 -384.73781 3.7267198 4.2148265 5.4194598 1.545873 -384.73781 0 831900 -384.7379 -384.7379 -2.1485338 -4.1407756 -5.342565 3.0377393 -384.7379 0 832000 -384.7379 -384.7379 -1.3173121 -1.921012 -0.04674595 -1.9841785 -384.7379 0 832100 -384.7379 -384.7379 0.76870958 1.1561433 1.6229133 -0.47292794 -384.7379 0 832200 -384.7379 -384.7379 -0.060498137 -0.050981733 -0.079652305 -0.050860374 -384.7379 0 832300 -384.7379 -384.7379 -0.00061377194 -0.00039175173 -0.00092828348 -0.00052128062 -384.7379 0 832400 -384.7379 -384.7379 -9.3697577e-09 -8.1670104e-07 7.3403522e-07 5.4556551e-08 -384.7379 0 832500 -384.7379 -384.7379 1.535358e-08 1.877974e-08 1.4134101e-08 1.3146899e-08 -384.7379 0 832526 -384.7379 -384.7379 1.2420135e-08 1.5050537e-08 1.2036118e-08 1.017375e-08 -384.7379 0 Loop time of 0.842239 on 1 procs for 848 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.731966507 -384.737903456 -384.737903456 Force two-norm initial, final = 0.816911 2.68817e-11 Force max component initial, final = 0.716458 1.81062e-11 Final line search alpha, max atom move = 1 1.81062e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69424 | 0.69424 | 0.69424 | 0.0 | 82.43 Neigh | 0.050444 | 0.050444 | 0.050444 | 0.0 | 5.99 Comm | 0.026042 | 0.026042 | 0.026042 | 0.0 | 3.09 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.03 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.10 Other | | 0.07047 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832526 -384.66871 -384.66871 217.11053 43.24767 -13.256609 621.34054 -384.66871 0 832600 -384.67317 -384.67317 14.082795 -14.965092 5.7347033 51.478774 -384.67317 0 832700 -384.6733 -384.6733 4.4185199 6.649665 4.9439879 1.6619066 -384.6733 0 832800 -384.6733 -384.6733 -0.21536219 -0.18991908 -0.25714221 -0.19902527 -384.6733 0 832900 -384.6733 -384.6733 -0.063677104 -0.084835175 -0.10130518 -0.0048909529 -384.6733 0 832995 -384.6733 -384.6733 -0.00012935933 -0.00037077215 0.00036338473 -0.00038069058 -384.6733 0 Loop time of 0.49064 on 1 procs for 469 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.668708932 -384.673297027 -384.673297027 Force two-norm initial, final = 0.776257 3.33538e-06 Force max component initial, final = 0.747589 7.44332e-07 Final line search alpha, max atom move = 1 7.44332e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39659 | 0.39659 | 0.39659 | 0.0 | 80.83 Neigh | 0.036499 | 0.036499 | 0.036499 | 0.0 | 7.44 Comm | 0.015591 | 0.015591 | 0.015591 | 0.0 | 3.18 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.09 Other | | 0.04143 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 85 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832995 -384.60259 -384.60259 226.8133 18.846528 9.1720654 652.4213 -384.60259 0 833000 -384.60541 -384.60541 147.08069 -230.4691 -336.21012 1007.9213 -384.60541 0 833008 -384.60699 -384.60699 -7.0835931 -90.815177 15.459166 54.105232 -384.60699 0 Loop time of 0.0303991 on 1 procs for 13 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.602586293 -384.606993334 -384.606993334 Force two-norm initial, final = 0.812877 0.136366 Force max component initial, final = 0.78524 0.109348 Final line search alpha, max atom move = 3.48858e-07 3.8147e-08 Iterations, force evaluations = 13 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022935 | 0.022935 | 0.022935 | 0.0 | 75.45 Neigh | 0.0042479 | 0.0042479 | 0.0042479 | 0.0 | 13.97 Comm | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 3.40 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.06 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.08 Other | | 0.002142 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 11 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833008 -384.53557 -384.53557 224.91288 -91.480629 39.646395 726.57289 -384.53557 0 833060 -384.54347 -384.54347 146.31215 102.32777 209.96511 126.64357 -384.54347 0 Loop time of 0.144357 on 1 procs for 52 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 = -384.535574564 -384.543473511 -384.543473511 Force two-norm initial, final = 0.917396 0.320443 Force max component initial, final = 0.874789 0.252866 Final line search alpha, max atom move = 7.54292e-08 1.90735e-08 Iterations, force evaluations = 52 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11109 | 0.11109 | 0.11109 | 0.0 | 76.96 Neigh | 0.016427 | 0.016427 | 0.016427 | 0.0 | 11.38 Comm | 0.0048547 | 0.0048547 | 0.0048547 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.09 Other | | 0.01185 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833060 -384.47887 -384.47887 362.33556 89.727214 243.2636 754.01587 -384.47887 0 833061 -384.47887 -384.47887 362.33556 89.727214 243.2636 754.01587 -384.47887 0 Loop time of 0.0210261 on 1 procs for 1 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.478866887 -384.478866887 -384.478866887 Force two-norm initial, final = 0.980876 0.980876 Force max component initial, final = 0.907995 0.907995 Final line search alpha, max atom move = 1.05031e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017336 | 0.017336 | 0.017336 | 0.0 | 82.45 Neigh | 0.001255 | 0.001255 | 0.001255 | 0.0 | 5.97 Comm | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.09 Other | | 0.001693 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833061 -384.48142 -384.48142 354.13884 86.315412 247.86022 728.24089 -384.48142 0 833100 -384.48683 -384.48683 -7.8545701 19.175833 -49.374517 6.6349737 -384.48683 0 833200 -384.48817 -384.48817 0.85554614 2.0433678 1.0636894 -0.54041879 -384.48817 0 833300 -384.48819 -384.48819 -2.7943306 -2.4760931 -5.2172775 -0.68962123 -384.48819 0 833400 -384.48819 -384.48819 -1.4872578 -2.0674611 -1.7408853 -0.65342708 -384.48819 0 833500 -384.48819 -384.48819 -1.9446171 -3.2769633 -0.46201534 -2.0948727 -384.48819 0 833600 -384.48819 -384.48819 -0.18036921 -0.24596058 -0.41002264 0.11487558 -384.48819 0 833700 -384.48819 -384.48819 -0.17640035 -0.21325 -0.2636959 -0.052255157 -384.48819 0 833800 -384.48819 -384.48819 -0.025034507 0.005446293 -0.0096618434 -0.070887971 -384.48819 0 833900 -384.48819 -384.48819 0.00057555462 0.010344162 -0.0054426921 -0.0031748064 -384.48819 0 834000 -384.48819 -384.48819 0.00047917485 0.00079327594 0.0014461177 -0.00080186907 -384.48819 0 834100 -384.48819 -384.48819 -0.00045388615 -0.00045774009 -0.00035927052 -0.00054464783 -384.48819 0 834200 -384.48819 -384.48819 6.7051046e-08 6.3645461e-08 5.6483506e-08 8.1024173e-08 -384.48819 0 834278 -384.48819 -384.48819 4.1028717e-09 5.4781399e-09 1.5642071e-08 -8.8115959e-09 -384.48819 0 Loop time of 1.24205 on 1 procs for 1217 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.481416624 -384.488191387 -384.488191387 Force two-norm initial, final = 0.951748 2.44965e-11 Force max component initial, final = 0.876956 1.88422e-11 Final line search alpha, max atom move = 1 1.88422e-11 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0525 | 1.0525 | 1.0525 | 0.0 | 84.74 Neigh | 0.040708 | 0.040708 | 0.040708 | 0.0 | 3.28 Comm | 0.037365 | 0.037365 | 0.037365 | 0.0 | 3.01 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.02 Modify | 0.0012469 | 0.0012469 | 0.0012469 | 0.0 | 0.10 Other | | 0.11 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 89 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834278 -384.43215 -384.43215 193.40224 -18.256103 39.120509 559.34232 -384.43215 0 834300 -384.43544 -384.43544 -159.68935 -205.28208 -164.73174 -109.05423 -384.43544 0 834400 -384.43588 -384.43588 -2.5846562 -2.2600449 -3.8662494 -1.6276744 -384.43588 0 834500 -384.43588 -384.43588 -1.5074363 -2.1588062 -1.6065853 -0.75691743 -384.43588 0 834600 -384.43588 -384.43588 0.47213745 -0.0854461 0.53889197 0.96296648 -384.43588 0 834700 -384.43588 -384.43588 0.018968069 0.025434153 0.020214926 0.011255127 -384.43588 0 834800 -384.43588 -384.43588 7.5066401e-06 -5.924482e-05 0.00022417324 -0.0001424085 -384.43588 0 834900 -384.43588 -384.43588 -1.1066569e-05 1.3151593e-05 -1.5555785e-06 -4.4795723e-05 -384.43588 0 835000 -384.43588 -384.43588 1.2073228e-06 8.7937652e-07 1.5103655e-06 1.2322263e-06 -384.43588 0 835029 -384.43588 -384.43588 -4.1156126e-08 -3.3931885e-08 -1.1150083e-08 -7.838641e-08 -384.43588 0 Loop time of 0.827095 on 1 procs for 751 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.432147994 -384.435884946 -384.435884946 Force two-norm initial, final = 0.697161 1.07562e-10 Force max component initial, final = 0.673939 9.44327e-11 Final line search alpha, max atom move = 1 9.44327e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70509 | 0.70509 | 0.70509 | 0.0 | 85.25 Neigh | 0.035051 | 0.035051 | 0.035051 | 0.0 | 4.24 Comm | 0.022495 | 0.022495 | 0.022495 | 0.0 | 2.72 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.09 Other | | 0.06356 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835029 -384.38796 -384.38796 169.15952 -21.972061 38.38057 491.07004 -384.38796 0 835052 -384.39038 -384.39038 -20.796032 -1.6197355 5.3234809 -66.091841 -384.39038 0 Loop time of 0.0546942 on 1 procs for 23 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.387960873 -384.390384731 -384.390384731 Force two-norm initial, final = 0.61241 0.0841216 Force max component initial, final = 0.591884 0.079643 Final line search alpha, max atom move = 1.20149e-06 9.56902e-08 Iterations, force evaluations = 23 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036702 | 0.036702 | 0.036702 | 0.0 | 67.10 Neigh | 0.012079 | 0.012079 | 0.012079 | 0.0 | 22.08 Comm | 0.002135 | 0.002135 | 0.002135 | 0.0 | 3.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.07 Other | | 0.00374 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 835052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835052 -384.3497 -384.3497 124.521 -26.075183 40.405586 359.2326 -384.3497 0 835069 -384.35226 -384.35226 47.478585 142.28634 64.477536 -64.328118 -384.35226 0 Loop time of 0.0460501 on 1 procs for 17 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 = -384.349701956 -384.352257438 -384.352257438 Force two-norm initial, final = 0.460838 0.207366 Force max component initial, final = 0.433119 0.171632 Final line search alpha, max atom move = 1.58722e-07 2.72417e-08 Iterations, force evaluations = 17 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034065 | 0.034065 | 0.034065 | 0.0 | 73.97 Neigh | 0.0066593 | 0.0066593 | 0.0066593 | 0.0 | 14.46 Comm | 0.0016146 | 0.0016146 | 0.0016146 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.09 Other | | 0.003672 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19507 ave 19507 max 19507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19507 Ave neighs/atom = 168.164 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 : 835069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835069 -384.31952 -384.31952 166.10194 121.05156 94.65585 282.59842 -384.31952 0 835100 -384.32246 -384.32246 47.989391 40.759123 55.419158 47.789892 -384.32246 0 835200 -384.3236 -384.3236 -3.5745402 -0.4157673 -1.1720806 -9.1357725 -384.3236 0 835300 -384.32362 -384.32362 0.39689611 0.65292381 0.67479756 -0.13703305 -384.32362 0 835400 -384.32362 -384.32362 0.67006883 0.79564486 1.5804942 -0.36593252 -384.32362 0 835500 -384.32362 -384.32362 0.45720444 0.55539585 0.60406514 0.21215232 -384.32362 0 835600 -384.32362 -384.32362 0.1621646 0.11038588 0.11378947 0.26231845 -384.32362 0 835700 -384.32362 -384.32362 0.075361267 0.022174888 0.13845455 0.065454363 -384.32362 0 835800 -384.32362 -384.32362 -0.0013457432 0.028664195 -0.01645573 -0.016245695 -384.32362 0 835900 -384.32362 -384.32362 -5.496371e-05 0.017890349 -0.014996713 -0.0030585274 -384.32362 0 836000 -384.32362 -384.32362 -0.0027269978 0.0010124675 -0.0025824207 -0.0066110402 -384.32362 0 836100 -384.32362 -384.32362 0.00029671157 0.00060164242 0.00046999123 -0.00018149895 -384.32362 0 836200 -384.32362 -384.32362 -3.8790875e-08 -6.7805502e-08 1.2378093e-09 -4.9804932e-08 -384.32362 0 836267 -384.32362 -384.32362 -2.7847188e-09 -4.4770268e-09 -1.7754162e-09 -2.1017134e-09 -384.32362 0 Loop time of 1.18287 on 1 procs for 1198 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.31951536 -384.32362368 -384.32362368 Force two-norm initial, final = 0.409286 7.28055e-12 Force max component initial, final = 0.340782 5.39984e-12 Final line search alpha, max atom move = 1 5.39984e-12 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0047 | 1.0047 | 1.0047 | 0.0 | 84.94 Neigh | 0.041122 | 0.041122 | 0.041122 | 0.0 | 3.48 Comm | 0.034369 | 0.034369 | 0.034369 | 0.0 | 2.91 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.09 Other | | 0.1013 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836267 -384.30042 -384.30042 86.600671 -14.009939 23.385633 250.42632 -384.30042 0 836300 -384.30112 -384.30112 -13.613271 -18.238458 -2.9087974 -19.692559 -384.30112 0 836400 -384.30118 -384.30118 0.0048969114 0.6459938 -1.0768772 0.4455741 -384.30118 0 836500 -384.30118 -384.30118 0.024011149 -0.37079159 0.54459559 -0.10177056 -384.30118 0 836600 -384.30118 -384.30118 0.0013888045 0.0016319186 0.00024649755 0.0022879972 -384.30118 0 836700 -384.30118 -384.30118 -9.5212756e-09 -1.8156835e-08 -2.2936316e-08 1.2529323e-08 -384.30118 0 836800 -384.30118 -384.30118 -3.3965924e-09 -2.6615965e-09 -4.1463278e-09 -3.3818529e-09 -384.30118 0 836855 -384.30118 -384.30118 3.0333226e-09 4.4232863e-09 5.4039354e-09 -7.2725398e-10 -384.30118 0 Loop time of 0.629366 on 1 procs for 588 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 = -384.300416933 -384.30117922 -384.30117922 Force two-norm initial, final = 0.312603 9.11034e-12 Force max component initial, final = 0.302084 6.51968e-12 Final line search alpha, max atom move = 1 6.51968e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52899 | 0.52899 | 0.52899 | 0.0 | 84.05 Neigh | 0.025243 | 0.025243 | 0.025243 | 0.0 | 4.01 Comm | 0.018971 | 0.018971 | 0.018971 | 0.0 | 3.01 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.10 Other | | 0.05541 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836855 -384.28621 -384.28621 56.454194 -10.515207 15.326402 164.55139 -384.28621 0 836900 -384.28653 -384.28653 5.2028852 -2.7921749 17.153063 1.2477672 -384.28653 0 837000 -384.28655 -384.28655 -2.1535595 -1.5982773 1.1915914 -6.0539927 -384.28655 0 837100 -384.28655 -384.28655 -0.92772962 0.053826283 -1.6522984 -1.1847168 -384.28655 0 837200 -384.28655 -384.28655 0.59288403 0.98177476 0.026728463 0.77014888 -384.28655 0 837300 -384.28655 -384.28655 0.029163188 0.027623571 0.033998303 0.025867691 -384.28655 0 837400 -384.28655 -384.28655 -8.4140749e-05 -0.00034319787 -0.00074268361 0.00083345924 -384.28655 0 837500 -384.28655 -384.28655 -1.2539577e-07 -1.1258819e-07 -6.0593238e-08 -2.0300588e-07 -384.28655 0 837564 -384.28655 -384.28655 2.9442139e-09 -1.1545851e-08 1.1784187e-08 8.5943066e-09 -384.28655 0 Loop time of 0.683259 on 1 procs for 709 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.286211578 -384.286551937 -384.286551937 Force two-norm initial, final = 0.205627 2.39065e-11 Force max component initial, final = 0.19853 1.4219e-11 Final line search alpha, max atom move = 1 1.4219e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57416 | 0.57416 | 0.57416 | 0.0 | 84.03 Neigh | 0.031313 | 0.031313 | 0.031313 | 0.0 | 4.58 Comm | 0.020579 | 0.020579 | 0.020579 | 0.0 | 3.01 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.09 Other | | 0.05645 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837564 -384.27923 -384.27923 27.807967 -5.6855391 7.4888414 81.620599 -384.27923 0 837600 -384.27932 -384.27932 -0.29921683 2.5725377 -2.9386294 -0.53155875 -384.27932 0 837700 -384.27932 -384.27932 0.066245534 -0.95873672 0.94064432 0.21682901 -384.27932 0 837800 -384.27932 -384.27932 0.024977704 0.0096007607 0.076629019 -0.011296667 -384.27932 0 837900 -384.27932 -384.27932 -0.17389089 -0.031917571 -0.36952638 -0.12022873 -384.27932 0 838000 -384.27932 -384.27932 0.0011565506 -0.016467183 0.0039904044 0.01594643 -384.27932 0 838100 -384.27932 -384.27932 -4.0520633e-06 3.8106145e-05 6.1200921e-05 -0.00011146326 -384.27932 0 838200 -384.27932 -384.27932 -2.3326196e-06 -1.3323795e-06 -4.2170139e-06 -1.4484653e-06 -384.27932 0 838300 -384.27932 -384.27932 -1.5735458e-07 9.1002506e-08 -3.8581647e-07 -1.7724977e-07 -384.27932 0 838334 -384.27932 -384.27932 4.5018026e-09 6.3843982e-09 -1.6149736e-09 8.7359832e-09 -384.27932 0 Loop time of 0.776201 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.279231883 -384.279321283 -384.279321283 Force two-norm initial, final = 0.102195 2.79296e-11 Force max component initial, final = 0.098486 1.0541e-11 Final line search alpha, max atom move = 1 1.0541e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66824 | 0.66824 | 0.66824 | 0.0 | 86.09 Neigh | 0.015866 | 0.015866 | 0.015866 | 0.0 | 2.04 Comm | 0.022487 | 0.022487 | 0.022487 | 0.0 | 2.90 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.10 Other | | 0.06871 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 838334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838334 -384.27884 -384.27884 1.9183358 2.2271905 -0.4181389 3.945956 -384.27884 0 838400 -384.27884 -384.27884 0.19443744 -0.022787315 0.22630036 0.37979928 -384.27884 0 838500 -384.27884 -384.27884 0.27974109 0.1961674 0.20078673 0.44226914 -384.27884 0 838600 -384.27884 -384.27884 0.146588 0.19850463 0.10228576 0.13897361 -384.27884 0 838700 -384.27884 -384.27884 -0.061121029 0.22943931 0.42558131 -0.83838371 -384.27884 0 838800 -384.27884 -384.27884 -0.017713124 -0.015440409 -0.020839447 -0.016859515 -384.27884 0 838900 -384.27884 -384.27884 -0.00082661732 0.0031477318 -0.0067119107 0.0010843269 -384.27884 0 839000 -384.27884 -384.27884 -0.00014713103 0.00057715976 -0.0010418002 2.3247361e-05 -384.27884 0 839100 -384.27884 -384.27884 -4.5715368e-08 5.1313832e-07 -5.1225862e-07 -1.380258e-07 -384.27884 0 839157 -384.27884 -384.27884 -8.7534513e-10 -2.5425162e-09 2.221404e-09 -2.3049232e-09 -384.27884 0 Loop time of 0.832411 on 1 procs for 823 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 = -384.278836303 -384.278842358 -384.278842358 Force two-norm initial, final = 0.00848467 8.96827e-12 Force max component initial, final = 0.0047616 3.06806e-12 Final line search alpha, max atom move = 1 3.06806e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73015 | 0.73015 | 0.73015 | 0.0 | 87.71 Neigh | 0.003423 | 0.003423 | 0.003423 | 0.0 | 0.41 Comm | 0.02334 | 0.02334 | 0.02334 | 0.0 | 2.80 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.10 Other | | 0.07454 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 839157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839157 -384.2857 -384.2857 -26.211074 6.5793439 -8.3648247 -76.847742 -384.2857 0 839200 -384.28578 -384.28578 2.1146753 1.563714 2.4117343 2.3685776 -384.28578 0 839300 -384.28578 -384.28578 -0.127338 -0.29842571 -0.38397594 0.30038765 -384.28578 0 839400 -384.28578 -384.28578 -0.0040670963 -0.19829523 0.10526393 0.080830009 -384.28578 0 839500 -384.28578 -384.28578 -0.0075924295 0.13935161 -0.27948467 0.11735577 -384.28578 0 839600 -384.28578 -384.28578 -0.014672082 0.00092611181 -0.022397865 -0.022544493 -384.28578 0 839700 -384.28578 -384.28578 -8.679666e-06 -3.9084462e-06 -1.8699611e-05 -3.4309413e-06 -384.28578 0 839713 -384.28578 -384.28578 1.0674592e-06 1.5163059e-05 -2.318216e-05 1.122148e-05 -384.28578 0 Loop time of 0.550154 on 1 procs for 556 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.285697119 -384.285780641 -384.285780641 Force two-norm initial, final = 0.0965205 3.87242e-08 Force max component initial, final = 0.0927327 2.79727e-08 Final line search alpha, max atom move = 1 2.79727e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47297 | 0.47297 | 0.47297 | 0.0 | 85.97 Neigh | 0.013453 | 0.013453 | 0.013453 | 0.0 | 2.45 Comm | 0.015784 | 0.015784 | 0.015784 | 0.0 | 2.87 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.09 Other | | 0.04733 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839713 -384.30049 -384.30049 -56.295734 8.4694948 -17.234589 -160.12211 -384.30049 0 839800 -384.30081 -384.30081 -5.0018872 -8.5944783 0.83916907 -7.2503523 -384.30081 0 839900 -384.30082 -384.30082 -0.066536 0.12800933 0.018724309 -0.34634164 -384.30082 0 840000 -384.30082 -384.30082 0.0038868735 0.0063150979 0.0072633341 -0.0019178114 -384.30082 0 840100 -384.30082 -384.30082 4.8697813e-05 0.0029799137 -0.0027806654 -5.3154778e-05 -384.30082 0 840190 -384.30082 -384.30082 4.106098e-05 4.2305919e-05 4.5857108e-05 3.5019913e-05 -384.30082 0 Loop time of 0.479023 on 1 procs for 477 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 = -384.300488374 -384.300818375 -384.300818375 Force two-norm initial, final = 0.199987 8.73045e-08 Force max component initial, final = 0.193209 5.53271e-08 Final line search alpha, max atom move = 1 5.53271e-08 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4126 | 0.4126 | 0.4126 | 0.0 | 86.13 Neigh | 0.010993 | 0.010993 | 0.010993 | 0.0 | 2.29 Comm | 0.013553 | 0.013553 | 0.013553 | 0.0 | 2.83 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.10 Other | | 0.04131 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 840190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840190 -384.3226 -384.3226 -82.776604 12.149332 -24.244159 -236.23498 -384.3226 0 840200 -384.32307 -384.32307 -46.154559 -73.373209 -40.789122 -24.301345 -384.32307 0 840300 -384.32331 -384.32331 -2.2105929 3.8504867 -1.9035012 -8.5787643 -384.32331 0 840400 -384.32332 -384.32332 0.54792463 1.2000532 -0.17351228 0.617233 -384.32332 0 840500 -384.32332 -384.32332 0.4129233 0.11019579 0.20107525 0.92749886 -384.32332 0 840600 -384.32332 -384.32332 0.022710427 0.0070805039 0.028115074 0.032935702 -384.32332 0 840700 -384.32332 -384.32332 -0.0011014289 0.00018780866 -0.00073176096 -0.0027603345 -384.32332 0 840800 -384.32332 -384.32332 -0.00026548697 -0.00028246126 -0.00038086176 -0.00013313788 -384.32332 0 840900 -384.32332 -384.32332 -7.1272176e-05 -7.1223456e-05 -7.0436439e-05 -7.2156631e-05 -384.32332 0 841000 -384.32332 -384.32332 2.4380786e-09 9.7905509e-09 5.4252724e-09 -7.9015875e-09 -384.32332 0 841100 -384.32332 -384.32332 1.4010793e-09 1.6170222e-09 -1.856427e-09 4.4426427e-09 -384.32332 0 841122 -384.32332 -384.32332 -2.9774743e-08 -3.034397e-08 -2.207484e-08 -3.6905419e-08 -384.32332 0 Loop time of 0.952321 on 1 procs for 932 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.322596279 -384.323318958 -384.323318958 Force two-norm initial, final = 0.294892 6.39733e-11 Force max component initial, final = 0.285016 4.4528e-11 Final line search alpha, max atom move = 1 4.4528e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80696 | 0.80696 | 0.80696 | 0.0 | 84.74 Neigh | 0.032925 | 0.032925 | 0.032925 | 0.0 | 3.46 Comm | 0.028019 | 0.028019 | 0.028019 | 0.0 | 2.94 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.03 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.09 Other | | 0.0833 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 Neighbor list builds = 79 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841122 -384.35146 -384.35146 -105.66299 17.480006 -27.837211 -306.63176 -384.35146 0 841200 -384.35268 -384.35268 -2.5205104 -1.8798486 0.70651834 -6.388201 -384.35268 0 841300 -384.35271 -384.35271 0.94737399 -0.079682802 1.939761 0.98204377 -384.35271 0 841400 -384.35271 -384.35271 0.081046386 -0.13346941 0.20792996 0.1686786 -384.35271 0 841500 -384.35271 -384.35271 -0.012422394 -0.033697119 -0.0091102524 0.0055401887 -384.35271 0 841600 -384.35271 -384.35271 -7.7377424e-05 0.0003326172 0.00025794751 -0.00082269698 -384.35271 0 841700 -384.35271 -384.35271 -1.9069235e-06 2.6522702e-05 -2.2422003e-05 -9.8214695e-06 -384.35271 0 841800 -384.35271 -384.35271 9.9539504e-07 -1.346591e-06 4.1485411e-06 1.8423504e-07 -384.35271 0 841900 -384.35271 -384.35271 3.3126092e-08 -1.7401145e-08 -8.7628854e-08 2.0440827e-07 -384.35271 0 841929 -384.35271 -384.35271 6.7475242e-10 1.1515239e-09 -9.7616564e-10 1.848899e-09 -384.35271 0 Loop time of 0.838162 on 1 procs for 807 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.351461743 -384.352705809 -384.352705809 Force two-norm initial, final = 0.382647 4.1471e-12 Force max component initial, final = 0.369885 2.23044e-12 Final line search alpha, max atom move = 1 2.23044e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71635 | 0.71635 | 0.71635 | 0.0 | 85.47 Neigh | 0.022342 | 0.022342 | 0.022342 | 0.0 | 2.67 Comm | 0.024513 | 0.024513 | 0.024513 | 0.0 | 2.92 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.10 Other | | 0.07399 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841929 -384.38784 -384.38784 -130.10347 18.671708 -32.889202 -376.09291 -384.38784 0 841977 -384.38982 -384.38982 38.290491 85.481064 13.27526 16.115149 -384.38982 0 Loop time of 0.0890191 on 1 procs for 48 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 = -384.387840095 -384.389819201 -384.389819201 Force two-norm initial, final = 0.469123 0.106326 Force max component initial, final = 0.453573 0.103057 Final line search alpha, max atom move = 5.54098e-07 5.71036e-08 Iterations, force evaluations = 48 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062005 | 0.062005 | 0.062005 | 0.0 | 69.65 Neigh | 0.016859 | 0.016859 | 0.016859 | 0.0 | 18.94 Comm | 0.0033381 | 0.0033381 | 0.0033381 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.09 Other | | 0.006736 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 841977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841977 -384.4318 -384.4318 -114.70193 102.12283 -23.00016 -423.22845 -384.4318 0 842000 -384.43395 -384.43395 25.592264 -58.776664 71.728122 63.825334 -384.43395 0 842100 -384.43457 -384.43457 -14.424633 20.337381 1.2250314 -64.836313 -384.43457 0 842200 -384.43464 -384.43464 -0.520925 -0.47191332 -0.29991795 -0.79094373 -384.43464 0 842300 -384.43464 -384.43464 -0.39331909 -0.56351804 -0.44832333 -0.1681159 -384.43464 0 842400 -384.43464 -384.43464 0.0076611065 -0.0028409979 -0.00086046759 0.026684785 -384.43464 0 842500 -384.43464 -384.43464 0.042199474 0.031914426 0.036257996 0.058425999 -384.43464 0 842600 -384.43464 -384.43464 0.0045054253 -0.0028965254 -0.0054056553 0.021818457 -384.43464 0 842700 -384.43464 -384.43464 0.00070023689 0.030785047 -0.038684899 0.010000563 -384.43464 0 842718 -384.43464 -384.43464 7.218655e-05 -8.879321e-06 0.00044178591 -0.00021634694 -384.43464 0 Loop time of 0.740864 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 = -384.431800615 -384.434641481 -384.434641481 Force two-norm initial, final = 0.541304 4.16668e-06 Force max component initial, final = 0.510255 7.57958e-07 Final line search alpha, max atom move = 1 7.57958e-07 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62064 | 0.62064 | 0.62064 | 0.0 | 83.77 Neigh | 0.035548 | 0.035548 | 0.035548 | 0.0 | 4.80 Comm | 0.022128 | 0.022128 | 0.022128 | 0.0 | 2.99 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.09 Other | | 0.06169 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 83 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842718 -384.48322 -384.48322 -173.51469 12.632423 -37.149123 -496.02736 -384.48322 0 842800 -384.48658 -384.48658 -5.8583201 1.5301482 -2.6742693 -16.430839 -384.48658 0 842900 -384.48663 -384.48663 -0.00087823261 -0.1036475 0.53374004 -0.43272724 -384.48663 0 843000 -384.48663 -384.48663 0.12044449 0.072829988 0.085938056 0.20256541 -384.48663 0 843100 -384.48663 -384.48663 -0.087641826 -0.020887038 -0.090570035 -0.1514684 -384.48663 0 843200 -384.48663 -384.48663 0.23404645 0.24314444 0.33127156 0.12772336 -384.48663 0 843300 -384.48663 -384.48663 0.0016209393 -0.028756294 -0.013587044 0.047206156 -384.48663 0 843400 -384.48663 -384.48663 -0.0024270094 -0.002587643 -0.0016163271 -0.0030770582 -384.48663 0 843500 -384.48663 -384.48663 -3.1847724e-09 5.353538e-08 2.7108149e-07 -3.3417118e-07 -384.48663 0 843600 -384.48663 -384.48663 -1.1669005e-08 -2.651435e-08 2.5651036e-09 -1.1057768e-08 -384.48663 0 843681 -384.48663 -384.48663 4.6454988e-09 4.8321709e-09 5.977968e-09 3.1263575e-09 -384.48663 0 Loop time of 0.947359 on 1 procs for 963 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.483215556 -384.486628453 -384.486628453 Force two-norm initial, final = 0.618015 1.02518e-11 Force max component initial, final = 0.597864 7.20302e-12 Final line search alpha, max atom move = 1 7.20302e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80937 | 0.80937 | 0.80937 | 0.0 | 85.43 Neigh | 0.028875 | 0.028875 | 0.028875 | 0.0 | 3.05 Comm | 0.027503 | 0.027503 | 0.027503 | 0.0 | 2.90 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.10 Other | | 0.08052 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19483 ave 19483 max 19483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19483 Ave neighs/atom = 167.957 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843681 -384.54074 -384.54074 -189.06627 6.6732683 -34.243834 -539.62824 -384.54074 0 843700 -384.54434 -384.54434 54.168884 52.481353 213.55249 -103.52719 -384.54434 0 843800 -384.54483 -384.54483 -1.8167486 3.1292503 -0.54419708 -8.0352989 -384.54483 0 843900 -384.54485 -384.54485 -0.06732074 0.3927209 -0.50062879 -0.094054329 -384.54485 0 844000 -384.54485 -384.54485 -0.020124733 0.042665596 -0.11130493 0.0082651373 -384.54485 0 844100 -384.54485 -384.54485 -0.0062376126 -0.0031782666 0.034403051 -0.049937622 -384.54485 0 844131 -384.54485 -384.54485 -0.0017642515 -0.016951293 0.0091352977 0.0025232412 -384.54485 0 Loop time of 0.473897 on 1 procs for 450 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 = -384.540736328 -384.544846052 -384.544846052 Force two-norm initial, final = 0.671984 2.43697e-05 Force max component initial, final = 0.650192 2.04129e-05 Final line search alpha, max atom move = 1 2.04129e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37895 | 0.37895 | 0.37895 | 0.0 | 79.96 Neigh | 0.041819 | 0.041819 | 0.041819 | 0.0 | 8.82 Comm | 0.014951 | 0.014951 | 0.014951 | 0.0 | 3.15 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.09 Other | | 0.03766 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844131 -384.60313 -384.60313 -198.92795 -3.4796809 -26.853766 -566.4504 -384.60313 0 844200 -384.60757 -384.60757 9.7600252 -10.98894 10.54527 29.723745 -384.60757 0 844300 -384.60774 -384.60774 0.68740756 0.69632155 0.46572439 0.90017674 -384.60774 0 844400 -384.60774 -384.60774 0.17545613 0.11134337 0.22960709 0.18541792 -384.60774 0 844500 -384.60774 -384.60774 -9.4521712e-05 0.0051816666 -0.0061051459 0.00063991417 -384.60774 0 844600 -384.60774 -384.60774 0.00011614788 0.00010612478 0.00011000934 0.00013230952 -384.60774 0 844700 -384.60774 -384.60774 -1.1007774e-08 1.7866311e-09 6.9083389e-09 -4.1718291e-08 -384.60774 0 844741 -384.60774 -384.60774 2.0523663e-08 2.5394166e-08 2.7787416e-08 8.3894065e-09 -384.60774 0 Loop time of 0.656856 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 = -384.603133969 -384.607742108 -384.607742108 Force two-norm initial, final = 0.705137 4.66322e-11 Force max component initial, final = 0.682261 3.34565e-11 Final line search alpha, max atom move = 1 3.34565e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53452 | 0.53452 | 0.53452 | 0.0 | 81.38 Neigh | 0.047191 | 0.047191 | 0.047191 | 0.0 | 7.18 Comm | 0.020288 | 0.020288 | 0.020288 | 0.0 | 3.09 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.10 Other | | 0.05408 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844741 -384.6681 -384.6681 -201.05427 -18.554201 -13.874924 -570.73369 -384.6681 0 844800 -384.67273 -384.67273 -21.486426 17.861191 -30.184285 -52.136183 -384.67273 0 844900 -384.67285 -384.67285 -1.6105561 1.6413096 -3.4369871 -3.0359907 -384.67285 0 845000 -384.67286 -384.67286 0.14614527 0.15937307 0.14407228 0.13499044 -384.67286 0 845100 -384.67286 -384.67286 -0.019172024 -0.024534774 0.0046518253 -0.037633123 -384.67286 0 845200 -384.67286 -384.67286 0.00062126774 0.00095604008 0.001581352 -0.00067358884 -384.67286 0 845300 -384.67286 -384.67286 3.1068816e-05 -4.4333011e-05 -0.00023175596 0.00036929542 -384.67286 0 845400 -384.67286 -384.67286 8.9399189e-05 0.0001525197 0.00011998501 -4.3071414e-06 -384.67286 0 845500 -384.67286 -384.67286 4.3934388e-06 4.6387317e-06 4.6781529e-06 3.8634318e-06 -384.67286 0 845553 -384.67286 -384.67286 -4.6716892e-10 2.1603846e-09 -5.1879697e-10 -3.0430944e-09 -384.67286 0 Loop time of 0.830734 on 1 procs for 812 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.668098054 -384.67285565 -384.67285565 Force two-norm initial, final = 0.710701 8.3551e-12 Force max component initial, final = 0.687166 3.66479e-12 Final line search alpha, max atom move = 1 3.66479e-12 Iterations, force evaluations = 812 1623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69099 | 0.69099 | 0.69099 | 0.0 | 83.18 Neigh | 0.044858 | 0.044858 | 0.044858 | 0.0 | 5.40 Comm | 0.025208 | 0.025208 | 0.025208 | 0.0 | 3.03 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.10 Other | | 0.06871 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 95 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845553 -384.73228 -384.73228 -193.29672 -38.92895 5.6293162 -546.59052 -384.73228 0 845600 -384.73654 -384.73654 6.6209401 -8.1317714 20.605183 7.3894086 -384.73654 0 845700 -384.73671 -384.73671 1.0900896 2.3083575 -0.23037442 1.1922857 -384.73671 0 845800 -384.73671 -384.73671 0.21358084 -0.15171558 0.45740391 0.3350542 -384.73671 0 845900 -384.73671 -384.73671 0.034290971 0.032992267 0.11998194 -0.050101295 -384.73671 0 846000 -384.73671 -384.73671 -0.0066066845 -0.0082534212 -0.0063244701 -0.0052421622 -384.73671 0 846100 -384.73671 -384.73671 -0.00028197984 -0.00054274903 -0.00021036331 -9.2827193e-05 -384.73671 0 846128 -384.73671 -384.73671 -5.7948276e-06 2.5068014e-05 -3.7150907e-05 -5.3015901e-06 -384.73671 0 Loop time of 0.580478 on 1 procs for 575 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.732279845 -384.736711786 -384.736711786 Force two-norm initial, final = 0.682239 9.88287e-08 Force max component initial, final = 0.657865 4.46967e-08 Final line search alpha, max atom move = 1 4.46967e-08 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47622 | 0.47622 | 0.47622 | 0.0 | 82.04 Neigh | 0.038629 | 0.038629 | 0.038629 | 0.0 | 6.65 Comm | 0.017649 | 0.017649 | 0.017649 | 0.0 | 3.04 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.09 Other | | 0.04733 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 91 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846128 -384.79158 -384.79158 -174.74139 -64.201077 31.694505 -491.7176 -384.79158 0 846200 -384.79546 -384.79546 13.577531 40.688416 -0.53037694 0.57455318 -384.79546 0 846300 -384.79555 -384.79555 -3.1735875 -6.2808262 -1.9435512 -1.2963852 -384.79555 0 846400 -384.79555 -384.79555 -0.15556099 -0.21869026 -0.22214093 -0.025851783 -384.79555 0 846500 -384.79555 -384.79555 -0.19548395 0.30433562 -0.4330843 -0.45770317 -384.79555 0 846600 -384.79555 -384.79555 -0.037813575 -0.065005395 0.033519136 -0.081954467 -384.79555 0 846700 -384.79555 -384.79555 -0.0034730935 0.007406147 -0.013638392 -0.0041870356 -384.79555 0 846800 -384.79555 -384.79555 -0.00085684556 -0.0058144805 0.00063690729 0.0026070365 -384.79555 0 846900 -384.79555 -384.79555 -2.4941093e-06 -2.9215019e-06 -2.5281612e-06 -2.0326646e-06 -384.79555 0 846972 -384.79555 -384.79555 -8.6716837e-10 -1.473507e-09 -1.2866289e-09 1.5863072e-10 -384.79555 0 Loop time of 0.923726 on 1 procs for 844 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.791582122 -384.795545894 -384.795545894 Force two-norm initial, final = 0.618637 5.24538e-12 Force max component initial, final = 0.59163 1.77218e-12 Final line search alpha, max atom move = 1 1.77218e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77767 | 0.77767 | 0.77767 | 0.0 | 84.19 Neigh | 0.035912 | 0.035912 | 0.035912 | 0.0 | 3.89 Comm | 0.02755 | 0.02755 | 0.02755 | 0.0 | 2.98 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.10 Other | | 0.08153 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846972 -384.84199 -384.84199 -145.55957 -96.607673 63.302251 -403.37329 -384.84199 0 846998 -384.84451 -384.84451 46.588638 33.904446 58.548015 47.313453 -384.84451 0 Loop time of 0.059689 on 1 procs for 26 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.841993983 -384.844507576 -384.844507576 Force two-norm initial, final = 0.521747 0.101658 Force max component initial, final = 0.485201 0.0703938 Final line search alpha, max atom move = 6.40953e-07 4.51191e-08 Iterations, force evaluations = 26 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042727 | 0.042727 | 0.042727 | 0.0 | 71.58 Neigh | 0.010245 | 0.010245 | 0.010245 | 0.0 | 17.16 Comm | 0.0021784 | 0.0021784 | 0.0021784 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.09 Other | | 0.004483 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 846998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846998 -384.878 -384.878 -57.232229 -90.349492 155.19501 -236.54221 -384.878 0 847000 -384.8781 -384.8781 -27.7499 -46.005373 -40.551301 3.3069748 -384.8781 0 847100 -384.87983 -384.87983 4.6581491 3.5987381 5.5111066 4.8646026 -384.87983 0 847200 -384.87988 -384.87988 1.2477432 4.5087102 -1.0695312 0.30405075 -384.87988 0 847300 -384.87988 -384.87988 0.39775955 0.41395119 0.2179341 0.56139336 -384.87988 0 847400 -384.87988 -384.87988 0.16016669 0.18898853 0.34704575 -0.055534211 -384.87988 0 847500 -384.87989 -384.87989 0.12959863 0.2222479 0.069517406 0.097030584 -384.87989 0 847600 -384.87989 -384.87989 0.25794795 0.025924882 0.37393737 0.3739816 -384.87989 0 847700 -384.87989 -384.87989 0.049633182 0.062690555 0.02309188 0.063117109 -384.87989 0 847762 -384.87989 -384.87989 0.029766742 -0.041820997 0.038144222 0.092977 -384.87989 0 Loop time of 0.765935 on 1 procs for 764 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.87800316 -384.879885149 -384.879885149 Force two-norm initial, final = 0.36943 0.000131618 Force max component initial, final = 0.284448 0.000111831 Final line search alpha, max atom move = 1 0.000111831 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64956 | 0.64956 | 0.64956 | 0.0 | 84.81 Neigh | 0.028422 | 0.028422 | 0.028422 | 0.0 | 3.71 Comm | 0.022302 | 0.022302 | 0.022302 | 0.0 | 2.91 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.09 Other | | 0.06479 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847762 -384.89844 -384.89844 -56.712124 -144.40984 130.00453 -155.73107 -384.89844 0 847800 -384.89884 -384.89884 -1.763016 0.11310549 -2.4662059 -2.9359476 -384.89884 0 847900 -384.89887 -384.89887 1.3524378 1.9454791 0.35050762 1.7613268 -384.89887 0 848000 -384.89887 -384.89887 0.40578615 0.39255068 0.34366809 0.48113968 -384.89887 0 848100 -384.89887 -384.89887 0.28746441 0.35320595 0.34892555 0.16026175 -384.89887 0 848200 -384.89887 -384.89887 0.18148211 0.052494218 0.35163449 0.14031762 -384.89887 0 848300 -384.89887 -384.89887 0.063873525 0.14274303 0.052360432 -0.003482887 -384.89887 0 848400 -384.89887 -384.89887 0.19238258 0.50964825 0.098958484 -0.031458979 -384.89887 0 848500 -384.89887 -384.89887 0.015931749 0.02926614 0.0098687199 0.0086603881 -384.89887 0 848600 -384.89887 -384.89887 -0.00025082071 6.6460832e-05 -0.00090772025 8.879729e-05 -384.89887 0 848700 -384.89887 -384.89887 -1.0849004e-07 8.5096136e-07 -3.3062287e-06 2.1297972e-06 -384.89887 0 848734 -384.89887 -384.89887 -9.2766539e-07 -1.1110659e-06 -6.4513786e-07 -1.0267925e-06 -384.89887 0 Loop time of 0.915022 on 1 procs for 972 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.898443127 -384.89886948 -384.89886948 Force two-norm initial, final = 0.304172 2.1564e-09 Force max component initial, final = 0.187254 1.33615e-09 Final line search alpha, max atom move = 1 1.33615e-09 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79657 | 0.79657 | 0.79657 | 0.0 | 87.05 Neigh | 0.012906 | 0.012906 | 0.012906 | 0.0 | 1.41 Comm | 0.026285 | 0.026285 | 0.026285 | 0.0 | 2.87 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.10 Other | | 0.07817 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19570 ave 19570 max 19570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19570 Ave neighs/atom = 168.707 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 : 848734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848734 -384.90251 -384.90251 -11.138251 -158.09017 154.84461 -30.169187 -384.90251 0 848800 -384.90259 -384.90259 0.90757503 3.2966484 -0.20385892 -0.3700644 -384.90259 0 848900 -384.90259 -384.90259 -0.0054814557 -0.10643174 -0.12387549 0.21386286 -384.90259 0 849000 -384.90259 -384.90259 0.00070712054 0.00044230709 0.00083261329 0.00084644124 -384.90259 0 849100 -384.90259 -384.90259 2.0307658e-07 7.5840198e-08 3.3323744e-07 2.001521e-07 -384.90259 0 849200 -384.90259 -384.90259 1.020471e-08 1.1357969e-08 1.5819525e-09 1.7674208e-08 -384.90259 0 849252 -384.90259 -384.90259 -6.1910881e-09 -1.2189893e-08 -5.6611599e-09 -7.2221116e-10 -384.90259 0 Loop time of 0.515536 on 1 procs for 518 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.902506702 -384.902594761 -384.902594761 Force two-norm initial, final = 0.268952 1.63628e-11 Force max component initial, final = 0.190076 1.46604e-11 Final line search alpha, max atom move = 1 1.46604e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44885 | 0.44885 | 0.44885 | 0.0 | 87.07 Neigh | 0.0060182 | 0.0060182 | 0.0060182 | 0.0 | 1.17 Comm | 0.014504 | 0.014504 | 0.014504 | 0.0 | 2.81 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.10 Other | | 0.04556 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849252 -384.8936 -384.8936 27.413892 -161.17144 168.63684 74.776272 -384.8936 0 849300 -384.89375 -384.89375 -0.3736355 0.090124115 -0.62234254 -0.58868808 -384.89375 0 849400 -384.89375 -384.89375 -0.1174266 0.037443282 -0.036411284 -0.35331181 -384.89375 0 849500 -384.89376 -384.89376 -0.070322182 -0.1902407 -0.26968461 0.24895876 -384.89376 0 849600 -384.89376 -384.89376 0.0055842765 0.00759468 0.0078548139 0.0013033354 -384.89376 0 849698 -384.89376 -384.89376 -0.00078189258 -0.00025533074 -0.0012038129 -0.00088653408 -384.89376 0 Loop time of 0.449402 on 1 procs for 446 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.893602154 -384.893755077 -384.893755077 Force two-norm initial, final = 0.295719 1.82824e-06 Force max component initial, final = 0.202754 1.44698e-06 Final line search alpha, max atom move = 1 1.44698e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3874 | 0.3874 | 0.3874 | 0.0 | 86.20 Neigh | 0.0092747 | 0.0092747 | 0.0092747 | 0.0 | 2.06 Comm | 0.013029 | 0.013029 | 0.013029 | 0.0 | 2.90 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.10 Other | | 0.03917 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 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 : 849698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849698 -384.87594 -384.87594 54.76753 -153.91756 169.93237 148.28778 -384.87594 0 849700 -384.87602 -384.87602 -14.926057 3.1750288 -7.0690568 -40.884142 -384.87602 0 849800 -384.87631 -384.87631 -0.21075898 -3.3258257 0.2547304 2.4388184 -384.87631 0 849900 -384.87631 -384.87631 0.018374508 -0.29994746 0.047647256 0.30742373 -384.87631 0 850000 -384.87631 -384.87631 0.013819662 -0.044579407 0.037832136 0.048206257 -384.87631 0 850100 -384.87631 -384.87631 -0.030052145 -0.02571436 -0.040744376 -0.023697699 -384.87631 0 850200 -384.87631 -384.87631 -0.00058418965 -0.0019095148 0.0010945153 -0.00093756945 -384.87631 0 850300 -384.87631 -384.87631 -0.00010412003 -0.00074147251 -1.8193154e-05 0.00044730558 -384.87631 0 850400 -384.87631 -384.87631 -3.3260627e-06 -1.4618713e-05 3.4831619e-06 1.1573626e-06 -384.87631 0 850500 -384.87631 -384.87631 1.180852e-07 1.7683656e-07 6.0347152e-08 1.170719e-07 -384.87631 0 850519 -384.87631 -384.87631 2.2958706e-08 1.2741652e-09 2.4877999e-08 4.2723954e-08 -384.87631 0 Loop time of 0.867413 on 1 procs for 821 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 = -384.875939637 -384.876312709 -384.876312709 Force two-norm initial, final = 0.332094 5.96553e-11 Force max component initial, final = 0.204319 5.13648e-11 Final line search alpha, max atom move = 1 5.13648e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74833 | 0.74833 | 0.74833 | 0.0 | 86.27 Neigh | 0.019852 | 0.019852 | 0.019852 | 0.0 | 2.29 Comm | 0.023828 | 0.023828 | 0.023828 | 0.0 | 2.75 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.10 Other | | 0.07436 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850519 -384.85378 -384.85378 70.164866 -137.3857 160.53148 187.34882 -384.85378 0 850600 -384.85431 -384.85431 8.7532981 16.854512 -4.5435034 13.948886 -384.85431 0 850700 -384.85432 -384.85432 -0.049122329 0.18124605 -0.4819948 0.15338176 -384.85432 0 850800 -384.85432 -384.85432 0.006384802 0.013128369 0.011440624 -0.0054145874 -384.85432 0 850900 -384.85432 -384.85432 -1.6026217e-06 -4.7695139e-05 4.8219369e-05 -5.3320947e-06 -384.85432 0 850908 -384.85432 -384.85432 2.8295706e-06 5.4782683e-05 4.5274932e-05 -9.1568903e-05 -384.85432 0 Loop time of 0.375791 on 1 procs for 389 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 = -384.853779668 -384.854317328 -384.854317328 Force two-norm initial, final = 0.345286 1.39782e-07 Force max component initial, final = 0.225276 1.10095e-07 Final line search alpha, max atom move = 1 1.10095e-07 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31763 | 0.31763 | 0.31763 | 0.0 | 84.52 Neigh | 0.016727 | 0.016727 | 0.016727 | 0.0 | 4.45 Comm | 0.010697 | 0.010697 | 0.010697 | 0.0 | 2.85 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.09 Other | | 0.03031 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 850908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850908 -384.83084 -384.83084 74.231753 -114.9227 141.5471 196.07085 -384.83084 0 851000 -384.8314 -384.8314 -4.0329317 -3.5290508 -4.4350605 -4.1346838 -384.8314 0 851100 -384.8314 -384.8314 -0.076295302 0.012977724 -0.076949071 -0.16491456 -384.8314 0 851200 -384.8314 -384.8314 0.057270518 0.0019955844 0.08841868 0.081397289 -384.8314 0 851300 -384.8314 -384.8314 0.0015874859 -0.023211683 0.011977242 0.015996898 -384.8314 0 851400 -384.8314 -384.8314 1.7130996e-06 0.00079771625 0.00043383093 -0.0012264079 -384.8314 0 851500 -384.8314 -384.8314 1.9405239e-06 -4.9102441e-05 9.6768161e-05 -4.1844148e-05 -384.8314 0 851600 -384.8314 -384.8314 9.0737809e-07 2.1194103e-06 1.7221724e-06 -1.1194484e-06 -384.8314 0 851700 -384.8314 -384.8314 -1.0193373e-08 -4.9034287e-09 -1.1362687e-08 -1.4314003e-08 -384.8314 0 851726 -384.8314 -384.8314 -1.9467324e-08 -1.081587e-08 -1.612525e-08 -3.1460853e-08 -384.8314 0 Loop time of 0.766406 on 1 procs for 818 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.830843161 -384.831403 -384.831403 Force two-norm initial, final = 0.328417 4.53116e-11 Force max component initial, final = 0.235785 3.78295e-11 Final line search alpha, max atom move = 1 3.78295e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65637 | 0.65637 | 0.65637 | 0.0 | 85.64 Neigh | 0.026424 | 0.026424 | 0.026424 | 0.0 | 3.45 Comm | 0.021441 | 0.021441 | 0.021441 | 0.0 | 2.80 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.10 Other | | 0.06125 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 63 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851726 -384.8099 -384.8099 69.235412 -87.940913 116.70322 178.94393 -384.8099 0 851800 -384.81035 -384.81035 -2.2152175 -6.8580672 -3.7771647 3.9895793 -384.81035 0 851900 -384.81036 -384.81036 1.9142236 1.8157358 2.8460295 1.0809056 -384.81036 0 852000 -384.81036 -384.81036 0.18071551 0.45825419 0.52833866 -0.44444633 -384.81036 0 852100 -384.81036 -384.81036 -0.059288581 -0.17932527 -0.11002119 0.11148072 -384.81036 0 852200 -384.81036 -384.81036 -0.018446976 -0.018238094 -0.0095783458 -0.027524487 -384.81036 0 852300 -384.81036 -384.81036 -0.0030035235 -0.0021552005 -0.003565819 -0.003289551 -384.81036 0 852400 -384.81036 -384.81036 -0.00011549892 -0.00026178217 -0.00022318606 0.00013847149 -384.81036 0 852500 -384.81036 -384.81036 1.3768912e-09 -5.2964632e-09 3.8387741e-09 5.5883627e-09 -384.81036 0 852561 -384.81036 -384.81036 -1.6458982e-08 -2.0969322e-08 -1.3654812e-08 -1.4752811e-08 -384.81036 0 Loop time of 0.878885 on 1 procs for 835 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.809904369 -384.810357581 -384.810357581 Force two-norm initial, final = 0.283923 3.57781e-11 Force max component initial, final = 0.215211 2.52264e-11 Final line search alpha, max atom move = 1 2.52264e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75887 | 0.75887 | 0.75887 | 0.0 | 86.34 Neigh | 0.019166 | 0.019166 | 0.019166 | 0.0 | 2.18 Comm | 0.024457 | 0.024457 | 0.024457 | 0.0 | 2.78 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.10 Other | | 0.07532 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852561 -384.79419 -384.79419 52.258807 -65.157243 83.922751 138.01091 -384.79419 0 852587 -384.79443 -384.79443 33.28396 50.090003 3.7122896 46.049586 -384.79443 0 Loop time of 0.0543821 on 1 procs for 26 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 = -384.794190313 -384.794434478 -384.794434478 Force two-norm initial, final = 0.214342 0.0822769 Force max component initial, final = 0.165998 0.0602608 Final line search alpha, max atom move = 1.10614e-06 6.66568e-08 Iterations, force evaluations = 26 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038344 | 0.038344 | 0.038344 | 0.0 | 70.51 Neigh | 0.010311 | 0.010311 | 0.010311 | 0.0 | 18.96 Comm | 0.001935 | 0.001935 | 0.001935 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.07 Other | | 0.003756 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 852587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852587 -384.78453 -384.78453 65.444273 10.184381 54.420637 131.7278 -384.78453 0 852600 -384.78464 -384.78464 -21.411353 -35.405442 -3.7234083 -25.105209 -384.78464 0 852700 -384.7847 -384.7847 0.18222479 0.16496162 0.082443857 0.2992689 -384.7847 0 852800 -384.7847 -384.7847 -1.7181974 -0.55176708 -2.0829691 -2.5198559 -384.7847 0 852900 -384.7847 -384.7847 -0.00010588631 -0.003599521 -0.00027788445 0.0035597465 -384.7847 0 853000 -384.7847 -384.7847 -6.5724128e-06 -0.00044351457 0.00020226842 0.00022152891 -384.7847 0 853100 -384.7847 -384.7847 -8.4860554e-09 -9.7687146e-09 6.6988371e-09 -2.2388289e-08 -384.7847 0 853152 -384.7847 -384.7847 -3.2535148e-09 -3.165548e-09 -3.8263288e-09 -2.7686678e-09 -384.7847 0 Loop time of 0.641079 on 1 procs for 565 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.784532011 -384.784698901 -384.784698901 Force two-norm initial, final = 0.17462 7.64157e-12 Force max component initial, final = 0.158445 4.60283e-12 Final line search alpha, max atom move = 1 4.60283e-12 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54049 | 0.54049 | 0.54049 | 0.0 | 84.31 Neigh | 0.024702 | 0.024702 | 0.024702 | 0.0 | 3.85 Comm | 0.018703 | 0.018703 | 0.018703 | 0.0 | 2.92 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.09 Other | | 0.05646 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853152 -384.78141 -384.78141 10.96313 -12.959026 17.218065 28.63035 -384.78141 0 853200 -384.78142 -384.78142 -0.25489253 0.41285813 -0.88713895 -0.29039678 -384.78142 0 853300 -384.78142 -384.78142 0.054586301 -0.53551845 0.25294782 0.44632952 -384.78142 0 853400 -384.78143 -384.78143 -0.049208894 -0.31195777 0.11600253 0.048328558 -384.78143 0 853500 -384.78143 -384.78143 -0.27006689 -0.10439885 -0.50958417 -0.19621764 -384.78143 0 853600 -384.78143 -384.78143 0.050408741 -0.11775604 0.16735027 0.10163199 -384.78143 0 853700 -384.78143 -384.78143 0.0037258047 0.0097062947 0.0083782514 -0.0069071319 -384.78143 0 853800 -384.78143 -384.78143 0.0012998061 0.0013920659 0.0015995198 0.00090783247 -384.78143 0 853900 -384.78143 -384.78143 1.265689e-05 1.3214957e-05 1.1019619e-05 1.3736095e-05 -384.78143 0 853938 -384.78143 -384.78143 -1.8204009e-08 -8.7035221e-08 -2.7182323e-08 5.9605516e-08 -384.78143 0 Loop time of 0.876037 on 1 procs for 786 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.781409303 -384.781425209 -384.781425209 Force two-norm initial, final = 0.0444922 1.3412e-10 Force max component initial, final = 0.0344403 1.04702e-10 Final line search alpha, max atom move = 1 1.04702e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76551 | 0.76551 | 0.76551 | 0.0 | 87.38 Neigh | 0.0054471 | 0.0054471 | 0.0054471 | 0.0 | 0.62 Comm | 0.024142 | 0.024142 | 0.024142 | 0.0 | 2.76 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.03 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.10 Other | | 0.07984 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 853938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853938 -384.78454 -384.78454 -9.5028494 13.580935 -14.215827 -27.873656 -384.78454 0 854000 -384.78455 -384.78455 -0.51845838 0.61087952 0.62489308 -2.7911477 -384.78455 0 854100 -384.78455 -384.78455 -0.18349115 -0.025869039 -0.48096143 -0.043642968 -384.78455 0 854200 -384.78455 -384.78455 -0.23269786 0.20665142 -0.74196265 -0.16278234 -384.78455 0 854300 -384.78456 -384.78456 0.00045183354 0.017915044 0.013388655 -0.029948198 -384.78456 0 854339 -384.78456 -384.78456 0.014293851 -0.0399099 -0.026310025 0.10910148 -384.78456 0 Loop time of 0.469811 on 1 procs for 401 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.784540199 -384.784555046 -384.784555046 Force two-norm initial, final = 0.042388 0.000143781 Force max component initial, final = 0.0335306 0.000131246 Final line search alpha, max atom move = 1 0.000131246 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40683 | 0.40683 | 0.40683 | 0.0 | 86.60 Neigh | 0.0067403 | 0.0067403 | 0.0067403 | 0.0 | 1.43 Comm | 0.012966 | 0.012966 | 0.012966 | 0.0 | 2.76 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.10 Other | | 0.04269 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 854339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854339 -384.79392 -384.79392 -29.557999 39.701499 -45.197262 -83.178235 -384.79392 0 854400 -384.79402 -384.79402 1.8892316 4.1317397 -3.9178211 5.4537761 -384.79402 0 854500 -384.79402 -384.79402 0.70203316 0.22628137 1.1496836 0.73013454 -384.79402 0 854600 -384.79402 -384.79402 0.15945659 0.30042084 0.22474147 -0.046792556 -384.79402 0 854700 -384.79402 -384.79402 0.054832057 0.023661468 0.087156941 0.053677763 -384.79402 0 854800 -384.79402 -384.79402 -0.0023627521 -0.0020831851 -0.0032934414 -0.0017116297 -384.79402 0 854900 -384.79402 -384.79402 -8.6069409e-06 -9.0010457e-06 -7.0444226e-06 -9.7753543e-06 -384.79402 0 855000 -384.79402 -384.79402 1.3993612e-07 -6.6612028e-07 7.1383534e-07 3.7209329e-07 -384.79402 0 855100 -384.79402 -384.79402 3.9785413e-09 6.4857868e-08 -1.9475906e-08 -3.3446338e-08 -384.79402 0 855137 -384.79402 -384.79402 -7.7862426e-09 -6.1445574e-09 -8.1889859e-09 -9.0251845e-09 -384.79402 0 Loop time of 0.882163 on 1 procs for 798 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.79391881 -384.794024342 -384.794024342 Force two-norm initial, final = 0.126586 1.89564e-11 Force max component initial, final = 0.100058 1.08572e-11 Final line search alpha, max atom move = 1 1.08572e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75875 | 0.75875 | 0.75875 | 0.0 | 86.01 Neigh | 0.019432 | 0.019432 | 0.019432 | 0.0 | 2.20 Comm | 0.0249 | 0.0249 | 0.0249 | 0.0 | 2.82 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.10 Other | | 0.07807 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 39 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855137 -384.80969 -384.80969 -50.278299 64.389582 -81.253323 -133.97116 -384.80969 0 855200 -384.80995 -384.80995 -0.69256381 -2.60009 -0.19918299 0.72158159 -384.80995 0 855300 -384.80995 -384.80995 -0.38076888 0.23758475 -0.97989126 -0.40000014 -384.80995 0 855400 -384.80995 -384.80995 -0.0076471171 0.0075891977 -0.0020192389 -0.02851131 -384.80995 0 855500 -384.80995 -384.80995 -0.0011943837 -0.0066408045 -0.02903028 0.032087933 -384.80995 0 855552 -384.80995 -384.80995 0.0048895235 0.013238888 0.0053775753 -0.0039478929 -384.80995 0 Loop time of 0.45786 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 = energy tolerance Energy initial, next-to-last, final = -384.809687097 -384.809952889 -384.809952889 Force two-norm initial, final = 0.208427 1.78853e-05 Force max component initial, final = 0.161151 1.59215e-05 Final line search alpha, max atom move = 1 1.59215e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38643 | 0.38643 | 0.38643 | 0.0 | 84.40 Neigh | 0.017565 | 0.017565 | 0.017565 | 0.0 | 3.84 Comm | 0.013258 | 0.013258 | 0.013258 | 0.0 | 2.90 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.10 Other | | 0.04007 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855552 -384.83004 -384.83004 -64.175078 86.915541 -109.60557 -169.8352 -384.83004 0 855600 -384.83045 -384.83045 -0.52493126 -3.7890156 5.6539143 -3.4396925 -384.83045 0 855700 -384.83047 -384.83047 0.54594891 0.98664934 0.28240365 0.36879372 -384.83047 0 855800 -384.83047 -384.83047 -0.27499842 -0.25411323 -0.21541217 -0.35546986 -384.83047 0 855900 -384.83047 -384.83047 -0.00011221302 -0.0025188204 0.00077281442 0.0014093669 -384.83047 0 856000 -384.83047 -384.83047 -4.8132205e-05 -5.566596e-05 -4.0149866e-05 -4.858079e-05 -384.83047 0 856100 -384.83047 -384.83047 -1.1722606e-07 -8.881603e-08 -9.3417172e-08 -1.6944498e-07 -384.83047 0 856200 -384.83047 -384.83047 5.8542812e-08 4.173829e-08 7.4665164e-08 5.9224982e-08 -384.83047 0 856300 -384.83047 -384.83047 -1.4875456e-08 -9.033395e-09 -2.0271917e-09 -3.3565783e-08 -384.83047 0 856334 -384.83047 -384.83047 8.0549956e-09 3.3038007e-09 6.7460081e-09 1.4115178e-08 -384.83047 0 Loop time of 0.899685 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 = -384.830035554 -384.830468813 -384.830468813 Force two-norm initial, final = 0.270446 1.98567e-11 Force max component initial, final = 0.204276 1.69791e-11 Final line search alpha, max atom move = 1 1.69791e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76265 | 0.76265 | 0.76265 | 0.0 | 84.77 Neigh | 0.029939 | 0.029939 | 0.029939 | 0.0 | 3.33 Comm | 0.025994 | 0.025994 | 0.025994 | 0.0 | 2.89 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.10 Other | | 0.08001 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856334 -384.85226 -384.85226 -68.512335 111.36163 -131.78773 -185.1109 -384.85226 0 856400 -384.85278 -384.85278 15.1517 0.7462813 23.544306 21.164514 -384.85278 0 856500 -384.85279 -384.85279 0.059901807 0.08212402 0.024189641 0.073391762 -384.85279 0 856600 -384.85279 -384.85279 0.25555933 0.2236192 0.37470611 0.16835269 -384.85279 0 856700 -384.85279 -384.85279 -0.19423657 0.3228654 -0.4772609 -0.42831422 -384.85279 0 856800 -384.85279 -384.85279 -0.0070805191 -0.0016595809 -0.057923665 0.038341689 -384.85279 0 856900 -384.85279 -384.85279 0.015600089 0.022384394 0.011152262 0.013263611 -384.85279 0 857000 -384.85279 -384.85279 -0.00069794398 0.00094760703 -0.0013246737 -0.0017167653 -384.85279 0 857045 -384.85279 -384.85279 4.3917851e-06 7.8037103e-05 -9.5265583e-05 3.0403836e-05 -384.85279 0 Loop time of 0.787209 on 1 procs for 711 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.852255095 -384.852788357 -384.852788357 Force two-norm initial, final = 0.310492 1.37651e-06 Force max component initial, final = 0.22263 2.65784e-07 Final line search alpha, max atom move = 1 2.65784e-07 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66461 | 0.66461 | 0.66461 | 0.0 | 84.43 Neigh | 0.029123 | 0.029123 | 0.029123 | 0.0 | 3.70 Comm | 0.022852 | 0.022852 | 0.022852 | 0.0 | 2.90 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.10 Other | | 0.0697 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857045 -384.87367 -384.87367 -64.636945 133.74828 -150.98642 -176.6727 -384.87367 0 857100 -384.87451 -384.87451 -6.1852682 -0.90642773 6.5877252 -24.237102 -384.87451 0 857200 -384.87453 -384.87453 -0.23573195 -1.0684862 -0.41048216 0.77177252 -384.87453 0 857300 -384.87453 -384.87453 -0.88878791 -0.49711793 -0.83409383 -1.335152 -384.87453 0 857400 -384.87453 -384.87453 -0.064699188 -0.068301457 0.014222586 -0.14001869 -384.87453 0 857500 -384.87453 -384.87453 -0.02485158 -0.026207597 -0.015008686 -0.033338458 -384.87453 0 857576 -384.87453 -384.87453 1.9155128e-05 -8.5516673e-05 0.00068752573 -0.00054454367 -384.87453 0 Loop time of 0.574557 on 1 procs for 531 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.873672225 -384.874527548 -384.874527548 Force two-norm initial, final = 0.32791 1.52594e-06 Force max component initial, final = 0.212461 8.26888e-07 Final line search alpha, max atom move = 1 8.26888e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48721 | 0.48721 | 0.48721 | 0.0 | 84.80 Neigh | 0.020063 | 0.020063 | 0.020063 | 0.0 | 3.49 Comm | 0.016582 | 0.016582 | 0.016582 | 0.0 | 2.89 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.10 Other | | 0.05004 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857576 -384.89107 -384.89107 -50.321729 150.70229 -161.50792 -140.15955 -384.89107 0 857600 -384.8914 -384.8914 0.36475842 -3.460608 -4.5044084 9.0592916 -384.8914 0 857700 -384.89143 -384.89143 -0.032455385 -0.13631979 -0.075902388 0.11485602 -384.89143 0 857800 -384.89143 -384.89143 -0.0013654443 -0.052237087 0.038036913 0.010103841 -384.89143 0 857900 -384.89143 -384.89143 -0.0039256737 0.064075867 -0.048567041 -0.027285848 -384.89143 0 858000 -384.89143 -384.89143 -3.1952229e-05 0.01707985 -0.014527365 -0.0026483412 -384.89143 0 858025 -384.89143 -384.89143 0.00020968305 -0.00023754795 5.8850705e-05 0.00080774639 -384.89143 0 Loop time of 0.548284 on 1 procs for 449 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.891070131 -384.891426601 -384.891426601 Force two-norm initial, final = 0.318199 2.06972e-06 Force max component initial, final = 0.194206 9.71367e-07 Final line search alpha, max atom move = 1 9.71367e-07 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45548 | 0.45548 | 0.45548 | 0.0 | 83.07 Neigh | 0.02437 | 0.02437 | 0.02437 | 0.0 | 4.44 Comm | 0.016777 | 0.016777 | 0.016777 | 0.0 | 3.06 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.10 Other | | 0.05102 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858025 -384.90028 -384.90028 -26.939762 157.69132 -164.69196 -73.818645 -384.90028 0 858100 -384.90043 -384.90043 -3.9385111 -5.2394575 -1.3088252 -5.2672505 -384.90043 0 858200 -384.90043 -384.90043 0.82895928 -0.3016558 1.0485711 1.7399625 -384.90043 0 858300 -384.90043 -384.90043 0.2590268 0.28943199 0.0465879 0.44106052 -384.90043 0 858400 -384.90043 -384.90043 -0.067647694 0.0069151007 -0.16062428 -0.049233903 -384.90043 0 858500 -384.90043 -384.90043 -0.0017086343 -0.023056372 0.024867994 -0.0069375252 -384.90043 0 858600 -384.90043 -384.90043 -7.266714e-05 -1.0203767e-05 -9.872325e-05 -0.0001090744 -384.90043 0 858700 -384.90043 -384.90043 -3.9597983e-05 -8.0332677e-05 2.7330724e-07 -3.873458e-05 -384.90043 0 858800 -384.90043 -384.90043 3.6670244e-08 -2.639267e-08 -9.8087086e-08 2.3449049e-07 -384.90043 0 858810 -384.90043 -384.90043 8.8081219e-10 6.9325615e-09 -5.4465377e-09 1.1564128e-09 -384.90043 0 Loop time of 0.815333 on 1 procs for 785 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.900278239 -384.900429834 -384.900429834 Force two-norm initial, final = 0.289343 1.30921e-11 Force max component initial, final = 0.198022 8.3324e-12 Final line search alpha, max atom move = 1 8.3324e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70876 | 0.70876 | 0.70876 | 0.0 | 86.93 Neigh | 0.006187 | 0.006187 | 0.006187 | 0.0 | 0.76 Comm | 0.023498 | 0.023498 | 0.023498 | 0.0 | 2.88 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.10 Other | | 0.07591 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858810 -384.89675 -384.89675 11.267644 158.66276 -155.28442 30.424586 -384.89675 0 858900 -384.89684 -384.89684 -0.21919403 0.16343168 -0.45001861 -0.37099516 -384.89684 0 859000 -384.89684 -384.89684 0.49565644 0.43647318 1.4024102 -0.35191406 -384.89684 0 859100 -384.89684 -384.89684 0.10464293 0.073205795 -0.077882938 0.31860594 -384.89684 0 859200 -384.89684 -384.89684 -0.00083393514 0.0010661756 0.00061748711 -0.0041854681 -384.89684 0 859300 -384.89684 -384.89684 -4.6037446e-06 -3.205843e-06 -5.6142477e-06 -4.991143e-06 -384.89684 0 859400 -384.89684 -384.89684 -2.7284702e-07 -2.52097e-07 -2.0722339e-07 -3.5922069e-07 -384.89684 0 859500 -384.89684 -384.89684 2.4949536e-08 2.0571834e-08 2.5505906e-08 2.8770868e-08 -384.89684 0 859509 -384.89684 -384.89684 -1.3997927e-09 -2.5366264e-09 1.9516847e-10 -1.8579202e-09 -384.89684 0 Loop time of 0.715813 on 1 procs for 699 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.896753855 -384.896841657 -384.896841657 Force two-norm initial, final = 0.269855 8.18222e-12 Force max component initial, final = 0.190765 3.049e-12 Final line search alpha, max atom move = 1 3.049e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62245 | 0.62245 | 0.62245 | 0.0 | 86.96 Neigh | 0.0062549 | 0.0062549 | 0.0062549 | 0.0 | 0.87 Comm | 0.020582 | 0.020582 | 0.020582 | 0.0 | 2.88 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.10 Other | | 0.06566 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 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 : 859509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859509 -384.87823 -384.87823 55.614468 146.59524 -136.4645 156.71266 -384.87823 0 859517 -384.87856 -384.87856 -20.570759 -33.717262 -16.525829 -11.469185 -384.87856 0 Loop time of 0.0274639 on 1 procs for 8 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.878232733 -384.878558022 -384.878558022 Force two-norm initial, final = 0.310684 0.0499356 Force max component initial, final = 0.188423 0.040534 Final line search alpha, max atom move = 3.63842e-06 1.4748e-07 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02075 | 0.02075 | 0.02075 | 0.0 | 75.55 Neigh | 0.0036032 | 0.0036032 | 0.0036032 | 0.0 | 13.12 Comm | 0.000983 | 0.000983 | 0.000983 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.08 Other | | 0.002107 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4300 ave 4300 max 4300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 7 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859517 -384.84242 -384.84242 88.27102 96.478341 -123.57651 291.91123 -384.84242 0 859600 -384.84397 -384.84397 -4.4560715 -1.2971422 -4.4120641 -7.6590083 -384.84397 0 859700 -384.84404 -384.84404 0.30558824 0.60165456 0.70901957 -0.39390941 -384.84404 0 859800 -384.84404 -384.84404 0.36633324 0.27766645 0.39688079 0.42445247 -384.84404 0 859900 -384.84404 -384.84404 0.0019265428 -0.0011657087 0.0036832351 0.003262102 -384.84404 0 860000 -384.84404 -384.84404 0.0063746823 -0.016054642 0.021930158 0.013248531 -384.84404 0 860100 -384.84404 -384.84404 0.0009274002 -0.00050578859 0.0039762346 -0.00068824537 -384.84404 0 860200 -384.84404 -384.84404 0.00019003893 0.00018963721 0.00020774048 0.00017273911 -384.84404 0 860294 -384.84404 -384.84404 -8.2608486e-08 -1.59905e-07 -7.0361376e-08 -1.7559085e-08 -384.84404 0 Loop time of 0.859324 on 1 procs for 777 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.842424751 -384.844039348 -384.844039348 Force two-norm initial, final = 0.411911 2.14033e-10 Force max component initial, final = 0.351014 1.92293e-10 Final line search alpha, max atom move = 1 1.92293e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72284 | 0.72284 | 0.72284 | 0.0 | 84.12 Neigh | 0.031144 | 0.031144 | 0.031144 | 0.0 | 3.62 Comm | 0.026015 | 0.026015 | 0.026015 | 0.0 | 3.03 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.10 Other | | 0.07827 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860294 -384.79324 -384.79324 154.55105 102.53381 -73.879067 434.99839 -384.79324 0 860300 -384.79516 -384.79516 -12.056677 -52.101937 16.568591 -0.63668445 -384.79516 0 860400 -384.79582 -384.79582 -0.91911949 0.092927956 -1.3672008 -1.4830856 -384.79582 0 860500 -384.79583 -384.79583 -2.0216861 -2.1400507 -3.5082486 -0.41675916 -384.79583 0 860600 -384.79583 -384.79583 -0.32662311 -0.095887914 -0.63764749 -0.24633393 -384.79583 0 860700 -384.79583 -384.79583 0.39000955 0.032984376 0.36207283 0.77497144 -384.79583 0 860800 -384.79583 -384.79583 0.00063085245 0.0034930102 0.0020609842 -0.003661437 -384.79583 0 860900 -384.79583 -384.79583 0.00042914428 0.00053520597 5.3695674e-05 0.00069853119 -384.79583 0 861000 -384.79583 -384.79583 0.00073902565 0.000743768 0.00074152046 0.00073178847 -384.79583 0 861095 -384.79583 -384.79583 -2.2997043e-09 -1.3792666e-08 -2.9711429e-08 3.6604982e-08 -384.79583 0 Loop time of 0.856934 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 = -384.793238114 -384.795832415 -384.795832415 Force two-norm initial, final = 0.563824 6.0243e-11 Force max component initial, final = 0.523133 4.40112e-11 Final line search alpha, max atom move = 1 4.40112e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72415 | 0.72415 | 0.72415 | 0.0 | 84.50 Neigh | 0.028812 | 0.028812 | 0.028812 | 0.0 | 3.36 Comm | 0.025645 | 0.025645 | 0.025645 | 0.0 | 2.99 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.09 Other | | 0.07735 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 57 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 : 861095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861095 -384.73365 -384.73365 191.70673 68.760811 -39.177375 545.53675 -384.73365 0 861100 -384.73579 -384.73579 61.036419 -346.88625 -261.77747 791.77297 -384.73579 0 861200 -384.73754 -384.73754 -3.1992856 -6.1975412 -3.1920628 -0.20825277 -384.73754 0 861300 -384.73755 -384.73755 -0.43743401 -0.69713498 -0.33596183 -0.27920522 -384.73755 0 861400 -384.73755 -384.73755 -0.14611219 -0.14768719 0.05611019 -0.34675959 -384.73755 0 861500 -384.73755 -384.73755 1.2601427 1.2575828 1.526453 0.99639242 -384.73755 0 861600 -384.73755 -384.73755 -4.5252429e-05 -0.00189982 0.0039922233 -0.0022281606 -384.73755 0 861700 -384.73755 -384.73755 -2.2400754e-07 4.8699905e-06 9.2795286e-06 -1.4821542e-05 -384.73755 0 861800 -384.73755 -384.73755 -3.5498515e-08 -3.6137309e-08 -3.5549367e-08 -3.480887e-08 -384.73755 0 861871 -384.73755 -384.73755 -6.0304793e-10 8.5013015e-09 -3.0547856e-09 -7.2556597e-09 -384.73755 0 Loop time of 0.838993 on 1 procs for 776 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.733648771 -384.737552564 -384.737552564 Force two-norm initial, final = 0.686889 1.40683e-11 Force max component initial, final = 0.656205 1.02301e-11 Final line search alpha, max atom move = 1 1.02301e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70836 | 0.70836 | 0.70836 | 0.0 | 84.43 Neigh | 0.028358 | 0.028358 | 0.028358 | 0.0 | 3.38 Comm | 0.025281 | 0.025281 | 0.025281 | 0.0 | 3.01 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.10 Other | | 0.07599 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861871 -384.66867 -384.66867 216.42303 41.832722 -10.350044 617.78642 -384.66867 0 861900 -384.67313 -384.67313 86.95556 93.576017 189.90082 -22.610158 -384.67313 0 862000 -384.67349 -384.67349 -1.4491367 -5.4665958 10.802827 -9.6836408 -384.67349 0 862100 -384.67352 -384.67352 -0.075882059 1.3480397 0.34087904 -1.9165649 -384.67352 0 862200 -384.67352 -384.67352 0.038052783 -0.093615307 0.17763592 0.030137738 -384.67352 0 862300 -384.67352 -384.67352 -9.223448e-07 -5.8549702e-05 4.3812103e-05 1.1970565e-05 -384.67352 0 862394 -384.67352 -384.67352 1.7585824e-07 1.2400936e-07 2.0158005e-07 2.0198532e-07 -384.67352 0 Loop time of 0.611064 on 1 procs for 523 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 = -384.668673157 -384.673522547 -384.673522547 Force two-norm initial, final = 0.771537 3.74654e-10 Force max component initial, final = 0.743314 2.42962e-10 Final line search alpha, max atom move = 1 2.42962e-10 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48657 | 0.48657 | 0.48657 | 0.0 | 79.63 Neigh | 0.052736 | 0.052736 | 0.052736 | 0.0 | 8.63 Comm | 0.01955 | 0.01955 | 0.01955 | 0.0 | 3.20 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.09 Other | | 0.05156 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862394 -384.603 -384.603 226.43501 17.709413 11.873559 649.72205 -384.603 0 862400 -384.60678 -384.60678 -292.70007 -321.98673 -351.78176 -204.33174 -384.60678 0 862500 -384.60822 -384.60822 -4.1968836 -2.673905 -4.8784373 -5.0383083 -384.60822 0 862600 -384.60823 -384.60823 -3.6549394 -3.7881781 -3.2775181 -3.899122 -384.60823 0 862700 -384.60823 -384.60823 -0.68871914 -0.74790124 -0.54910293 -0.76915324 -384.60823 0 862800 -384.60823 -384.60823 0.065696055 0.086689689 0.10286226 0.007536218 -384.60823 0 862900 -384.60823 -384.60823 0.0078816165 0.022612395 0.022547298 -0.021514844 -384.60823 0 863000 -384.60823 -384.60823 0.064390599 0.10971191 0.050166913 0.033292971 -384.60823 0 863100 -384.60823 -384.60823 0.029129814 0.031919432 0.029505279 0.025964731 -384.60823 0 863139 -384.60823 -384.60823 -0.0095528133 -0.024354094 0.0078892445 -0.01219359 -384.60823 0 Loop time of 0.858326 on 1 procs for 745 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 = -384.60300295 -384.608233317 -384.608233317 Force two-norm initial, final = 0.809413 3.45339e-05 Force max component initial, final = 0.781991 2.9329e-05 Final line search alpha, max atom move = 1 2.9329e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71718 | 0.71718 | 0.71718 | 0.0 | 83.56 Neigh | 0.038046 | 0.038046 | 0.038046 | 0.0 | 4.43 Comm | 0.026233 | 0.026233 | 0.026233 | 0.0 | 3.06 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.09 Other | | 0.07595 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 77 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863139 -384.5401 -384.5401 224.03212 -0.27781855 26.99661 645.37757 -384.5401 0 863200 -384.54498 -384.54498 8.4833298 -25.904219 45.910344 5.4438647 -384.54498 0 863300 -384.54516 -384.54516 0.39732843 0.55781687 0.43172888 0.20243954 -384.54516 0 863400 -384.54517 -384.54517 0.76252767 0.75059403 1.4220734 0.11491556 -384.54517 0 863500 -384.54517 -384.54517 -2.3141621 -3.1040403 -1.7158521 -2.1225941 -384.54517 0 863600 -384.54517 -384.54517 -0.0089339855 -0.0071222341 -0.022700213 0.0030204903 -384.54517 0 863605 -384.54517 -384.54517 0.0030188622 0.0096041905 0.0077945814 -0.0083421853 -384.54517 0 Loop time of 0.539129 on 1 procs for 466 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 = -384.540099895 -384.545166231 -384.545166231 Force two-norm initial, final = 0.803713 3.71263e-05 Force max component initial, final = 0.777037 1.15703e-05 Final line search alpha, max atom move = 1 1.15703e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43356 | 0.43356 | 0.43356 | 0.0 | 80.42 Neigh | 0.042068 | 0.042068 | 0.042068 | 0.0 | 7.80 Comm | 0.016876 | 0.016876 | 0.016876 | 0.0 | 3.13 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.09 Other | | 0.04601 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 87 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863605 -384.48228 -384.48228 211.92421 -11.986473 35.689959 612.06915 -384.48228 0 863700 -384.48672 -384.48672 -12.565281 -15.334423 2.4629172 -24.824338 -384.48672 0 863800 -384.48679 -384.48679 3.2732756 1.2717388 3.7465009 4.8015872 -384.48679 0 863900 -384.48679 -384.48679 -0.098155836 0.035184542 -0.019442951 -0.3102091 -384.48679 0 864000 -384.48679 -384.48679 0.011354436 0.0095810117 0.01591168 0.0085706152 -384.48679 0 864026 -384.48679 -384.48679 0.017230825 0.034942333 0.0043887777 0.012361362 -384.48679 0 Loop time of 0.463566 on 1 procs for 421 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.482284857 -384.486787243 -384.486787243 Force two-norm initial, final = 0.762494 4.72228e-05 Force max component initial, final = 0.737206 4.211e-05 Final line search alpha, max atom move = 1 4.211e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36708 | 0.36708 | 0.36708 | 0.0 | 79.19 Neigh | 0.043339 | 0.043339 | 0.043339 | 0.0 | 9.35 Comm | 0.014956 | 0.014956 | 0.014956 | 0.0 | 3.23 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.09 Other | | 0.0377 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864026 -384.49153 -384.49153 -16.374456 -6.1485634 4.4192172 -47.394022 -384.49153 0 864100 -384.49156 -384.49156 -0.13826087 -0.14501472 0.22467731 -0.49444519 -384.49156 0 864200 -384.49156 -384.49156 -0.24020961 -0.10990401 -0.48123522 -0.12948958 -384.49156 0 864300 -384.49156 -384.49156 -0.40781912 -0.34252931 -0.2708559 -0.61007215 -384.49156 0 864400 -384.49156 -384.49156 -0.013597514 -0.028242185 0.0063605385 -0.018910894 -384.49156 0 864500 -384.49156 -384.49156 0.0008445498 0.00025539727 -0.00044083051 0.0027190826 -384.49156 0 864600 -384.49156 -384.49156 0.00016079588 8.18408e-05 -0.00043824883 0.00083879567 -384.49156 0 864700 -384.49156 -384.49156 1.3272714e-06 -1.9809348e-06 -4.6368167e-07 6.4264307e-06 -384.49156 0 864800 -384.49156 -384.49156 2.8017698e-08 1.9861165e-08 2.4255941e-08 3.9935987e-08 -384.49156 0 864811 -384.49156 -384.49156 -5.0774912e-10 1.1259784e-09 1.4633661e-09 -4.1125918e-09 -384.49156 0 Loop time of 0.763579 on 1 procs for 785 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.491534918 -384.491564118 -384.491564118 Force two-norm initial, final = 0.0596012 2.34043e-11 Force max component initial, final = 0.0571045 5.04083e-12 Final line search alpha, max atom move = 1 5.04083e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67065 | 0.67065 | 0.67065 | 0.0 | 87.83 Neigh | 0.0053399 | 0.0053399 | 0.0053399 | 0.0 | 0.70 Comm | 0.02093 | 0.02093 | 0.02093 | 0.0 | 2.74 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.09 Other | | 0.06578 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 864811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864811 -384.43592 -384.43592 191.71048 -19.491526 40.124078 554.49888 -384.43592 0 864900 -384.43955 -384.43955 39.420629 26.824284 48.577538 42.860066 -384.43955 0 865000 -384.4396 -384.4396 -0.7268736 -0.65421284 -0.95821991 -0.56818806 -384.4396 0 865100 -384.4396 -384.4396 0.026058015 0.025572612 0.24197323 -0.1893718 -384.4396 0 865200 -384.4396 -384.4396 0.23594864 0.22363332 0.22394413 0.26026847 -384.4396 0 865300 -384.4396 -384.4396 -0.00318514 -0.0027861886 -0.0025956491 -0.0041735824 -384.4396 0 865400 -384.4396 -384.4396 0.0051395672 0.0073655185 0.014974728 -0.0069215448 -384.4396 0 865448 -384.4396 -384.4396 0.00011591788 0.0013130148 0.00084934178 -0.0018146029 -384.4396 0 Loop time of 0.649829 on 1 procs for 637 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 = -384.435921717 -384.439599853 -384.439599853 Force two-norm initial, final = 0.691312 3.0735e-06 Force max component initial, final = 0.668089 2.18602e-06 Final line search alpha, max atom move = 1 2.18602e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54173 | 0.54173 | 0.54173 | 0.0 | 83.37 Neigh | 0.03528 | 0.03528 | 0.03528 | 0.0 | 5.43 Comm | 0.019091 | 0.019091 | 0.019091 | 0.0 | 2.94 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.09 Other | | 0.05299 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865448 -384.39199 -384.39199 167.7655 -23.030334 39.176247 487.15058 -384.39199 0 865500 -384.39468 -384.39468 -17.591466 -43.082184 -10.450161 0.75794832 -384.39468 0 865600 -384.39482 -384.39482 -0.87513274 -2.0138529 -0.25918289 -0.3523624 -384.39482 0 865700 -384.39482 -384.39482 -0.8856452 -0.56016817 -1.0094993 -1.0872682 -384.39482 0 865800 -384.39482 -384.39482 0.010660275 0.047910293 0.2685465 -0.28447596 -384.39482 0 865900 -384.39482 -384.39482 -0.011852743 0.069288967 -0.041612648 -0.063234547 -384.39482 0 866000 -384.39482 -384.39482 0.0061530555 0.014472377 -0.012824171 0.016810961 -384.39482 0 866100 -384.39482 -384.39482 -0.015447994 -0.026386261 -0.010121471 -0.0098362501 -384.39482 0 866200 -384.39482 -384.39482 -2.3234602e-06 0.00015835926 -0.0001826874 1.7357755e-05 -384.39482 0 866223 -384.39482 -384.39482 -2.9116317e-09 4.7781928e-07 2.0481527e-07 -6.9136945e-07 -384.39482 0 Loop time of 0.880457 on 1 procs for 775 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 = -384.391985272 -384.394819693 -384.394819693 Force two-norm initial, final = 0.60771 1.72159e-09 Force max component initial, final = 0.587145 8.33191e-10 Final line search alpha, max atom move = 0.5 4.16595e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73543 | 0.73543 | 0.73543 | 0.0 | 83.53 Neigh | 0.032775 | 0.032775 | 0.032775 | 0.0 | 3.72 Comm | 0.024647 | 0.024647 | 0.024647 | 0.0 | 2.80 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.09 Other | | 0.08659 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866223 -384.3555 -384.3555 141.4853 -22.385448 35.627092 411.21426 -384.3555 0 866300 -384.35746 -384.35746 0.83138933 -2.5775389 0.41127715 4.6604297 -384.35746 0 866400 -384.35752 -384.35752 1.2477146 0.69241374 1.4069876 1.6437424 -384.35752 0 866500 -384.35752 -384.35752 0.27915853 0.48435178 0.38404002 -0.030916213 -384.35752 0 866600 -384.35752 -384.35752 0.2772639 -0.18618258 0.52635515 0.49161912 -384.35752 0 866700 -384.35752 -384.35752 0.0031967157 0.0056296636 0.022343069 -0.018382585 -384.35752 0 866800 -384.35752 -384.35752 0.051158544 -0.039608931 0.089954412 0.10313015 -384.35752 0 866900 -384.35752 -384.35752 0.027396019 0.051518596 0.05357599 -0.022906529 -384.35752 0 867000 -384.35752 -384.35752 -0.00066500189 -0.0013333222 -0.0007355337 7.3850256e-05 -384.35752 0 867100 -384.35752 -384.35752 -2.9966206e-05 4.8328437e-05 -0.00033607006 0.00019784301 -384.35752 0 867200 -384.35752 -384.35752 -1.8396179e-05 0.00014524698 5.6973207e-05 -0.00025740872 -384.35752 0 867235 -384.35752 -384.35752 4.7131804e-06 2.8348299e-05 -2.1697622e-05 7.4888645e-06 -384.35752 0 Loop time of 0.977863 on 1 procs for 1012 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.355495381 -384.357519734 -384.357519734 Force two-norm initial, final = 0.513218 5.56199e-08 Force max component initial, final = 0.495777 3.41911e-08 Final line search alpha, max atom move = 1 3.41911e-08 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83311 | 0.83311 | 0.83311 | 0.0 | 85.20 Neigh | 0.034657 | 0.034657 | 0.034657 | 0.0 | 3.54 Comm | 0.02776 | 0.02776 | 0.02776 | 0.0 | 2.84 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.09 Other | | 0.08122 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867235 -384.32668 -384.32668 112.95938 -20.933911 29.63709 330.17497 -384.32668 0 867300 -384.32797 -384.32797 4.1022142 5.0079606 5.9623865 1.3362955 -384.32797 0 867400 -384.32799 -384.32799 0.66624007 0.73090663 0.53588458 0.73192899 -384.32799 0 867500 -384.32799 -384.32799 0.037153887 0.014428247 0.014444087 0.082589327 -384.32799 0 867600 -384.32799 -384.32799 0.00049264247 0.025813199 0.011548923 -0.035884195 -384.32799 0 867700 -384.32799 -384.32799 0.01151812 0.012653442 0.012895709 0.0090052097 -384.32799 0 867800 -384.32799 -384.32799 4.4971575e-05 0.00038248028 -0.0003448539 9.7288352e-05 -384.32799 0 867895 -384.32799 -384.32799 -4.0371324e-06 -4.5377047e-06 -3.2017176e-06 -4.3719751e-06 -384.32799 0 Loop time of 0.639084 on 1 procs for 660 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.326679167 -384.327992223 -384.327992223 Force two-norm initial, final = 0.412272 1.28689e-08 Force max component initial, final = 0.398181 5.47404e-09 Final line search alpha, max atom move = 1 5.47404e-09 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5388 | 0.5388 | 0.5388 | 0.0 | 84.31 Neigh | 0.030331 | 0.030331 | 0.030331 | 0.0 | 4.75 Comm | 0.018221 | 0.018221 | 0.018221 | 0.0 | 2.85 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.10 Other | | 0.05098 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19507 ave 19507 max 19507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19507 Ave neighs/atom = 168.164 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867895 -384.30531 -384.30531 84.356347 -15.486882 22.981304 245.57462 -384.30531 0 867900 -384.30565 -384.30565 52.156192 -59.295889 -165.423 381.18746 -384.30565 0 867926 -384.30598 -384.30598 -1.5651156 0.43641832 11.103807 -16.235572 -384.30598 0 Loop time of 0.054491 on 1 procs for 31 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.305310257 -384.305979877 -384.305979877 Force two-norm initial, final = 0.306803 0.0249467 Force max component initial, final = 0.296222 0.0195825 Final line search alpha, max atom move = 1.52588e-05 2.98806e-07 Iterations, force evaluations = 31 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037532 | 0.037532 | 0.037532 | 0.0 | 68.88 Neigh | 0.011425 | 0.011425 | 0.011425 | 0.0 | 20.97 Comm | 0.0019391 | 0.0019391 | 0.0019391 | 0.0 | 3.56 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.03 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.08 Other | | 0.003538 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 867926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867926 -384.29077 -384.29077 55.647414 -9.3547458 27.194247 149.10274 -384.29077 0 868000 -384.29122 -384.29122 4.0300423 6.529416 1.7984425 3.7622684 -384.29122 0 868100 -384.29127 -384.29127 0.29260624 0.31560106 0.23471124 0.32750643 -384.29127 0 868200 -384.29127 -384.29127 -0.09861633 -0.063208055 -0.20570204 -0.026938891 -384.29127 0 868300 -384.29127 -384.29127 0.048927967 0.075899342 0.074525799 -0.0036412396 -384.29127 0 868400 -384.29127 -384.29127 -0.0055543385 -0.011897237 -0.002856473 -0.0019093058 -384.29127 0 868500 -384.29127 -384.29127 -0.0012868346 -0.00088141971 -0.0020402849 -0.00093879913 -384.29127 0 868600 -384.29127 -384.29127 -1.7805247e-05 -2.0549376e-05 -3.6400812e-05 3.534446e-06 -384.29127 0 868691 -384.29127 -384.29127 -6.2214139e-09 -1.8500503e-08 -1.6222203e-08 1.6058464e-08 -384.29127 0 Loop time of 0.746378 on 1 procs for 765 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.290771244 -384.291270706 -384.291270706 Force two-norm initial, final = 0.188942 6.39949e-11 Force max component initial, final = 0.179884 2.23232e-11 Final line search alpha, max atom move = 1 2.23232e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63682 | 0.63682 | 0.63682 | 0.0 | 85.32 Neigh | 0.029625 | 0.029625 | 0.029625 | 0.0 | 3.97 Comm | 0.020506 | 0.020506 | 0.020506 | 0.0 | 2.75 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.09 Other | | 0.05859 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868691 -384.28382 -384.28382 28.330227 -4.2197124 7.5898372 81.620556 -384.28382 0 868700 -384.28388 -384.28388 -2.9312589 -8.5199952 -2.6696825 2.395901 -384.28388 0 868800 -384.2839 -384.2839 0.16472107 0.83924957 -0.20443078 -0.14065558 -384.2839 0 868900 -384.2839 -384.2839 0.054149057 0.010914618 0.077291626 0.074240926 -384.2839 0 869000 -384.2839 -384.2839 0.035754717 0.0084300975 0.1049101 -0.0060760436 -384.2839 0 869100 -384.2839 -384.2839 0.013811885 -0.0014318881 -0.02929845 0.072165994 -384.2839 0 869200 -384.2839 -384.2839 3.2669945e-05 -0.00026617201 -7.8474356e-05 0.0004426562 -384.2839 0 869300 -384.2839 -384.2839 6.2231243e-07 -2.6392149e-07 5.3955727e-07 1.5913015e-06 -384.2839 0 869400 -384.2839 -384.2839 -7.8789961e-09 -3.7829228e-09 -2.5803132e-08 5.9490668e-09 -384.2839 0 869443 -384.2839 -384.2839 -1.1645806e-09 -7.7384693e-10 -1.1953598e-09 -1.524535e-09 -384.2839 0 Loop time of 0.729515 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 = -384.283816768 -384.283903634 -384.283903634 Force two-norm initial, final = 0.101994 1.13359e-11 Force max component initial, final = 0.0984822 2.62554e-12 Final line search alpha, max atom move = 1 2.62554e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63435 | 0.63435 | 0.63435 | 0.0 | 86.95 Neigh | 0.012079 | 0.012079 | 0.012079 | 0.0 | 1.66 Comm | 0.020023 | 0.020023 | 0.020023 | 0.0 | 2.74 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.09 Other | | 0.06222 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 869443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869443 -384.28358 -384.28358 1.2959854 2.4319418 -0.60892786 2.0649422 -384.28358 0 869500 -384.28359 -384.28359 1.7680886 1.7842856 2.4624461 1.0575343 -384.28359 0 869600 -384.28359 -384.28359 -0.024070036 0.04333635 -0.30310125 0.18755479 -384.28359 0 869700 -384.28359 -384.28359 -0.00059033426 -0.02305826 0.0092441658 0.012043092 -384.28359 0 869800 -384.28359 -384.28359 -0.00070123914 -0.0032965442 0.0014384955 -0.00024566875 -384.28359 0 869900 -384.28359 -384.28359 -2.8086645e-08 -3.7183937e-07 -4.1750064e-07 7.0508007e-07 -384.28359 0 869916 -384.28359 -384.28359 6.2997783e-09 8.1450822e-10 2.5983905e-08 -7.899078e-09 -384.28359 0 Loop time of 0.453523 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 = -384.283581305 -384.283588733 -384.283588733 Force two-norm initial, final = 0.00788867 9.60235e-11 Force max component initial, final = 0.00293452 3.13538e-11 Final line search alpha, max atom move = 1 3.13538e-11 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40004 | 0.40004 | 0.40004 | 0.0 | 88.21 Neigh | 0.0023642 | 0.0023642 | 0.0023642 | 0.0 | 0.52 Comm | 0.012075 | 0.012075 | 0.012075 | 0.0 | 2.66 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.09 Other | | 0.03851 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869916 -384.29096 -384.29096 -28.181296 5.3301439 -8.8689891 -81.005043 -384.29096 0 870000 -384.29105 -384.29105 0.75737522 0.75160321 0.74636899 0.77415344 -384.29105 0 870100 -384.29105 -384.29105 0.33885814 0.66996211 -0.0064426873 0.353055 -384.29105 0 870200 -384.29105 -384.29105 0.10798597 0.092948189 0.11364781 0.1173619 -384.29105 0 870300 -384.29105 -384.29105 0.020838302 -0.0030150478 0.024675385 0.04085457 -384.29105 0 870400 -384.29105 -384.29105 0.0015235795 0.002073434 -0.0037189395 0.006216244 -384.29105 0 870437 -384.29105 -384.29105 -0.013451167 -0.0093454507 -0.02072965 -0.010278401 -384.29105 0 Loop time of 0.517344 on 1 procs for 521 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.290959519 -384.291048691 -384.291048691 Force two-norm initial, final = 0.101466 3.01794e-05 Force max component initial, final = 0.0977455 2.50123e-05 Final line search alpha, max atom move = 1 2.50123e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45048 | 0.45048 | 0.45048 | 0.0 | 87.08 Neigh | 0.0081859 | 0.0081859 | 0.0081859 | 0.0 | 1.58 Comm | 0.014024 | 0.014024 | 0.014024 | 0.0 | 2.71 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.10 Other | | 0.04405 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870437 -384.30562 -384.30562 -55.547552 8.8172897 -15.909296 -159.55065 -384.30562 0 870500 -384.30594 -384.30594 -19.830664 -23.734116 -5.3331654 -30.424711 -384.30594 0 870600 -384.30595 -384.30595 0.039019082 -0.29268072 -0.29647518 0.70621314 -384.30595 0 870700 -384.30595 -384.30595 0.15943522 0.11321026 0.36400092 0.0010944752 -384.30595 0 870800 -384.30595 -384.30595 -0.31629239 -0.31793361 -0.32602209 -0.30492147 -384.30595 0 870900 -384.30595 -384.30595 -0.013903119 -0.021643737 -0.014616105 -0.0054495155 -384.30595 0 871000 -384.30595 -384.30595 -0.0039332909 0.00036505443 -0.0061649541 -0.0059999731 -384.30595 0 871100 -384.30595 -384.30595 -3.223477e-05 0.00012733771 -2.9596595e-05 -0.00019444543 -384.30595 0 871200 -384.30595 -384.30595 2.7701562e-06 4.9652179e-07 -3.1400303e-06 1.0953977e-05 -384.30595 0 871279 -384.30595 -384.30595 -6.4450835e-09 -7.6660353e-09 -3.301652e-09 -8.3675633e-09 -384.30595 0 Loop time of 0.887373 on 1 procs for 842 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.305615867 -384.305947139 -384.305947139 Force two-norm initial, final = 0.199252 1.7674e-11 Force max component initial, final = 0.192512 1.00965e-11 Final line search alpha, max atom move = 1 1.00965e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77092 | 0.77092 | 0.77092 | 0.0 | 86.88 Neigh | 0.014295 | 0.014295 | 0.014295 | 0.0 | 1.61 Comm | 0.024205 | 0.024205 | 0.024205 | 0.0 | 2.73 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.03 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.10 Other | | 0.07686 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 871279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871279 -384.3274 -384.3274 -81.200734 13.956827 -22.559715 -234.99931 -384.3274 0 871300 -384.32822 -384.32822 -1.3068013 0.57805539 -4.4910734 -0.0073859343 -384.32822 0 871400 -384.32829 -384.32829 0.50589066 0.96857729 -0.37687859 0.92597328 -384.32829 0 871500 -384.3283 -384.3283 0.51870343 1.0203458 1.0670316 -0.53126713 -384.3283 0 871600 -384.3283 -384.3283 0.82834468 0.17585331 1.1454348 1.1637459 -384.3283 0 871700 -384.3283 -384.3283 0.15785903 0.20733697 0.11524461 0.15099552 -384.3283 0 871800 -384.3283 -384.3283 0.084315043 -0.085682248 0.2421671 0.096460277 -384.3283 0 871900 -384.3283 -384.3283 0.024411178 0.0035803536 0.043562185 0.026090995 -384.3283 0 872000 -384.3283 -384.3283 1.522482e-05 0.00030283916 -0.00060415056 0.00034698586 -384.3283 0 872100 -384.3283 -384.3283 5.4402961e-07 1.2916582e-06 6.3215595e-07 -2.9172527e-07 -384.3283 0 872200 -384.3283 -384.3283 2.5573645e-08 2.6656802e-08 2.178231e-08 2.8281822e-08 -384.3283 0 872275 -384.3283 -384.3283 8.9962468e-09 1.5261263e-08 1.8532658e-08 -6.8051802e-09 -384.3283 0 Loop time of 1.00592 on 1 procs for 996 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.32740051 -384.328296103 -384.328296103 Force two-norm initial, final = 0.293411 3.0321e-11 Force max component initial, final = 0.283514 2.23552e-11 Final line search alpha, max atom move = 1 2.23552e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86798 | 0.86798 | 0.86798 | 0.0 | 86.29 Neigh | 0.023634 | 0.023634 | 0.023634 | 0.0 | 2.35 Comm | 0.027636 | 0.027636 | 0.027636 | 0.0 | 2.75 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.10 Other | | 0.0855 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872275 -384.35697 -384.35697 -107.43859 17.973349 -30.292291 -309.99682 -384.35697 0 872300 -384.35812 -384.35812 -46.381855 -95.993172 -17.508874 -25.643521 -384.35812 0 872400 -384.35823 -384.35823 6.7762844 5.8055937 5.2993292 9.2239303 -384.35823 0 872500 -384.35857 -384.35857 2.2267592 1.1898434 2.2649867 3.2254476 -384.35857 0 872600 -384.35857 -384.35857 0.089269191 -0.10098038 0.19141359 0.17737436 -384.35857 0 872700 -384.35857 -384.35857 -0.052892828 -0.086257284 0.01448034 -0.08690154 -384.35857 0 872800 -384.35857 -384.35857 0.015250468 0.026193121 0.029025881 -0.0094675995 -384.35857 0 872900 -384.35857 -384.35857 0.012667813 0.018447649 0.018335026 0.0012207643 -384.35857 0 873000 -384.35857 -384.35857 -0.0003119118 -0.00031312027 -0.00016962415 -0.00045299098 -384.35857 0 873100 -384.35857 -384.35857 -1.2677455e-07 -4.9940754e-07 1.3695039e-06 -1.25042e-06 -384.35857 0 873200 -384.35857 -384.35857 3.2366052e-09 2.2997132e-09 6.8136391e-09 5.9646349e-10 -384.35857 0 873205 -384.35857 -384.35857 -1.8744142e-09 -2.8371466e-09 -2.3439555e-09 -4.4214048e-10 -384.35857 0 Loop time of 0.931326 on 1 procs for 930 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.356965587 -384.358572475 -384.358572475 Force two-norm initial, final = 0.387015 5.49641e-12 Force max component initial, final = 0.373929 3.42117e-12 Final line search alpha, max atom move = 1 3.42117e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80815 | 0.80815 | 0.80815 | 0.0 | 86.77 Neigh | 0.017236 | 0.017236 | 0.017236 | 0.0 | 1.85 Comm | 0.025371 | 0.025371 | 0.025371 | 0.0 | 2.72 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.10 Other | | 0.07947 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873205 -384.39403 -384.39403 -130.96799 18.131398 -33.954817 -377.08054 -384.39403 0 873300 -384.39594 -384.39594 -0.64479988 -0.4268927 -3.8976726 2.3901656 -384.39594 0 873400 -384.39594 -384.39594 0.71336342 -0.10393211 2.4859449 -0.24192252 -384.39594 0 873500 -384.39594 -384.39594 -0.38374677 -0.41144514 -0.44919555 -0.29059963 -384.39594 0 873600 -384.39594 -384.39594 0.28808896 0.24507459 0.12537966 0.49381263 -384.39594 0 873700 -384.39594 -384.39594 3.5572027e-05 0.00014146371 -9.3156038e-05 5.8408405e-05 -384.39594 0 873771 -384.39594 -384.39594 -0.0001136916 -0.00062952764 0.00041122131 -0.00012276848 -384.39594 0 Loop time of 0.606898 on 1 procs for 566 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.394032437 -384.395943442 -384.395943442 Force two-norm initial, final = 0.470446 9.22884e-07 Force max component initial, final = 0.454744 7.58891e-07 Final line search alpha, max atom move = 1 7.58891e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50455 | 0.50455 | 0.50455 | 0.0 | 83.14 Neigh | 0.034187 | 0.034187 | 0.034187 | 0.0 | 5.63 Comm | 0.017685 | 0.017685 | 0.017685 | 0.0 | 2.91 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.09 Other | | 0.04983 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873771 -384.43813 -384.43813 -153.1762 17.674113 -37.099209 -440.10352 -384.43813 0 873800 -384.44059 -384.44059 33.986378 53.885186 14.944764 33.129183 -384.44059 0 873900 -384.44077 -384.44077 0.4900788 3.3547523 3.72453 -5.6090459 -384.44077 0 874000 -384.44077 -384.44077 -0.0069234768 0.015451059 0.04827704 -0.084498529 -384.44077 0 874100 -384.44077 -384.44077 -0.003204991 0.0045742981 -0.0091455892 -0.0050436819 -384.44077 0 874200 -384.44077 -384.44077 8.5562304e-07 -5.2334789e-06 5.1566848e-06 2.6436633e-06 -384.44077 0 874260 -384.44077 -384.44077 2.3919547e-09 4.8300626e-09 4.7087738e-09 -2.3629723e-09 -384.44077 0 Loop time of 0.491027 on 1 procs for 489 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.438128984 -384.440774129 -384.440774129 Force two-norm initial, final = 0.548795 1.26738e-11 Force max component initial, final = 0.530603 5.82062e-12 Final line search alpha, max atom move = 1 5.82062e-12 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41596 | 0.41596 | 0.41596 | 0.0 | 84.71 Neigh | 0.020304 | 0.020304 | 0.020304 | 0.0 | 4.13 Comm | 0.013935 | 0.013935 | 0.013935 | 0.0 | 2.84 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.09 Other | | 0.04027 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874260 -384.48936 -384.48936 -173.0353 13.580652 -37.948305 -494.73823 -384.48936 0 874300 -384.49252 -384.49252 -19.244029 -13.511175 -34.479497 -9.7414156 -384.49252 0 874400 -384.49275 -384.49275 -1.1702858 -9.4120243 -0.90370433 6.8048712 -384.49275 0 874500 -384.49276 -384.49276 0.036145913 -0.023380534 -0.051724594 0.18354287 -384.49276 0 874600 -384.49276 -384.49276 0.023846616 0.050585095 -0.087338398 0.10829315 -384.49276 0 874700 -384.49276 -384.49276 4.7235323e-06 0.00020222873 -0.0004416387 0.00025358056 -384.49276 0 874800 -384.49276 -384.49276 7.7212884e-05 0.00016580697 0.00014548367 -7.965198e-05 -384.49276 0 874900 -384.49276 -384.49276 -1.7237748e-06 -1.8724472e-06 -1.5233236e-06 -1.7755536e-06 -384.49276 0 875000 -384.49276 -384.49276 -1.8570652e-09 1.3903831e-09 8.1788424e-10 -7.7794629e-09 -384.49276 0 875064 -384.49276 -384.49276 -7.4491675e-09 8.5600077e-10 -1.6370049e-08 -6.8334543e-09 -384.49276 0 Loop time of 0.861999 on 1 procs for 804 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.489359887 -384.492758668 -384.492758668 Force two-norm initial, final = 0.61655 2.21825e-11 Force max component initial, final = 0.596286 1.9724e-11 Final line search alpha, max atom move = 1 1.9724e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72897 | 0.72897 | 0.72897 | 0.0 | 84.57 Neigh | 0.034513 | 0.034513 | 0.034513 | 0.0 | 4.00 Comm | 0.024667 | 0.024667 | 0.024667 | 0.0 | 2.86 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.10 Other | | 0.07282 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19483 ave 19483 max 19483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19483 Ave neighs/atom = 167.957 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875064 -384.54672 -384.54672 -187.98972 7.6946604 -35.007002 -536.65683 -384.54672 0 875100 -384.55053 -384.55053 -11.242087 -35.418725 -47.549332 49.241797 -384.55053 0 875200 -384.55078 -384.55078 -0.96752792 -0.56702736 0.63884617 -2.9744026 -384.55078 0 875300 -384.55078 -384.55078 0.21187407 -0.26005349 0.40918156 0.48649415 -384.55078 0 875400 -384.55078 -384.55078 -0.012262454 0.050923323 -0.022817131 -0.064893552 -384.55078 0 875500 -384.55078 -384.55078 0.0088479402 0.014582943 0.028666935 -0.016706057 -384.55078 0 875540 -384.55078 -384.55078 0.0010566697 0.0013532395 0.00076778634 0.0010489832 -384.55078 0 Loop time of 0.560004 on 1 procs for 476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.546716472 -384.550784788 -384.550784788 Force two-norm initial, final = 0.668409 2.44483e-06 Force max component initial, final = 0.646586 1.62952e-06 Final line search alpha, max atom move = 1 1.62952e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45272 | 0.45272 | 0.45272 | 0.0 | 80.84 Neigh | 0.042753 | 0.042753 | 0.042753 | 0.0 | 7.63 Comm | 0.017152 | 0.017152 | 0.017152 | 0.0 | 3.06 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.10 Other | | 0.0467 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875540 -384.60868 -384.60868 -197.03298 -2.380822 -27.538617 -561.17951 -384.60868 0 875600 -384.61308 -384.61308 15.251502 -14.674637 24.23628 36.192864 -384.61308 0 875700 -384.61319 -384.61319 -1.1575915 -2.265932 -3.0018379 1.7949952 -384.61319 0 875800 -384.6132 -384.6132 0.78951344 0.60816145 1.2352053 0.52517358 -384.6132 0 875900 -384.6132 -384.6132 -0.087957108 1.1050971 0.20338205 -1.5723505 -384.6132 0 876000 -384.6132 -384.6132 0.050573379 0.0014756902 0.24729154 -0.09704709 -384.6132 0 876100 -384.6132 -384.6132 0.077647106 0.20039946 -0.062691108 0.095232963 -384.6132 0 876200 -384.6132 -384.6132 0.0083725684 0.021477797 -0.0030844957 0.0067244038 -384.6132 0 876278 -384.6132 -384.6132 0.0027845607 0.00071675266 0.0054036461 0.0022332832 -384.6132 0 Loop time of 1.08336 on 1 procs for 738 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.608678438 -384.613204398 -384.613204398 Force two-norm initial, final = 0.698663 1.21035e-05 Force max component initial, final = 0.675888 6.50589e-06 Final line search alpha, max atom move = 1 6.50589e-06 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88288 | 0.88288 | 0.88288 | 0.0 | 81.50 Neigh | 0.072079 | 0.072079 | 0.072079 | 0.0 | 6.65 Comm | 0.044421 | 0.044421 | 0.044421 | 0.0 | 4.10 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.08 Other | | 0.08299 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876278 -384.67282 -384.67282 -198.09925 -17.409177 -14.419107 -562.46947 -384.67282 0 876300 -384.67692 -384.67692 3.6171585 -0.27660923 -9.4304813 20.558566 -384.67692 0 876400 -384.67743 -384.67743 -0.089793174 -8.5008427 -2.2546715 10.486135 -384.67743 0 876500 -384.67744 -384.67744 -0.4307641 -0.95842968 -3.8013485 3.4674859 -384.67744 0 876600 -384.67744 -384.67744 -0.067423015 0.09373298 -0.056947626 -0.2390544 -384.67744 0 876700 -384.67744 -384.67744 -0.13192364 -0.047396147 -0.1930808 -0.15529399 -384.67744 0 876800 -384.67744 -384.67744 -0.023406695 -0.023526031 -0.025411283 -0.021282772 -384.67744 0 876900 -384.67744 -384.67744 -7.6222763e-05 -0.00011738826 -0.00025797094 0.0001466909 -384.67744 0 877000 -384.67744 -384.67744 0.00016318981 0.00041400459 -8.7430169e-05 0.00016299499 -384.67744 0 877100 -384.67744 -384.67744 1.96922e-09 4.9097173e-09 4.3476778e-09 -3.349735e-09 -384.67744 0 877178 -384.67744 -384.67744 -3.4981309e-10 3.8957992e-11 -2.1954996e-09 1.1071023e-09 -384.67744 0 Loop time of 1.09025 on 1 procs for 900 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 = -384.67282195 -384.677444922 -384.677444922 Force two-norm initial, final = 0.700443 3.43558e-12 Force max component initial, final = 0.677196 2.64234e-12 Final line search alpha, max atom move = 1 2.64234e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90263 | 0.90263 | 0.90263 | 0.0 | 82.79 Neigh | 0.043699 | 0.043699 | 0.043699 | 0.0 | 4.01 Comm | 0.031551 | 0.031551 | 0.031551 | 0.0 | 2.89 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.10 Other | | 0.1111 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877178 -384.73569 -384.73569 -189.06264 -37.674263 5.2062738 -534.71994 -384.73569 0 877200 -384.73948 -384.73948 -82.535109 -37.140751 -61.641564 -148.82301 -384.73948 0 877300 -384.7399 -384.7399 -4.0523814 4.2743958 -11.396342 -5.0351979 -384.7399 0 877400 -384.73993 -384.73993 0.22044806 0.2941222 0.15636534 0.21085665 -384.73993 0 877500 -384.73993 -384.73993 -0.050230526 -0.079340537 -0.094175785 0.022824742 -384.73993 0 877600 -384.73993 -384.73993 -0.0062014045 0.0071389495 -0.021621039 -0.004122124 -384.73993 0 877700 -384.73993 -384.73993 0.00088697669 0.0012798733 0.00054699754 0.00083405923 -384.73993 0 877800 -384.73993 -384.73993 -5.0026211e-08 -9.6041298e-08 1.9397847e-07 -2.4801581e-07 -384.73993 0 877900 -384.73993 -384.73993 -1.138498e-08 7.5700568e-08 -9.2100043e-08 -1.7755467e-08 -384.73993 0 878000 -384.73993 -384.73993 -1.1032484e-08 -1.1829102e-08 -3.9066681e-08 1.779833e-08 -384.73993 0 878069 -384.73993 -384.73993 1.2447551e-09 1.0326795e-09 3.7146952e-09 -1.0131096e-09 -384.73993 0 Loop time of 1.41051 on 1 procs for 891 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.735685468 -384.7399266 -384.7399266 Force two-norm initial, final = 0.667425 4.9301e-12 Force max component initial, final = 0.643562 4.46913e-12 Final line search alpha, max atom move = 1 4.46913e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1242 | 1.1242 | 1.1242 | 0.0 | 79.70 Neigh | 0.1181 | 0.1181 | 0.1181 | 0.0 | 8.37 Comm | 0.06078 | 0.06078 | 0.06078 | 0.0 | 4.31 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.07 Other | | 0.1061 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 125 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878069 -384.79311 -384.79311 -169.1535 -62.79898 31.325891 -475.98742 -384.79311 0 878100 -384.79626 -384.79626 -8.2568714 -17.305902 -11.16573 3.701018 -384.79626 0 878200 -384.79649 -384.79649 -1.306713 -0.18819099 -1.8899474 -1.8420006 -384.79649 0 878300 -384.7965 -384.7965 -0.3267855 -0.42910778 -0.24955799 -0.30169073 -384.7965 0 878400 -384.7965 -384.7965 0.0045646606 -0.012735774 -0.0076337578 0.034063514 -384.7965 0 878435 -384.7965 -384.7965 -6.9943194e-05 0.0024314547 0.0021734843 -0.0048147685 -384.7965 0 Loop time of 0.689715 on 1 procs for 366 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.793109567 -384.796497752 -384.796497752 Force two-norm initial, final = 0.599017 7.51384e-06 Force max component initial, final = 0.572695 5.79448e-06 Final line search alpha, max atom move = 1 5.79448e-06 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57754 | 0.57754 | 0.57754 | 0.0 | 83.74 Neigh | 0.058475 | 0.058475 | 0.058475 | 0.0 | 8.48 Comm | 0.014419 | 0.014419 | 0.014419 | 0.0 | 2.09 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.06 Other | | 0.03877 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878435 -384.84091 -384.84091 -139.32136 -94.909039 62.654437 -385.70948 -384.84091 0 878452 -384.84303 -384.84303 36.92337 68.647775 73.228833 -31.106497 -384.84303 0 Loop time of 0.068537 on 1 procs for 17 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.840906445 -384.843030443 -384.843030443 Force two-norm initial, final = 0.499853 0.131973 Force max component initial, final = 0.463952 0.0880493 Final line search alpha, max atom move = 4.33582e-07 3.81766e-08 Iterations, force evaluations = 17 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057515 | 0.057515 | 0.057515 | 0.0 | 83.92 Neigh | 0.006923 | 0.006923 | 0.006923 | 0.0 | 10.10 Comm | 0.0013521 | 0.0013521 | 0.0013521 | 0.0 | 1.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.05 Other | | 0.002711 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878452 -384.8741 -384.8741 -59.768857 -53.123872 168.58105 -294.76375 -384.8741 0 878500 -384.87579 -384.87579 -23.338389 23.526445 -50.424597 -43.117016 -384.87579 0 878600 -384.87595 -384.87595 0.031714565 -3.0703398 3.1893976 -0.023914058 -384.87595 0 878700 -384.87595 -384.87595 -2.6661063 -4.4005301 -2.6949743 -0.90281458 -384.87595 0 878800 -384.87595 -384.87595 0.16650255 -0.051997629 -0.10267083 0.6541761 -384.87595 0 878900 -384.87595 -384.87595 -0.055115626 -0.072996856 -0.029786617 -0.062563404 -384.87595 0 879000 -384.87595 -384.87595 0.010926489 0.018513728 0.0077794611 0.0064862788 -384.87595 0 879100 -384.87595 -384.87595 -0.00035861484 -0.00034927635 -0.00037815714 -0.00034841103 -384.87595 0 879200 -384.87595 -384.87595 3.9030589e-05 -4.9936612e-05 0.00012636552 4.0662856e-05 -384.87595 0 879248 -384.87595 -384.87595 -1.7102379e-08 -1.4363143e-08 -1.7509816e-08 -1.9434177e-08 -384.87595 0 Loop time of 0.822544 on 1 procs for 796 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 = -384.874104587 -384.875953913 -384.875953913 Force two-norm initial, final = 0.419596 4.12231e-11 Force max component initial, final = 0.354468 2.33773e-11 Final line search alpha, max atom move = 1 2.33773e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70862 | 0.70862 | 0.70862 | 0.0 | 86.15 Neigh | 0.024113 | 0.024113 | 0.024113 | 0.0 | 2.93 Comm | 0.022324 | 0.022324 | 0.022324 | 0.0 | 2.71 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.10 Other | | 0.06654 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 56 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 : 879248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879248 -384.89178 -384.89178 -48.631225 -141.0468 128.05669 -132.90357 -384.89178 0 879300 -384.89208 -384.89208 -0.10577468 7.0694908 -1.9366133 -5.4502016 -384.89208 0 879400 -384.8921 -384.8921 -0.46962053 -0.34527339 -1.0570028 -0.0065854424 -384.8921 0 879500 -384.8921 -384.8921 0.047891488 0.15372087 0.035549315 -0.045595724 -384.8921 0 879600 -384.8921 -384.8921 0.059598324 0.07901821 -0.113338 0.21311476 -384.8921 0 879700 -384.8921 -384.8921 -0.0071822529 0.026730901 0.026969355 -0.075247015 -384.8921 0 879800 -384.8921 -384.8921 -0.003241102 -0.00060471736 -0.0025380957 -0.0065804928 -384.8921 0 879857 -384.8921 -384.8921 0.0049819638 0.0050826168 0.0061581304 0.0037051441 -384.8921 0 Loop time of 0.788024 on 1 procs for 609 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.891777339 -384.89210148 -384.89210148 Force two-norm initial, final = 0.283085 1.06224e-05 Force max component initial, final = 0.1696 7.40211e-06 Final line search alpha, max atom move = 1 7.40211e-06 Iterations, force evaluations = 609 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65849 | 0.65849 | 0.65849 | 0.0 | 83.56 Neigh | 0.024234 | 0.024234 | 0.024234 | 0.0 | 3.08 Comm | 0.017441 | 0.017441 | 0.017441 | 0.0 | 2.21 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.08 Other | | 0.08715 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879857 -384.89316 -384.89316 -3.5326901 -153.96852 151.85433 -8.4838775 -384.89316 0 879900 -384.89323 -384.89323 0.94471197 0.66593601 1.5555035 0.61269638 -384.89323 0 880000 -384.89323 -384.89323 -0.31358129 -0.04979525 -0.27575728 -0.61519132 -384.89323 0 880100 -384.89323 -384.89323 -0.096594581 0.049995108 -0.20045628 -0.13932257 -384.89323 0 880200 -384.89323 -384.89323 -0.12916734 -0.076584444 -0.27265045 -0.038267107 -384.89323 0 880300 -384.89323 -384.89323 0.00045895692 -0.014134758 -0.0011225873 0.016634216 -384.89323 0 880400 -384.89323 -384.89323 -1.1931922e-05 -8.0835323e-06 -1.7837381e-05 -9.8748542e-06 -384.89323 0 880487 -384.89323 -384.89323 -1.8697621e-09 -2.8413809e-09 3.3671403e-10 -3.1046194e-09 -384.89323 0 Loop time of 0.702441 on 1 procs for 630 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.893158337 -384.893230488 -384.893230488 Force two-norm initial, final = 0.260466 1.21912e-11 Force max component initial, final = 0.185126 3.73289e-12 Final line search alpha, max atom move = 1 3.73289e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63052 | 0.63052 | 0.63052 | 0.0 | 89.76 Neigh | 0.0026143 | 0.0026143 | 0.0026143 | 0.0 | 0.37 Comm | 0.016807 | 0.016807 | 0.016807 | 0.0 | 2.39 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.09 Other | | 0.05178 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880487 -384.88205 -384.88205 33.885901 -156.46917 164.59015 93.536724 -384.88205 0 880500 -384.88222 -384.88222 -27.56327 -48.544812 8.6901801 -42.835176 -384.88222 0 880600 -384.88225 -384.88225 0.71597311 0.27493155 0.93685421 0.93613357 -384.88225 0 880700 -384.88225 -384.88225 0.40755616 0.22786968 0.48486445 0.50993437 -384.88225 0 880800 -384.88225 -384.88225 0.097440295 0.11437065 0.21367596 -0.035725726 -384.88225 0 880900 -384.88225 -384.88225 -0.090747014 -0.093918981 -0.068217517 -0.11010454 -384.88225 0 880971 -384.88225 -384.88225 0.0075279193 0.0091656327 0.011385355 0.0020327701 -384.88225 0 Loop time of 0.495841 on 1 procs for 484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.882053114 -384.882246763 -384.882246763 Force two-norm initial, final = 0.297086 1.83351e-05 Force max component initial, final = 0.197896 1.3686e-05 Final line search alpha, max atom move = 1 1.3686e-05 Iterations, force evaluations = 484 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42624 | 0.42624 | 0.42624 | 0.0 | 85.96 Neigh | 0.013586 | 0.013586 | 0.013586 | 0.0 | 2.74 Comm | 0.013792 | 0.013792 | 0.013792 | 0.0 | 2.78 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.10 Other | | 0.04165 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880971 -384.86276 -384.86276 59.799861 -148.97021 165.14736 163.22243 -384.86276 0 881000 -384.86316 -384.86316 -4.045062 -29.979531 2.2601841 15.58416 -384.86316 0 881100 -384.8632 -384.8632 -0.3157678 0.35691682 -0.7966589 -0.50756132 -384.8632 0 881200 -384.8632 -384.8632 0.096869126 0.093951878 0.12735405 0.069301454 -384.8632 0 881300 -384.8632 -384.8632 -0.00051737717 0.007923354 -0.0024310886 -0.007044397 -384.8632 0 881400 -384.8632 -384.8632 -1.1451886e-06 -1.0407737e-06 2.8737891e-06 -5.2685811e-06 -384.8632 0 881500 -384.8632 -384.8632 -1.0446501e-08 -4.6351556e-08 5.2127221e-08 -3.7115169e-08 -384.8632 0 881542 -384.8632 -384.8632 -2.6739283e-10 -2.2301456e-10 4.0133016e-11 -6.1929694e-10 -384.8632 0 Loop time of 0.566792 on 1 procs for 571 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.862763656 -384.863196672 -384.863196672 Force two-norm initial, final = 0.33622 1.81608e-12 Force max component initial, final = 0.198575 7.44578e-13 Final line search alpha, max atom move = 1 7.44578e-13 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48804 | 0.48804 | 0.48804 | 0.0 | 86.11 Neigh | 0.01555 | 0.01555 | 0.01555 | 0.0 | 2.74 Comm | 0.015651 | 0.015651 | 0.015651 | 0.0 | 2.76 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.03 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.09 Other | | 0.0469 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881542 -384.83903 -384.83903 75.68316 -130.57471 157.05551 200.56868 -384.83903 0 881600 -384.83962 -384.83962 -0.65377854 -5.4560579 1.020274 2.4744483 -384.83962 0 881700 -384.83963 -384.83963 1.3906001 1.5225417 1.0635449 1.5857136 -384.83963 0 881800 -384.83963 -384.83963 -0.91396852 -1.0437768 -0.94681395 -0.7513148 -384.83963 0 881900 -384.83963 -384.83963 -0.24895898 -0.78472693 -0.31116593 0.34901594 -384.83963 0 882000 -384.83963 -384.83963 -0.0059693683 -0.0035458728 -0.014784434 0.00042220237 -384.83963 0 882100 -384.83963 -384.83963 -0.0089359724 -0.018449594 0.0060168408 -0.014375164 -384.83963 0 882129 -384.83963 -384.83963 0.022388646 0.019198928 0.025674396 0.022292615 -384.83963 0 Loop time of 0.600248 on 1 procs for 587 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.839030501 -384.839628159 -384.839628159 Force two-norm initial, final = 0.35057 4.86649e-05 Force max component initial, final = 0.241185 3.08709e-05 Final line search alpha, max atom move = 1 3.08709e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50921 | 0.50921 | 0.50921 | 0.0 | 84.83 Neigh | 0.02359 | 0.02359 | 0.02359 | 0.0 | 3.93 Comm | 0.017009 | 0.017009 | 0.017009 | 0.0 | 2.83 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.10 Other | | 0.04975 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882129 -384.81564 -384.81564 75.761705 -111.538 135.67793 203.14518 -384.81564 0 882134 -384.81573 -384.81573 -41.814331 -85.524047 -86.63975 46.720803 -384.81573 0 Loop time of 0.029803 on 1 procs for 5 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.815639209 -384.81572806 -384.81572806 Force two-norm initial, final = 0.329813 0.168822 Force max component initial, final = 0.244308 0.104183 Final line search alpha, max atom move = 2.86177e-07 2.98148e-08 Iterations, force evaluations = 5 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021816 | 0.021816 | 0.021816 | 0.0 | 73.20 Neigh | 0.0048652 | 0.0048652 | 0.0048652 | 0.0 | 16.32 Comm | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.07 Other | | 0.002128 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 882134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882134 -384.79325 -384.79325 29.622359 -176.3745 30.529049 234.71253 -384.79325 0 882200 -384.79512 -384.79512 -1.6127416 -2.9604252 -1.9939203 0.11612073 -384.79512 0 882300 -384.79518 -384.79518 -0.11682106 -0.14335102 -0.11429598 -0.092816163 -384.79518 0 882400 -384.79518 -384.79518 0.35907758 0.68539333 0.27088398 0.12095544 -384.79518 0 882500 -384.79518 -384.79518 -0.14357774 -0.24266196 -0.012526071 -0.1755452 -384.79518 0 882600 -384.79518 -384.79518 -0.0071941969 -0.014177239 -0.012837368 0.005432016 -384.79518 0 882700 -384.79518 -384.79518 -0.0023917431 0.00064977411 -0.00020130409 -0.0076236994 -384.79518 0 882800 -384.79518 -384.79518 -0.0031535447 0.018319198 -0.025183483 -0.0025963483 -384.79518 0 882900 -384.79518 -384.79518 0.00014599769 0.00058127402 -0.00041196748 0.00026868655 -384.79518 0 883000 -384.79518 -384.79518 1.8239802e-07 1.4075208e-07 1.9440106e-07 2.1204093e-07 -384.79518 0 883034 -384.79518 -384.79518 -5.9727984e-09 -2.8307082e-08 7.0769075e-09 3.3117791e-09 -384.79518 0 Loop time of 1.11566 on 1 procs for 900 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.793245752 -384.795177923 -384.795177923 Force two-norm initial, final = 0.376233 4.88624e-11 Force max component initial, final = 0.282314 3.40568e-11 Final line search alpha, max atom move = 1 3.40568e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96583 | 0.96583 | 0.96583 | 0.0 | 86.57 Neigh | 0.026056 | 0.026056 | 0.026056 | 0.0 | 2.34 Comm | 0.025372 | 0.025372 | 0.025372 | 0.0 | 2.27 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.08 Other | | 0.09736 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 54 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 : 883034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883034 -384.77889 -384.77889 52.705548 -61.447563 79.256132 140.30808 -384.77889 0 883100 -384.77917 -384.77917 11.402175 15.478941 11.632242 7.0953433 -384.77917 0 883200 -384.77917 -384.77917 -0.015383922 -0.04741866 0.028996182 -0.027729287 -384.77917 0 883300 -384.77917 -384.77917 -0.0041637946 -0.003661398 -0.0078606703 -0.00096931559 -384.77917 0 883338 -384.77917 -384.77917 -0.0017210314 0.0019039313 -0.015546672 0.0084796466 -384.77917 0 Loop time of 0.303464 on 1 procs for 304 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.778890493 -384.779169292 -384.779169292 Force two-norm initial, final = 0.212475 2.31257e-05 Force max component initial, final = 0.168772 1.87008e-05 Final line search alpha, max atom move = 1 1.87008e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25436 | 0.25436 | 0.25436 | 0.0 | 83.82 Neigh | 0.015629 | 0.015629 | 0.015629 | 0.0 | 5.15 Comm | 0.0086868 | 0.0086868 | 0.0086868 | 0.0 | 2.86 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.09 Other | | 0.02448 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 883338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883338 -384.76899 -384.76899 33.385597 -37.489766 49.63988 88.006678 -384.76899 0 883400 -384.7691 -384.7691 -1.8754312 -4.1753073 -2.1661532 0.71516696 -384.7691 0 883500 -384.7691 -384.7691 -0.88406475 -1.0955351 0.73186423 -2.2885234 -384.7691 0 883600 -384.7691 -384.7691 -1.1018518 -0.13562054 -0.86191064 -2.3080242 -384.7691 0 883700 -384.7691 -384.7691 -1.2798824 -1.6732319 -2.1914324 0.025017077 -384.7691 0 883800 -384.7691 -384.7691 0.00041083264 0.0038473263 0.0020751029 -0.0046899313 -384.7691 0 883900 -384.7691 -384.7691 -2.4570055e-06 -1.1291325e-05 7.1128376e-05 -6.7208067e-05 -384.7691 0 884000 -384.7691 -384.7691 -5.2535856e-07 -7.128396e-07 -3.5077971e-07 -5.1245637e-07 -384.7691 0 884100 -384.7691 -384.7691 -8.5917894e-09 -4.0451747e-08 -2.6242293e-08 4.0918672e-08 -384.7691 0 884177 -384.7691 -384.7691 -7.8653062e-10 1.1446238e-09 -2.3128558e-09 -1.1913598e-09 -384.7691 0 Loop time of 1.16706 on 1 procs for 839 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.768993034 -384.769104319 -384.769104319 Force two-norm initial, final = 0.132836 3.89649e-12 Force max component initial, final = 0.105868 2.7823e-12 Final line search alpha, max atom move = 1 2.7823e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0338 | 1.0338 | 1.0338 | 0.0 | 88.58 Neigh | 0.014449 | 0.014449 | 0.014449 | 0.0 | 1.24 Comm | 0.023311 | 0.023311 | 0.023311 | 0.0 | 2.00 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.07 Other | | 0.09452 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 884177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884177 -384.76563 -384.76563 11.837677 -11.688068 17.508391 29.692708 -384.76563 0 884200 -384.76564 -384.76564 0.41802193 -0.51670483 1.7368261 0.033944459 -384.76564 0 884300 -384.76564 -384.76564 -0.57794229 -0.73164839 -0.74426613 -0.25791234 -384.76564 0 884400 -384.76564 -384.76564 -0.24747855 -0.10557462 -0.10077082 -0.53609021 -384.76564 0 884500 -384.76564 -384.76564 -0.31597953 -0.34850999 -0.45482027 -0.14460834 -384.76564 0 884600 -384.76564 -384.76564 0.18944701 -0.066726872 0.095918751 0.53914914 -384.76564 0 884700 -384.76564 -384.76564 0.043018795 0.077799319 -0.042972717 0.094229782 -384.76564 0 884800 -384.76564 -384.76564 0.0026923461 0.0050130866 0.0030986614 -3.4709766e-05 -384.76564 0 884888 -384.76564 -384.76564 3.3392371e-06 1.2155959e-05 -2.2632911e-05 2.0494664e-05 -384.76564 0 Loop time of 0.991227 on 1 procs for 711 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.765626551 -384.765643176 -384.765643176 Force two-norm initial, final = 0.0451608 4.62791e-07 Force max component initial, final = 0.0357208 9.3646e-08 Final line search alpha, max atom move = 1 9.3646e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84685 | 0.84685 | 0.84685 | 0.0 | 85.43 Neigh | 0.003885 | 0.003885 | 0.003885 | 0.0 | 0.39 Comm | 0.052099 | 0.052099 | 0.052099 | 0.0 | 5.26 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.07 Other | | 0.08751 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 884888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884888 -384.76932 -384.76932 -11.630261 13.546152 -16.350912 -32.086023 -384.76932 0 884900 -384.76933 -384.76933 -2.4843195 3.9092884 -2.6934727 -8.6687742 -384.76933 0 885000 -384.76934 -384.76934 -1.4526359 -0.87166848 -1.7163326 -1.7699068 -384.76934 0 885100 -384.76934 -384.76934 0.30977104 -0.043190541 0.73454591 0.23795774 -384.76934 0 885200 -384.76934 -384.76934 0.105621 0.02945061 0.1895561 0.097856279 -384.76934 0 885300 -384.76934 -384.76934 -0.056392256 -0.049757396 -0.05636741 -0.063051963 -384.76934 0 885400 -384.76934 -384.76934 0.013942271 0.068640848 0.0053189555 -0.032132992 -384.76934 0 885500 -384.76934 -384.76934 -0.0028578205 0.00018702665 -0.0041694868 -0.0045910013 -384.76934 0 885600 -384.76934 -384.76934 3.4992386e-06 -9.4319552e-05 -7.3691489e-05 0.00017850876 -384.76934 0 885700 -384.76934 -384.76934 3.1917059e-07 -2.7164144e-06 3.4346119e-06 2.3931426e-07 -384.76934 0 885800 -384.76934 -384.76934 -2.9484147e-07 -1.6285925e-06 4.2434768e-07 3.1972039e-07 -384.76934 0 885900 -384.76934 -384.76934 1.5563457e-07 2.3013374e-07 8.948291e-08 1.4728706e-07 -384.76934 0 886000 -384.76934 -384.76934 -1.1431651e-08 -5.3349791e-08 1.9134407e-08 -7.9569788e-11 -384.76934 0 886027 -384.76934 -384.76934 1.3292537e-09 5.4383303e-09 1.1721387e-09 -2.6227079e-09 -384.76934 0 Loop time of 1.35837 on 1 procs for 1139 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.769317585 -384.769335651 -384.769335651 Force two-norm initial, final = 0.0476936 1.30746e-11 Force max component initial, final = 0.0386006 6.54222e-12 Final line search alpha, max atom move = 1 6.54222e-12 Iterations, force evaluations = 1139 2277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1875 | 1.1875 | 1.1875 | 0.0 | 87.42 Neigh | 0.019359 | 0.019359 | 0.019359 | 0.0 | 1.43 Comm | 0.031404 | 0.031404 | 0.031404 | 0.0 | 2.31 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.02 Modify | 0.001183 | 0.001183 | 0.001183 | 0.0 | 0.09 Other | | 0.1187 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 886027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886027 -384.77948 -384.77948 -32.575304 38.489826 -47.509615 -88.706122 -384.77948 0 886100 -384.77959 -384.77959 -8.9646679 -13.751527 -7.3715482 -5.7709283 -384.77959 0 886200 -384.7796 -384.7796 0.065635555 -0.090274284 -0.18728754 0.47446849 -384.7796 0 886300 -384.7796 -384.7796 -0.037599038 0.045327503 0.049143769 -0.20726839 -384.7796 0 886400 -384.7796 -384.7796 0.00082260223 -0.0018927266 0.012891723 -0.0085311894 -384.7796 0 886500 -384.7796 -384.7796 0.00045721387 0.00053843687 0.00064511501 0.00018808972 -384.7796 0 886600 -384.7796 -384.7796 3.0037259e-07 1.8659807e-06 3.219877e-06 -4.1847398e-06 -384.7796 0 886700 -384.7796 -384.7796 3.3228083e-08 3.7784569e-08 3.6932196e-08 2.4967484e-08 -384.7796 0 886745 -384.7796 -384.7796 7.7187954e-10 8.3342527e-10 7.7830553e-10 7.0390781e-10 -384.7796 0 Loop time of 0.823004 on 1 procs for 718 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.779480212 -384.779595897 -384.779595897 Force two-norm initial, final = 0.132823 3.21717e-12 Force max component initial, final = 0.106715 1.0025e-12 Final line search alpha, max atom move = 1 1.0025e-12 Iterations, force evaluations = 718 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67828 | 0.67828 | 0.67828 | 0.0 | 82.42 Neigh | 0.034882 | 0.034882 | 0.034882 | 0.0 | 4.24 Comm | 0.028565 | 0.028565 | 0.028565 | 0.0 | 3.47 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.08 Other | | 0.08047 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 886745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886745 -384.79543 -384.79543 -50.756832 62.194393 -76.550272 -137.91462 -384.79543 0 886800 -384.79569 -384.79569 1.0843368 3.0156543 -2.462797 2.7001533 -384.79569 0 886900 -384.79571 -384.79571 0.19301848 -0.58193618 2.4787155 -1.3177239 -384.79571 0 887000 -384.79571 -384.79571 -0.0070878576 -0.19797395 0.10467689 0.072033487 -384.79571 0 887100 -384.79571 -384.79571 0.00029294332 0.00029453005 0.00029280212 0.00029149779 -384.79571 0 887200 -384.79571 -384.79571 -1.8417441e-07 -4.1283169e-08 1.3100959e-07 -6.4224965e-07 -384.79571 0 887209 -384.79571 -384.79571 -3.142313e-08 -9.2459889e-09 -1.6599139e-09 -8.3363487e-08 -384.79571 0 Loop time of 0.475531 on 1 procs for 464 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 = -384.795428082 -384.79570731 -384.79570731 Force two-norm initial, final = 0.208863 2.34111e-10 Force max component initial, final = 0.165905 1.0029e-10 Final line search alpha, max atom move = 1 1.0029e-10 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40217 | 0.40217 | 0.40217 | 0.0 | 84.57 Neigh | 0.018411 | 0.018411 | 0.018411 | 0.0 | 3.87 Comm | 0.013689 | 0.013689 | 0.013689 | 0.0 | 2.88 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.10 Other | | 0.04071 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887209 -384.81612 -384.81612 -65.175432 85.462694 -105.82495 -175.16404 -384.81612 0 887300 -384.81657 -384.81657 -0.80819197 0.10042992 3.9714254 -6.4964312 -384.81657 0 887400 -384.81658 -384.81658 -0.7892698 -1.3519214 -0.3185216 -0.69736642 -384.81658 0 887500 -384.81658 -384.81658 -0.059153546 0.0056129644 -0.12933175 -0.053741852 -384.81658 0 887600 -384.81658 -384.81658 -0.089756918 -0.095672548 -0.087929683 -0.085668523 -384.81658 0 887700 -384.81658 -384.81658 -0.0010624662 -0.0073512579 0.00048245371 0.0036814055 -384.81658 0 887800 -384.81658 -384.81658 7.8239746e-07 5.1162045e-06 -8.6268415e-06 5.8578294e-06 -384.81658 0 887900 -384.81658 -384.81658 4.6522244e-08 1.2370103e-07 -9.5997755e-08 1.1186345e-07 -384.81658 0 888000 -384.81658 -384.81658 6.2800917e-11 -1.0065014e-09 1.0312029e-11 1.1845921e-09 -384.81658 0 888001 -384.81658 -384.81658 3.48984e-11 8.1298644e-09 5.0814505e-09 -1.310662e-08 -384.81658 0 Loop time of 0.968273 on 1 procs for 792 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.816119198 -384.816576744 -384.816576744 Force two-norm initial, final = 0.272852 2.03492e-11 Force max component initial, final = 0.210699 1.5767e-11 Final line search alpha, max atom move = 1 1.5767e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81988 | 0.81988 | 0.81988 | 0.0 | 84.67 Neigh | 0.037203 | 0.037203 | 0.037203 | 0.0 | 3.84 Comm | 0.034217 | 0.034217 | 0.034217 | 0.0 | 3.53 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.07 Other | | 0.07611 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888001 -384.83938 -384.83938 -72.074829 108.39119 -130.27166 -194.34402 -384.83938 0 888100 -384.83995 -384.83995 -9.4841244 -7.4264476 -16.098899 -4.9270267 -384.83995 0 888200 -384.83995 -384.83995 -0.64614893 -0.88578354 0.008671077 -1.0613343 -384.83995 0 888300 -384.83995 -384.83995 -0.21375472 -0.073717363 -0.55419267 -0.013354113 -384.83995 0 888400 -384.83995 -384.83995 0.01413365 -0.032994306 0.036689288 0.038705969 -384.83995 0 888500 -384.83995 -384.83995 0.0002959428 0.00016426743 0.0025011843 -0.0017776233 -384.83995 0 888600 -384.83995 -384.83995 -4.7852709e-05 -0.00024614649 8.5466899e-05 1.7121461e-05 -384.83995 0 888700 -384.83995 -384.83995 4.5336939e-06 5.923809e-06 7.2887331e-06 3.8853951e-07 -384.83995 0 888800 -384.83995 -384.83995 -1.3306643e-08 -1.0702294e-08 -1.4055606e-08 -1.5162029e-08 -384.83995 0 888801 -384.83995 -384.83995 -1.4183487e-09 5.04529e-09 1.0586476e-09 -1.0358984e-08 -384.83995 0 Loop time of 0.810584 on 1 procs for 800 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 = -384.839376769 -384.839953269 -384.839953269 Force two-norm initial, final = 0.31665 1.4015e-11 Force max component initial, final = 0.233748 1.24606e-11 Final line search alpha, max atom move = 1 1.24606e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67586 | 0.67586 | 0.67586 | 0.0 | 83.38 Neigh | 0.036928 | 0.036928 | 0.036928 | 0.0 | 4.56 Comm | 0.031423 | 0.031423 | 0.031423 | 0.0 | 3.88 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.09 Other | | 0.06549 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888801 -384.86191 -384.86191 -68.136791 128.92063 -147.31633 -186.01467 -384.86191 0 888900 -384.86281 -384.86281 11.289027 16.415777 -1.6454294 19.096733 -384.86281 0 889000 -384.86281 -384.86281 -0.85988389 -0.69940112 -0.011257191 -1.8689934 -384.86281 0 889100 -384.86281 -384.86281 -0.4534218 -0.017577554 0.10360451 -1.4462924 -384.86281 0 889200 -384.86281 -384.86281 -0.040274953 -0.0434931 -0.040203125 -0.037128633 -384.86281 0 889240 -384.86281 -384.86281 7.2968665e-06 -0.0035372666 -0.0051035102 0.0086626673 -384.86281 0 Loop time of 0.579777 on 1 procs for 439 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.861910353 -384.862810663 -384.862810663 Force two-norm initial, final = 0.330733 1.54126e-05 Force max component initial, final = 0.223707 1.04191e-05 Final line search alpha, max atom move = 1 1.04191e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46385 | 0.46385 | 0.46385 | 0.0 | 80.01 Neigh | 0.048134 | 0.048134 | 0.048134 | 0.0 | 8.30 Comm | 0.016283 | 0.016283 | 0.016283 | 0.0 | 2.81 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.09 Other | | 0.05091 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889240 -384.88059 -384.88059 -54.060315 146.06186 -156.67238 -151.57043 -384.88059 0 889300 -384.88099 -384.88099 4.8131323 5.1793224 3.0274542 6.2326205 -384.88099 0 889400 -384.88099 -384.88099 0.91158665 1.0734037 0.44229071 1.2190655 -384.88099 0 889500 -384.88099 -384.88099 -0.14267423 0.52646497 -0.73323691 -0.22125074 -384.88099 0 889600 -384.88099 -384.88099 0.05004875 0.029338991 0.068763189 0.052044071 -384.88099 0 889700 -384.88099 -384.88099 -0.0023058125 -0.0027804615 0.00067874268 -0.0048157188 -384.88099 0 889800 -384.88099 -384.88099 1.7372567e-05 1.1974783e-05 -2.8510876e-05 6.8653793e-05 -384.88099 0 889859 -384.88099 -384.88099 2.5217753e-05 1.5405619e-05 3.4436125e-05 2.5811515e-05 -384.88099 0 Loop time of 0.785478 on 1 procs for 619 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.880587965 -384.880991396 -384.880991396 Force two-norm initial, final = 0.319731 5.75065e-08 Force max component initial, final = 0.188401 4.14168e-08 Final line search alpha, max atom move = 1 4.14168e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67498 | 0.67498 | 0.67498 | 0.0 | 85.93 Neigh | 0.020756 | 0.020756 | 0.020756 | 0.0 | 2.64 Comm | 0.021282 | 0.021282 | 0.021282 | 0.0 | 2.71 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.09 Other | | 0.06759 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889859 -384.89109 -384.89109 -30.266474 153.11853 -158.2662 -85.651746 -384.89109 0 889900 -384.89126 -384.89126 -0.51468805 -0.2055609 -1.3720892 0.033585928 -384.89126 0 890000 -384.89127 -384.89127 0.1769894 -0.22436281 1.0924718 -0.33714075 -384.89127 0 890100 -384.89127 -384.89127 -1.103996 -0.4419119 -1.5607149 -1.3093612 -384.89127 0 890200 -384.89127 -384.89127 0.26438101 0.24140045 0.096717519 0.45502504 -384.89127 0 890300 -384.89127 -384.89127 0.00092509496 0.00093053955 0.0009909867 0.00085375862 -384.89127 0 890400 -384.89127 -384.89127 1.3977331e-06 -1.3246522e-05 9.3367185e-06 8.1030029e-06 -384.89127 0 890500 -384.89127 -384.89127 2.8197122e-10 1.2648179e-07 -1.4503e-07 1.9394119e-08 -384.89127 0 890525 -384.89127 -384.89127 -4.9886369e-08 -6.6934132e-08 -4.8489746e-08 -3.4235229e-08 -384.89127 0 Loop time of 1.13781 on 1 procs for 666 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.891092125 -384.891269003 -384.891269003 Force two-norm initial, final = 0.28571 1.08035e-10 Force max component initial, final = 0.190303 8.04531e-11 Final line search alpha, max atom move = 1 8.04531e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98007 | 0.98007 | 0.98007 | 0.0 | 86.14 Neigh | 0.020284 | 0.020284 | 0.020284 | 0.0 | 1.78 Comm | 0.037378 | 0.037378 | 0.037378 | 0.0 | 3.29 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.07 Other | | 0.09914 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890525 -384.88985 -384.88985 4.3284249 153.01166 -152.33475 12.308373 -384.88985 0 890600 -384.88992 -384.88992 -0.83261661 -0.60212977 -1.4597478 -0.43597221 -384.88992 0 890700 -384.88992 -384.88992 -0.1052823 -0.33673647 -0.10127152 0.1221611 -384.88992 0 890800 -384.88992 -384.88992 -0.011541543 -0.008344492 -0.0001380116 -0.026142126 -384.88992 0 890900 -384.88992 -384.88992 4.0959342e-05 -0.0010723144 0.0011731852 2.2007248e-05 -384.88992 0 891000 -384.88992 -384.88992 -2.9929306e-09 1.3596731e-07 -5.9324269e-08 -8.5621833e-08 -384.88992 0 891018 -384.88992 -384.88992 -1.8699663e-09 2.4526003e-09 -3.2280706e-09 -4.8344284e-09 -384.88992 0 Loop time of 0.542405 on 1 procs for 493 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.889845609 -384.889918208 -384.889918208 Force two-norm initial, final = 0.260304 8.79657e-12 Force max component initial, final = 0.183978 5.81276e-12 Final line search alpha, max atom move = 1 5.81276e-12 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4791 | 0.4791 | 0.4791 | 0.0 | 88.33 Neigh | 0.003046 | 0.003046 | 0.003046 | 0.0 | 0.56 Comm | 0.013972 | 0.013972 | 0.013972 | 0.0 | 2.58 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.09 Other | | 0.04568 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 891018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891018 -384.87345 -384.87345 49.409638 141.62269 -132.5372 139.14342 -384.87345 0 891025 -384.87365 -384.87365 96.49206 64.106584 78.641642 146.72795 -384.87365 0 Loop time of 0.0272191 on 1 procs for 7 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.873450026 -384.873650507 -384.873650507 Force two-norm initial, final = 0.291239 0.216069 Force max component initial, final = 0.170285 0.176406 Final line search alpha, max atom move = 1.55981e-07 2.75159e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020546 | 0.020546 | 0.020546 | 0.0 | 75.49 Neigh | 0.0038781 | 0.0038781 | 0.0038781 | 0.0 | 14.25 Comm | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.11 Other | | 0.001888 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891025 -384.83929 -384.83929 199.95237 191.21475 -26.505442 435.14782 -384.83929 0 891100 -384.84118 -384.84118 -28.208813 -13.948315 -44.413587 -26.264538 -384.84118 0 891200 -384.84122 -384.84122 -0.18812603 -0.15978656 -0.25996344 -0.14462811 -384.84122 0 891300 -384.84122 -384.84122 0.4866153 0.68144396 0.60653766 0.17186427 -384.84122 0 891400 -384.84122 -384.84122 0.015474059 0.018623497 0.016542027 0.011256654 -384.84122 0 891500 -384.84122 -384.84122 -1.8424512e-05 -3.6228505e-05 -3.4186704e-05 1.5141672e-05 -384.84122 0 891600 -384.84122 -384.84122 4.8603458e-11 1.9517569e-09 -7.8962092e-09 6.0902627e-09 -384.84122 0 891669 -384.84122 -384.84122 -5.464971e-10 -2.1308264e-09 1.4753422e-09 -9.8400711e-10 -384.84122 0 Loop time of 0.773066 on 1 procs for 644 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.839293065 -384.841222047 -384.841222047 Force two-norm initial, final = 0.58552 4.11624e-12 Force max component initial, final = 0.523182 2.5624e-12 Final line search alpha, max atom move = 1 2.5624e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65675 | 0.65675 | 0.65675 | 0.0 | 84.95 Neigh | 0.023696 | 0.023696 | 0.023696 | 0.0 | 3.07 Comm | 0.019386 | 0.019386 | 0.019386 | 0.0 | 2.51 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.09 Other | | 0.07246 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891669 -384.79209 -384.79209 149.95995 99.081064 -69.53641 420.33518 -384.79209 0 891700 -384.79432 -384.79432 12.831469 12.689543 13.925674 11.879189 -384.79432 0 891800 -384.79451 -384.79451 -0.208731 -1.2974136 -1.2799409 1.9511615 -384.79451 0 891900 -384.79451 -384.79451 -0.42676324 -0.42366722 -0.41113798 -0.44548452 -384.79451 0 892000 -384.79451 -384.79451 -0.078042313 -0.097834946 -0.012822683 -0.12346931 -384.79451 0 892100 -384.79451 -384.79451 -0.049143538 0.044177242 -0.2389555 0.047347641 -384.79451 0 892191 -384.79451 -384.79451 0.00028046824 -0.005391116 0.0082936525 -0.0020611317 -384.79451 0 Loop time of 0.78268 on 1 procs for 522 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.792094622 -384.79450999 -384.79450999 Force two-norm initial, final = 0.544347 1.28e-05 Force max component initial, final = 0.505505 9.97812e-06 Final line search alpha, max atom move = 1 9.97812e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6149 | 0.6149 | 0.6149 | 0.0 | 78.56 Neigh | 0.086905 | 0.086905 | 0.086905 | 0.0 | 11.10 Comm | 0.024996 | 0.024996 | 0.024996 | 0.0 | 3.19 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.07 Other | | 0.05525 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 67 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892191 -384.73405 -384.73405 186.44103 65.43228 -36.833915 530.72474 -384.73405 0 892200 -384.73683 -384.73683 144.76075 223.51172 90.977414 119.79311 -384.73683 0 892300 -384.73775 -384.73775 0.5737622 0.74499447 0.53073071 0.44556141 -384.73775 0 892400 -384.73776 -384.73776 -0.25976621 0.14661665 -1.1911876 0.26527233 -384.73776 0 892500 -384.73776 -384.73776 -0.38817989 -0.066082223 -0.61206212 -0.48639532 -384.73776 0 892600 -384.73776 -384.73776 0.036470025 -0.20118705 -0.34547245 0.65606957 -384.73776 0 892700 -384.73776 -384.73776 -0.0005255171 -0.010095271 0.019160734 -0.010642015 -384.73776 0 892800 -384.73776 -384.73776 -0.0017424093 -0.0080798381 -0.005519536 0.0083721462 -384.73776 0 892858 -384.73776 -384.73776 1.4878371e-06 -0.00085647519 0.00068524817 0.00017569053 -384.73776 0 Loop time of 0.880359 on 1 procs for 667 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.734053946 -384.737756022 -384.737756022 Force two-norm initial, final = 0.667922 1.51847e-06 Force max component initial, final = 0.638393 1.03064e-06 Final line search alpha, max atom move = 1 1.03064e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7453 | 0.7453 | 0.7453 | 0.0 | 84.66 Neigh | 0.049362 | 0.049362 | 0.049362 | 0.0 | 5.61 Comm | 0.01926 | 0.01926 | 0.01926 | 0.0 | 2.19 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.07 Other | | 0.06571 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892858 -384.67026 -384.67026 212.02744 39.064336 -8.3852061 605.40319 -384.67026 0 892900 -384.6746 -384.6746 11.355116 31.051448 0.93040498 2.0834955 -384.6746 0 893000 -384.67492 -384.67492 1.8281031 6.130213 -0.44913653 -0.19676699 -384.67492 0 893100 -384.67492 -384.67492 0.83525437 2.1470451 -0.15283286 0.51155087 -384.67492 0 893200 -384.67492 -384.67492 0.63431644 0.23500099 -0.45300665 2.120955 -384.67492 0 893300 -384.67492 -384.67492 0.22554924 0.06410607 0.004110352 0.60843129 -384.67492 0 893400 -384.67492 -384.67492 0.25913388 0.05584658 0.25696643 0.46458864 -384.67492 0 893500 -384.67492 -384.67492 0.079730341 0.061528249 0.11972942 0.057933351 -384.67492 0 893600 -384.67492 -384.67492 0.0016441002 0.024193896 -0.0071705324 -0.012091063 -384.67492 0 893700 -384.67492 -384.67492 0.01963853 0.018587683 0.021784622 0.018543284 -384.67492 0 893800 -384.67492 -384.67492 -1.3124445e-05 -0.00012164859 0.00014968854 -6.7413288e-05 -384.67492 0 893900 -384.67492 -384.67492 6.4323688e-08 -1.9585815e-06 1.2501195e-06 9.0143305e-07 -384.67492 0 893941 -384.67492 -384.67492 3.1681097e-06 2.9960074e-06 3.023984e-06 3.4843377e-06 -384.67492 0 Loop time of 1.10544 on 1 procs for 1083 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 = -384.670255346 -384.67492189 -384.67492189 Force two-norm initial, final = 0.755899 6.62428e-09 Force max component initial, final = 0.728414 4.19123e-09 Final line search alpha, max atom move = 1 4.19123e-09 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94988 | 0.94988 | 0.94988 | 0.0 | 85.93 Neigh | 0.033711 | 0.033711 | 0.033711 | 0.0 | 3.05 Comm | 0.030446 | 0.030446 | 0.030446 | 0.0 | 2.75 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.02 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.09 Other | | 0.09019 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 75 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893941 -384.60544 -384.60544 222.9133 15.41889 13.547548 639.77346 -384.60544 0 894000 -384.6104 -384.6104 -19.331221 4.0947666 -16.443522 -45.644909 -384.6104 0 894100 -384.61052 -384.61052 2.9649812 -4.6037658 6.9775668 6.5211426 -384.61052 0 894200 -384.61053 -384.61053 -1.0971585 -1.0252289 -1.470992 -0.79525457 -384.61053 0 894300 -384.61053 -384.61053 0.087939296 0.043675946 0.15060417 0.069537775 -384.61053 0 894400 -384.61053 -384.61053 -0.0025183961 -0.0020212506 -0.0019162115 -0.0036177261 -384.61053 0 894500 -384.61053 -384.61053 -2.7542727e-05 -9.1600128e-07 3.3701496e-05 -0.00011541367 -384.61053 0 894600 -384.61053 -384.61053 -5.3626001e-07 -6.8994354e-06 1.2162597e-06 4.0743957e-06 -384.61053 0 894700 -384.61053 -384.61053 -2.6311482e-09 -1.1282303e-09 -7.1031903e-11 -6.6941822e-09 -384.61053 0 894763 -384.61053 -384.61053 -2.3953945e-10 -1.0953877e-09 1.3566766e-09 -9.7990721e-10 -384.61053 0 Loop time of 1.06164 on 1 procs for 822 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.605444939 -384.610526554 -384.610526554 Force two-norm initial, final = 0.797016 2.76011e-12 Force max component initial, final = 0.770012 1.63346e-12 Final line search alpha, max atom move = 1 1.63346e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9003 | 0.9003 | 0.9003 | 0.0 | 84.80 Neigh | 0.035132 | 0.035132 | 0.035132 | 0.0 | 3.31 Comm | 0.039921 | 0.039921 | 0.039921 | 0.0 | 3.76 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.08 Other | | 0.08526 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 85 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894763 -384.54315 -384.54315 221.28739 -2.136956 28.41832 637.58082 -384.54315 0 894800 -384.54779 -384.54779 -38.092594 -77.160933 1.2000986 -38.316946 -384.54779 0 894900 -384.54811 -384.54811 -0.23342712 -0.052042012 -0.32370592 -0.32453342 -384.54811 0 895000 -384.54811 -384.54811 0.86534858 1.1236312 0.16679661 1.3056179 -384.54811 0 895100 -384.54811 -384.54811 0.11469344 -0.0076563616 0.10898024 0.24275646 -384.54811 0 895200 -384.54811 -384.54811 0.0846513 0.11292435 -0.17425786 0.31528741 -384.54811 0 895300 -384.54811 -384.54811 0.040961575 0.14003236 -0.048029023 0.030881389 -384.54811 0 895400 -384.54811 -384.54811 0.01000596 -0.043166471 0.044644064 0.028540286 -384.54811 0 895500 -384.54811 -384.54811 -7.3827704e-05 0.00015453847 -0.0031401533 0.0027641317 -384.54811 0 895600 -384.54811 -384.54811 -1.3678017e-05 -1.3790531e-05 -1.2762928e-05 -1.4480591e-05 -384.54811 0 895700 -384.54811 -384.54811 -1.1656771e-06 -5.6139422e-07 -1.6246381e-06 -1.310999e-06 -384.54811 0 895775 -384.54811 -384.54811 -1.0044532e-08 -8.8539414e-09 -9.9923247e-09 -1.1287331e-08 -384.54811 0 Loop time of 1.50723 on 1 procs for 1012 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.543154067 -384.548107886 -384.548107886 Force two-norm initial, final = 0.794114 2.41442e-11 Force max component initial, final = 0.76764 1.3587e-11 Final line search alpha, max atom move = 1 1.3587e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2835 | 1.2835 | 1.2835 | 0.0 | 85.16 Neigh | 0.085745 | 0.085745 | 0.085745 | 0.0 | 5.69 Comm | 0.031617 | 0.031617 | 0.031617 | 0.0 | 2.10 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 0.08 Other | | 0.105 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895775 -384.48577 -384.48577 209.78313 -13.528655 36.889934 605.98812 -384.48577 0 895800 -384.4898 -384.4898 -9.5926554 -13.763348 -14.740971 -0.27364744 -384.4898 0 895900 -384.49019 -384.49019 -6.6402143 -20.870812 3.1007025 -2.150533 -384.49019 0 896000 -384.49019 -384.49019 0.53339633 0.1533869 1.7151068 -0.2683047 -384.49019 0 896100 -384.49019 -384.49019 0.067772224 0.062204105 0.14836294 -0.0072503735 -384.49019 0 896200 -384.49019 -384.49019 0.001593714 -0.0077138249 0.0019179725 0.010576994 -384.49019 0 896292 -384.49019 -384.49019 -0.013504424 0.005437082 -0.018959934 -0.026990419 -384.49019 0 Loop time of 0.794389 on 1 procs for 517 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.485773107 -384.490193904 -384.490193904 Force two-norm initial, final = 0.75509 4.05292e-05 Force max component initial, final = 0.729869 3.25023e-05 Final line search alpha, max atom move = 1 3.25023e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69212 | 0.69212 | 0.69212 | 0.0 | 87.13 Neigh | 0.0358 | 0.0358 | 0.0358 | 0.0 | 4.51 Comm | 0.017792 | 0.017792 | 0.017792 | 0.0 | 2.24 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.01 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.07 Other | | 0.04806 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 77 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896292 -384.49724 -384.49724 -24.32592 -9.1540876 6.5487484 -70.372421 -384.49724 0 896300 -384.49729 -384.49729 0.58057603 -0.12746612 3.6311995 -1.7620053 -384.49729 0 896400 -384.49731 -384.49731 0.41213968 -0.91892086 0.99773872 1.1576012 -384.49731 0 896500 -384.49731 -384.49731 0.58286185 0.12459814 1.0575592 0.56642827 -384.49731 0 896600 -384.49731 -384.49731 0.1981739 0.77500357 -0.17422834 -0.006253528 -384.49731 0 896700 -384.49731 -384.49731 0.10560914 0.11744256 0.12837037 0.071014482 -384.49731 0 896800 -384.49731 -384.49731 5.2985944e-05 -0.00070891204 0.0024551952 -0.0015873253 -384.49731 0 896802 -384.49731 -384.49731 -0.00039728328 -0.0004191802 -0.00040358527 -0.00036908436 -384.49731 0 Loop time of 0.849027 on 1 procs for 510 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.497242367 -384.497307089 -384.497307089 Force two-norm initial, final = 0.0885071 9.28366e-07 Force max component initial, final = 0.084789 5.0503e-07 Final line search alpha, max atom move = 1 5.0503e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75492 | 0.75492 | 0.75492 | 0.0 | 88.92 Neigh | 0.034833 | 0.034833 | 0.034833 | 0.0 | 4.10 Comm | 0.014214 | 0.014214 | 0.014214 | 0.0 | 1.67 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.06 Other | | 0.04441 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896802 -384.44217 -384.44217 189.47017 -21.286699 41.622698 548.07452 -384.44217 0 896900 -384.44574 -384.44574 15.645022 24.926836 13.696679 8.311551 -384.44574 0 897000 -384.44577 -384.44577 -1.7492241 -2.9606738 -1.2980715 -0.98892707 -384.44577 0 897100 -384.44577 -384.44577 -0.8042591 -0.69998623 -0.68607388 -1.0267172 -384.44577 0 897200 -384.44577 -384.44577 -0.48983749 -0.143707 -0.86499852 -0.46080694 -384.44577 0 897300 -384.44577 -384.44577 -0.31828442 -0.14686731 -0.5926939 -0.21529204 -384.44577 0 897400 -384.44577 -384.44577 -0.13222055 -0.063890546 -0.33347059 0.00069948716 -384.44577 0 897500 -384.44577 -384.44577 -0.1682524 -0.15157298 -0.2561278 -0.097056423 -384.44577 0 897600 -384.44577 -384.44577 -0.0049551101 -7.1397518e-05 0.0056615664 -0.020455499 -384.44577 0 897700 -384.44577 -384.44577 -1.1621725e-06 2.6161035e-06 -8.6938173e-06 2.5911964e-06 -384.44577 0 897800 -384.44577 -384.44577 1.3322144e-07 1.389778e-07 1.3611514e-07 1.2457137e-07 -384.44577 0 897900 -384.44577 -384.44577 -2.0156664e-09 -5.1295544e-09 -3.7620474e-09 2.8446025e-09 -384.44577 0 897922 -384.44577 -384.44577 5.3356035e-08 5.9699579e-08 4.3174057e-08 5.719447e-08 -384.44577 0 Loop time of 1.36577 on 1 procs for 1120 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.442166882 -384.445768719 -384.445768719 Force two-norm initial, final = 0.683595 1.12707e-10 Force max component initial, final = 0.660324 7.19633e-11 Final line search alpha, max atom move = 1 7.19633e-11 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1557 | 1.1557 | 1.1557 | 0.0 | 84.62 Neigh | 0.04576 | 0.04576 | 0.04576 | 0.0 | 3.35 Comm | 0.035579 | 0.035579 | 0.035579 | 0.0 | 2.61 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.0012174 | 0.0012174 | 0.0012174 | 0.0 | 0.09 Other | | 0.1273 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897922 -384.39869 -384.39869 165.31197 -26.094086 40.083053 481.94694 -384.39869 0 898000 -384.40141 -384.40141 -4.5125538 -4.7360136 -6.6464886 -2.1551593 -384.40141 0 898100 -384.40147 -384.40147 0.068787013 -0.37667477 -0.32396897 0.90700478 -384.40147 0 898200 -384.40147 -384.40147 -0.48304829 -0.38034518 -0.48728559 -0.58151412 -384.40147 0 898300 -384.40147 -384.40147 4.0471366e-05 0.00068104105 -0.00025906099 -0.00030056596 -384.40147 0 898315 -384.40147 -384.40147 -0.0013179309 -0.00017183852 -0.00017206022 -0.0036098938 -384.40147 0 Loop time of 0.602262 on 1 procs for 393 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.398686674 -384.401466144 -384.401466144 Force two-norm initial, final = 0.601566 4.38451e-06 Force max component initial, final = 0.580849 4.3502e-06 Final line search alpha, max atom move = 1 4.3502e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4952 | 0.4952 | 0.4952 | 0.0 | 82.22 Neigh | 0.051866 | 0.051866 | 0.051866 | 0.0 | 8.61 Comm | 0.015655 | 0.015655 | 0.015655 | 0.0 | 2.60 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.07 Other | | 0.03903 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 109 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898315 -384.36222 -384.36222 140.82881 -22.138901 36.917324 407.70801 -384.36222 0 898400 -384.36419 -384.36419 -0.80250566 -1.2989884 -1.4228928 0.31436421 -384.36419 0 898500 -384.36422 -384.36422 0.1062965 0.29569645 0.080255736 -0.057062686 -384.36422 0 898600 -384.36422 -384.36422 -0.36143874 -0.35073114 -0.33408091 -0.39950416 -384.36422 0 898700 -384.36422 -384.36422 0.15643561 0.18901806 0.14088893 0.13939983 -384.36422 0 898800 -384.36422 -384.36422 0.01490595 0.012055059 0.0080855028 0.024577288 -384.36422 0 898900 -384.36422 -384.36422 -0.00032557773 4.8937888e-06 0.00032607159 -0.0013076986 -384.36422 0 899000 -384.36422 -384.36422 -8.5040438e-07 5.9593974e-06 -1.1407916e-05 2.8973058e-06 -384.36422 0 899100 -384.36422 -384.36422 -1.9251536e-09 -5.1656925e-09 -7.7047734e-10 1.60709e-10 -384.36422 0 899144 -384.36422 -384.36422 -1.9770828e-10 7.7037095e-10 1.9986664e-09 -3.3621622e-09 -384.36422 0 Loop time of 1.10167 on 1 procs for 829 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.3622216 -384.364215479 -384.364215479 Force two-norm initial, final = 0.509035 6.95869e-12 Force max component initial, final = 0.491526 4.05303e-12 Final line search alpha, max atom move = 1 4.05303e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93142 | 0.93142 | 0.93142 | 0.0 | 84.55 Neigh | 0.032934 | 0.032934 | 0.032934 | 0.0 | 2.99 Comm | 0.026583 | 0.026583 | 0.026583 | 0.0 | 2.41 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.08 Other | | 0.1096 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19515 ave 19515 max 19515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19515 Ave neighs/atom = 168.233 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899144 -384.33338 -384.33338 112.62357 -20.315 30.783907 327.40179 -384.33338 0 899200 -384.33463 -384.33463 -23.048871 -57.940048 2.8864868 -14.093051 -384.33463 0 899300 -384.33468 -384.33468 -0.022522471 -0.29351041 0.072823492 0.15311951 -384.33468 0 899400 -384.33468 -384.33468 0.15952581 0.18490246 0.15959539 0.1340796 -384.33468 0 899500 -384.33468 -384.33468 -0.00032211385 0.00063336445 0.012679947 -0.014279653 -384.33468 0 899600 -384.33468 -384.33468 -5.9894092e-07 -5.7138338e-06 -7.2880418e-06 1.1205053e-05 -384.33468 0 899678 -384.33468 -384.33468 -2.8568769e-08 -2.3979642e-08 -3.7073382e-08 -2.4653283e-08 -384.33468 0 Loop time of 0.758916 on 1 procs for 534 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.3333828 -384.334676405 -384.334676405 Force two-norm initial, final = 0.408953 6.12861e-11 Force max component initial, final = 0.394817 4.4716e-11 Final line search alpha, max atom move = 1 4.4716e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62589 | 0.62589 | 0.62589 | 0.0 | 82.47 Neigh | 0.038718 | 0.038718 | 0.038718 | 0.0 | 5.10 Comm | 0.017965 | 0.017965 | 0.017965 | 0.0 | 2.37 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.07 Other | | 0.07568 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19515 ave 19515 max 19515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19515 Ave neighs/atom = 168.233 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899678 -384.31235 -384.31235 82.695092 -17.409663 23.03711 242.45783 -384.31235 0 899700 -384.31299 -384.31299 -36.258049 -71.472438 1.266382 -38.56809 -384.31299 0 899800 -384.31307 -384.31307 -0.017048017 -0.68846177 -0.34756587 0.98488359 -384.31307 0 899900 -384.31307 -384.31307 -0.51030617 -0.19396993 -0.8959449 -0.44100369 -384.31307 0 900000 -384.31307 -384.31307 -0.12706292 -0.070311314 -0.11947519 -0.19140225 -384.31307 0 900100 -384.31307 -384.31307 0.11344819 0.14320743 -0.064763483 0.26190062 -384.31307 0 900200 -384.31307 -384.31307 -0.0019000485 -8.8233913e-05 -0.0030571397 -0.0025547717 -384.31307 0 900300 -384.31307 -384.31307 -4.8372644e-06 2.3245918e-05 -3.9577234e-06 -3.3799988e-05 -384.31307 0 900400 -384.31307 -384.31307 -5.4266039e-08 6.0199919e-07 -6.3122141e-07 -1.3357589e-07 -384.31307 0 900476 -384.31307 -384.31307 -6.084476e-10 -2.358326e-09 -6.5256413e-11 5.9823966e-10 -384.31307 0 Loop time of 1.48151 on 1 procs for 798 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.312350344 -384.313074173 -384.313074173 Force two-norm initial, final = 0.303134 5.15131e-12 Force max component initial, final = 0.292447 2.84521e-12 Final line search alpha, max atom move = 1 2.84521e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2602 | 1.2602 | 1.2602 | 0.0 | 85.06 Neigh | 0.027431 | 0.027431 | 0.027431 | 0.0 | 1.85 Comm | 0.048637 | 0.048637 | 0.048637 | 0.0 | 3.28 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.06 Other | | 0.1442 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 59 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900476 -384.29848 -384.29848 54.710192 -11.15916 15.635134 159.6546 -384.29848 0 900500 -384.29877 -384.29877 18.867956 6.2157575 31.490524 18.897586 -384.29877 0 900600 -384.2988 -384.2988 0.027897737 -0.0077580334 0.068504714 0.022946531 -384.2988 0 900700 -384.2988 -384.2988 0.049954556 -0.029263579 0.074929593 0.10419765 -384.2988 0 900800 -384.2988 -384.2988 -0.0017713536 -0.0012656484 -0.0020458905 -0.0020025221 -384.2988 0 900900 -384.2988 -384.2988 -2.5164133e-07 -4.8210516e-07 -4.3706649e-07 1.6424764e-07 -384.2988 0 900978 -384.2988 -384.2988 1.1583853e-09 3.6205985e-09 3.7401654e-09 -3.8856079e-09 -384.2988 0 Loop time of 0.52585 on 1 procs for 502 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 = -384.298482612 -384.298803286 -384.298803286 Force two-norm initial, final = 0.199694 1.49152e-11 Force max component initial, final = 0.192604 4.68738e-12 Final line search alpha, max atom move = 1 4.68738e-12 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44766 | 0.44766 | 0.44766 | 0.0 | 85.13 Neigh | 0.019682 | 0.019682 | 0.019682 | 0.0 | 3.74 Comm | 0.014839 | 0.014839 | 0.014839 | 0.0 | 2.82 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.09 Other | | 0.04308 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 900978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900978 -384.2912 -384.2912 28.887524 -3.2603432 8.2416957 81.681219 -384.2912 0 901000 -384.29127 -384.29127 -1.6891326 17.13154 -12.259511 -9.9394266 -384.29127 0 901100 -384.29128 -384.29128 -0.14858188 -0.066658422 -0.052496957 -0.32659025 -384.29128 0 901200 -384.29128 -384.29128 -0.066937179 -0.23828483 0.0040798261 0.033393463 -384.29128 0 901300 -384.29128 -384.29128 -0.10560146 -0.13103017 -0.047698398 -0.13807581 -384.29128 0 901400 -384.29128 -384.29128 0.00095667359 0.0020433506 0.0011319668 -0.00030529668 -384.29128 0 901500 -384.29128 -384.29128 -6.8129843e-05 -8.7455188e-05 -9.8986574e-05 -1.7947766e-05 -384.29128 0 901600 -384.29128 -384.29128 1.3234048e-06 1.371902e-06 1.4191441e-06 1.1791682e-06 -384.29128 0 901700 -384.29128 -384.29128 -1.7037447e-08 -3.3599031e-09 -1.662836e-08 -3.1124079e-08 -384.29128 0 901721 -384.29128 -384.29128 8.711351e-08 6.7821628e-08 1.1053017e-07 8.2988727e-08 -384.29128 0 Loop time of 0.904526 on 1 procs for 743 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.291197264 -384.291283081 -384.291283081 Force two-norm initial, final = 0.102011 1.86271e-10 Force max component initial, final = 0.0985496 1.33364e-10 Final line search alpha, max atom move = 1 1.33364e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78999 | 0.78999 | 0.78999 | 0.0 | 87.34 Neigh | 0.013767 | 0.013767 | 0.013767 | 0.0 | 1.52 Comm | 0.020751 | 0.020751 | 0.020751 | 0.0 | 2.29 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.08 Other | | 0.07911 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901721 -384.29114 -384.29114 0.63160862 1.8565269 -0.06118422 0.099483123 -384.29114 0 901800 -384.29114 -384.29114 0.25536247 0.75791953 -0.055986001 0.064153879 -384.29114 0 901900 -384.29114 -384.29114 -0.046458423 0.05866566 -0.27383046 0.075789535 -384.29114 0 902000 -384.29114 -384.29114 -0.0029217145 -0.38530082 0.18421333 0.19232235 -384.29114 0 902100 -384.29114 -384.29114 0.35302992 0.22638198 0.50910221 0.32360558 -384.29114 0 902200 -384.29114 -384.29114 0.0002790644 0.00054646726 0.0015683227 -0.0012775968 -384.29114 0 902300 -384.29114 -384.29114 7.0211063e-06 -8.9521634e-05 -6.2850383e-06 0.00011686999 -384.29114 0 902400 -384.29114 -384.29114 -4.9461196e-07 -4.038255e-07 -3.5522265e-07 -7.2478774e-07 -384.29114 0 902500 -384.29114 -384.29114 2.1358988e-09 -2.633472e-08 -1.2404586e-08 4.5147002e-08 -384.29114 0 902550 -384.29114 -384.29114 -3.3024016e-09 -1.795252e-09 -4.6000701e-09 -3.5118827e-09 -384.29114 0 Loop time of 0.871255 on 1 procs for 829 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.291136827 -384.291144162 -384.291144162 Force two-norm initial, final = 0.00720119 8.93793e-12 Force max component initial, final = 0.00257751 5.55039e-12 Final line search alpha, max atom move = 1 5.55039e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77816 | 0.77816 | 0.77816 | 0.0 | 89.31 Neigh | 0.0023282 | 0.0023282 | 0.0023282 | 0.0 | 0.27 Comm | 0.021428 | 0.021428 | 0.021428 | 0.0 | 2.46 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.09 Other | | 0.06841 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902550 -384.2987 -384.2987 -28.777845 5.7552849 -9.3037907 -82.785029 -384.2987 0 902600 -384.29879 -384.29879 -0.30111019 -3.1857656 -0.024940905 2.307376 -384.29879 0 902700 -384.29879 -384.29879 2.139591 0.43722461 1.5340954 4.4474531 -384.29879 0 902800 -384.29879 -384.29879 0.59438495 1.5084187 0.16430731 0.1104289 -384.29879 0 902900 -384.29879 -384.29879 0.27152032 -0.022003354 0.73166042 0.10490391 -384.29879 0 902957 -384.29879 -384.29879 0.033844368 0.042923234 0.022673844 0.035936027 -384.29879 0 Loop time of 0.462101 on 1 procs for 407 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.298701169 -384.298794197 -384.298794197 Force two-norm initial, final = 0.103752 7.65351e-05 Force max component initial, final = 0.0998873 5.17863e-05 Final line search alpha, max atom move = 1 5.17863e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40227 | 0.40227 | 0.40227 | 0.0 | 87.05 Neigh | 0.0091259 | 0.0091259 | 0.0091259 | 0.0 | 1.97 Comm | 0.012106 | 0.012106 | 0.012106 | 0.0 | 2.62 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.09 Other | | 0.03809 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902957 -384.31356 -384.31356 -56.023245 10.224624 -17.213489 -161.08087 -384.31356 0 903000 -384.31388 -384.31388 -2.6977245 -2.9238535 -1.9534075 -3.2159124 -384.31388 0 903100 -384.3139 -384.3139 -0.050227901 0.02783346 0.046185839 -0.224703 -384.3139 0 903200 -384.3139 -384.3139 0.082583965 0.072702244 0.085968346 0.089081304 -384.3139 0 903300 -384.3139 -384.3139 0.071037043 0.080020392 0.062751717 0.07033902 -384.3139 0 903400 -384.3139 -384.3139 0.0025254951 0.003068262 0.0014827531 0.0030254704 -384.3139 0 903500 -384.3139 -384.3139 -6.7523731e-05 0.0022415941 0.00036901977 -0.002813185 -384.3139 0 903600 -384.3139 -384.3139 -5.5719755e-06 -1.7558124e-05 -6.8854346e-06 7.727632e-06 -384.3139 0 903700 -384.3139 -384.3139 1.2799906e-08 6.1303386e-08 -1.6968296e-08 -5.9353735e-09 -384.3139 0 903775 -384.3139 -384.3139 1.2332644e-09 6.0372647e-10 -1.3338097e-09 4.4298763e-09 -384.3139 0 Loop time of 0.988898 on 1 procs for 818 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.313558396 -384.313896735 -384.313896735 Force two-norm initial, final = 0.20141 1.04441e-11 Force max component initial, final = 0.194346 5.34485e-12 Final line search alpha, max atom move = 1 5.34485e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83977 | 0.83977 | 0.83977 | 0.0 | 84.92 Neigh | 0.039496 | 0.039496 | 0.039496 | 0.0 | 3.99 Comm | 0.037926 | 0.037926 | 0.037926 | 0.0 | 3.84 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.08 Other | | 0.07076 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903775 -384.33558 -384.33558 -81.715859 14.627681 -23.35575 -236.41951 -384.33558 0 903800 -384.33625 -384.33625 -38.93528 -61.861343 -25.02073 -29.923768 -384.33625 0 903900 -384.33631 -384.33631 -0.1437939 0.023049536 -2.1867181 1.7322869 -384.33631 0 904000 -384.33631 -384.33631 0.33309207 0.3757979 0.21140144 0.41207688 -384.33631 0 904100 -384.33631 -384.33631 0.086337206 0.061162692 0.11514614 0.082702788 -384.33631 0 904200 -384.33631 -384.33631 0.022225738 0.025621298 0.005420994 0.035634921 -384.33631 0 904300 -384.33631 -384.33631 0.049979945 0.075858184 0.048335829 0.025745822 -384.33631 0 904400 -384.33631 -384.33631 0.035505148 0.12455167 -0.02451846 0.0064822353 -384.33631 0 904500 -384.33631 -384.33631 0.0055340644 0.032422181 -0.015518209 -0.0003017791 -384.33631 0 904600 -384.33631 -384.33631 0.0014805967 0.0030091957 0.0019501045 -0.00051751015 -384.33631 0 904700 -384.33631 -384.33631 1.7391682e-08 -6.8694888e-07 4.8365457e-08 6.9075847e-07 -384.33631 0 904800 -384.33631 -384.33631 -1.2094839e-07 -1.5270781e-07 -1.1335909e-07 -9.677826e-08 -384.33631 0 904840 -384.33631 -384.33631 2.7652628e-09 7.6250416e-10 3.7080182e-09 3.825266e-09 -384.33631 0 Loop time of 1.23504 on 1 procs for 1065 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.335577293 -384.336309502 -384.336309502 Force two-norm initial, final = 0.295315 7.81721e-12 Force max component initial, final = 0.285209 4.6149e-12 Final line search alpha, max atom move = 1 4.6149e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0397 | 1.0397 | 1.0397 | 0.0 | 84.18 Neigh | 0.033077 | 0.033077 | 0.033077 | 0.0 | 2.68 Comm | 0.0384 | 0.0384 | 0.0384 | 0.0 | 3.11 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 0.09 Other | | 0.1226 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904840 -384.36502 -384.36502 -107.08361 17.443764 -29.815518 -308.87907 -384.36502 0 904900 -384.36624 -384.36624 9.1492101 4.9993634 14.119079 8.3291885 -384.36624 0 905000 -384.36628 -384.36628 -1.9015463 -1.4844598 -3.2993479 -0.92083124 -384.36628 0 905100 -384.36628 -384.36628 -0.68429938 0.42302874 -1.2040319 -1.2718949 -384.36628 0 905200 -384.36628 -384.36628 0.055303297 0.036796771 0.030989996 0.098123124 -384.36628 0 905300 -384.36628 -384.36628 -0.047223718 -0.046850265 -0.059538319 -0.03528257 -384.36628 0 905400 -384.36628 -384.36628 0.0010010532 0.0010714971 0.00076141464 0.0011702478 -384.36628 0 905500 -384.36628 -384.36628 -4.2671783e-05 -0.00011765558 1.1083516e-05 -2.1443287e-05 -384.36628 0 905600 -384.36628 -384.36628 -1.3396717e-06 1.8377923e-06 -3.6224052e-06 -2.2344023e-06 -384.36628 0 905651 -384.36628 -384.36628 -1.5548941e-09 2.9260519e-09 7.119516e-10 -8.3026859e-09 -384.36628 0 Loop time of 0.971112 on 1 procs for 811 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.365018644 -384.366284689 -384.366284689 Force two-norm initial, final = 0.385681 1.53572e-11 Force max component initial, final = 0.372558 1.0015e-11 Final line search alpha, max atom move = 1 1.0015e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.849 | 0.849 | 0.849 | 0.0 | 87.43 Neigh | 0.023526 | 0.023526 | 0.023526 | 0.0 | 2.42 Comm | 0.022248 | 0.022248 | 0.022248 | 0.0 | 2.29 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.08 Other | | 0.07543 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905651 -384.40186 -384.40186 -130.86466 19.338307 -34.980924 -376.95135 -384.40186 0 905700 -384.40386 -384.40386 -14.738567 5.8308753 -27.657056 -22.389519 -384.40386 0 905800 -384.40429 -384.40429 0.11349207 3.1899423 -2.2226056 -0.62686048 -384.40429 0 905900 -384.40429 -384.40429 2.1234084 1.3914325 2.699936 2.2788567 -384.40429 0 906000 -384.40429 -384.40429 0.21494381 0.30099575 0.23383053 0.11000515 -384.40429 0 906100 -384.40429 -384.40429 0.0086466063 -0.0013231245 0.035549382 -0.0082864386 -384.40429 0 906200 -384.40429 -384.40429 0.0017431438 0.0020552361 0.0017569556 0.0014172397 -384.40429 0 906300 -384.40429 -384.40429 3.2615485e-06 3.4343386e-05 -9.4201495e-07 -2.3616725e-05 -384.40429 0 906400 -384.40429 -384.40429 2.7568026e-06 -4.1720831e-07 5.7393529e-06 2.9482631e-06 -384.40429 0 906500 -384.40429 -384.40429 -4.5306546e-09 -5.9946829e-09 -1.311322e-10 -7.4661486e-09 -384.40429 0 906542 -384.40429 -384.40429 9.9644394e-10 -9.2004706e-10 7.5421743e-09 -3.6327954e-09 -384.40429 0 Loop time of 0.922405 on 1 procs for 891 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 = -384.401861836 -384.40428978 -384.40428978 Force two-norm initial, final = 0.470497 1.04624e-11 Force max component initial, final = 0.454562 9.09283e-12 Final line search alpha, max atom move = 1 9.09283e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78131 | 0.78131 | 0.78131 | 0.0 | 84.70 Neigh | 0.038033 | 0.038033 | 0.038033 | 0.0 | 4.12 Comm | 0.02605 | 0.02605 | 0.02605 | 0.0 | 2.82 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.09 Other | | 0.07598 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906542 -384.44635 -384.44635 -152.02381 20.544725 -37.940131 -438.67603 -384.44635 0 906600 -384.44927 -384.44927 40.359994 46.979564 19.039053 55.061366 -384.44927 0 906700 -384.44933 -384.44933 0.81089611 1.29401 0.41264505 0.72603327 -384.44933 0 906800 -384.44933 -384.44933 -0.062063572 0.054705525 -0.043576095 -0.19732014 -384.44933 0 906900 -384.44933 -384.44933 -0.01351564 -0.022930979 -0.015156413 -0.0024595293 -384.44933 0 907000 -384.44933 -384.44933 -0.00012267532 0.00096644974 0.0013146402 -0.0026491159 -384.44933 0 907100 -384.44933 -384.44933 -0.00031841076 -0.00011645511 -7.1559772e-05 -0.00076721741 -384.44933 0 907200 -384.44933 -384.44933 -0.00083402832 -0.00073422564 -0.00073896292 -0.0010288964 -384.44933 0 907300 -384.44933 -384.44933 9.4702591e-07 3.9306156e-07 2.6402527e-06 -1.9223649e-07 -384.44933 0 907384 -384.44933 -384.44933 -2.8096928e-08 -3.6029238e-08 -1.191079e-08 -3.6350755e-08 -384.44933 0 Loop time of 1.29523 on 1 procs for 842 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.44635473 -384.449334562 -384.449334562 Force two-norm initial, final = 0.547293 6.35271e-11 Force max component initial, final = 0.52885 4.3828e-11 Final line search alpha, max atom move = 1 4.3828e-11 Iterations, force evaluations = 842 1683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1519 | 1.1519 | 1.1519 | 0.0 | 88.94 Neigh | 0.032801 | 0.032801 | 0.032801 | 0.0 | 2.53 Comm | 0.02451 | 0.02451 | 0.02451 | 0.0 | 1.89 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.06 Other | | 0.08498 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907384 -384.49785 -384.49785 -172.05116 15.075285 -39.17965 -492.04913 -384.49785 0 907400 -384.50068 -384.50068 -60.671585 -78.675291 -46.667125 -56.672341 -384.50068 0 907500 -384.50119 -384.50119 -2.3967179 1.1865063 -1.7843117 -6.5923483 -384.50119 0 907600 -384.50121 -384.50121 0.31416558 0.33777729 0.56001433 0.04470512 -384.50121 0 907700 -384.50121 -384.50121 -0.10181568 0.085875609 0.10662804 -0.49795069 -384.50121 0 907800 -384.50121 -384.50121 -0.061906968 -0.11968292 0.059023651 -0.12506163 -384.50121 0 907900 -384.50121 -384.50121 -0.0093871267 -0.011153853 -0.014814692 -0.0021928357 -384.50121 0 908000 -384.50121 -384.50121 -0.0015959059 -0.00098167596 -0.0030586616 -0.00074738014 -384.50121 0 908100 -384.50121 -384.50121 -3.558205e-06 0.0010309225 -0.00087505818 -0.00016653892 -384.50121 0 908136 -384.50121 -384.50121 -1.5126623e-06 0.00013542739 0.00012737504 -0.00026734042 -384.50121 0 Loop time of 0.857011 on 1 procs for 752 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 = -384.49784761 -384.501213801 -384.501213801 Force two-norm initial, final = 0.613428 3.93514e-07 Force max component initial, final = 0.59301 3.22241e-07 Final line search alpha, max atom move = 1 3.22241e-07 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73932 | 0.73932 | 0.73932 | 0.0 | 86.27 Neigh | 0.032262 | 0.032262 | 0.032262 | 0.0 | 3.76 Comm | 0.02166 | 0.02166 | 0.02166 | 0.0 | 2.53 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.08 Other | | 0.06292 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908136 -384.55486 -384.55486 -186.15634 9.3453025 -36.231378 -531.58295 -384.55486 0 908200 -384.55874 -384.55874 0.42799784 0.84410753 2.0192623 -1.5793763 -384.55874 0 908300 -384.55886 -384.55886 0.41289518 0.94988296 -1.9584172 2.2472198 -384.55886 0 908400 -384.55886 -384.55886 -0.15007025 -0.15742187 0.16558185 -0.45837074 -384.55886 0 908500 -384.55886 -384.55886 -0.22936811 -0.21945176 -0.25332823 -0.21532433 -384.55886 0 908600 -384.55886 -384.55886 -0.014536863 -0.066529369 -0.0049172894 0.027836069 -384.55886 0 908700 -384.55886 -384.55886 -0.021240326 -0.045038201 -0.015656784 -0.0030259927 -384.55886 0 908800 -384.55886 -384.55886 -0.019803347 -0.022769222 -0.023412788 -0.013228031 -384.55886 0 908900 -384.55886 -384.55886 2.5077167e-05 0.00053164962 0.0014129233 -0.0018693415 -384.55886 0 909000 -384.55886 -384.55886 -9.0530782e-08 -3.9834214e-06 3.5533764e-06 1.5845264e-07 -384.55886 0 909100 -384.55886 -384.55886 4.7392215e-08 8.8697359e-08 -5.0117254e-09 5.849101e-08 -384.55886 0 909103 -384.55886 -384.55886 -1.3713859e-08 -3.1650674e-09 -2.9752147e-08 -8.224362e-09 -384.55886 0 Loop time of 1.27225 on 1 procs for 967 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.554863104 -384.55885949 -384.55885949 Force two-norm initial, final = 0.662294 4.18546e-11 Force max component initial, final = 0.640439 3.58329e-11 Final line search alpha, max atom move = 1 3.58329e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0668 | 1.0668 | 1.0668 | 0.0 | 83.85 Neigh | 0.043981 | 0.043981 | 0.043981 | 0.0 | 3.46 Comm | 0.04515 | 0.04515 | 0.04515 | 0.0 | 3.55 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.08 Other | | 0.1151 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909103 -384.61609 -384.61609 -194.04911 -0.58694211 -28.693229 -552.86715 -384.61609 0 909200 -384.62045 -384.62045 -15.382258 -29.493968 -3.3434129 -13.309392 -384.62045 0 909300 -384.62049 -384.62049 0.82188453 -0.018770839 -0.20697296 2.6913974 -384.62049 0 909400 -384.62049 -384.62049 0.30621213 0.021358206 0.09409749 0.80318069 -384.62049 0 909500 -384.62049 -384.62049 -0.023632346 -0.18011951 -0.047675514 0.15689799 -384.62049 0 909600 -384.62049 -384.62049 0.040527364 0.013330564 0.091630331 0.016621198 -384.62049 0 909700 -384.62049 -384.62049 0.0024560404 0.0059763264 0.0021841132 -0.0007923185 -384.62049 0 909800 -384.62049 -384.62049 0.0091890801 0.0062654864 0.0048135836 0.01648817 -384.62049 0 909900 -384.62049 -384.62049 -0.00043741441 -0.00094506039 0.00024642808 -0.00061361092 -384.62049 0 909995 -384.62049 -384.62049 -1.3549587e-05 -1.2799737e-05 -1.4292491e-05 -1.3556532e-05 -384.62049 0 Loop time of 1.33846 on 1 procs for 892 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.61609345 -384.620490282 -384.620490282 Force two-norm initial, final = 0.688456 2.83156e-08 Force max component initial, final = 0.665845 1.72072e-08 Final line search alpha, max atom move = 1 1.72072e-08 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1176 | 1.1176 | 1.1176 | 0.0 | 83.50 Neigh | 0.044016 | 0.044016 | 0.044016 | 0.0 | 3.29 Comm | 0.030294 | 0.030294 | 0.030294 | 0.0 | 2.26 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.07 Other | | 0.1454 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909995 -384.67896 -384.67896 -193.63592 -15.456921 -15.460248 -549.9906 -384.67896 0 910000 -384.68185 -384.68185 -353.65723 -593.99786 -400.14062 -66.833208 -384.68185 0 910100 -384.68336 -384.68336 -0.15787801 0.62037269 0.17028203 -1.2642887 -384.68336 0 910200 -384.68338 -384.68338 1.6468578 0.19140023 2.2346622 2.5145109 -384.68338 0 910300 -384.68338 -384.68338 -0.017037942 0.031216144 -0.023982949 -0.058347022 -384.68338 0 910400 -384.68338 -384.68338 0.004632726 0.0020978131 0.0036750814 0.0081252835 -384.68338 0 910430 -384.68338 -384.68338 7.9003805e-05 0.00048951572 0.00046491281 -0.00071741711 -384.68338 0 Loop time of 0.701891 on 1 procs for 435 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.678960548 -384.683382338 -384.683382338 Force two-norm initial, final = 0.684946 2.77546e-06 Force max component initial, final = 0.662145 8.63919e-07 Final line search alpha, max atom move = 1 8.63919e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58417 | 0.58417 | 0.58417 | 0.0 | 83.23 Neigh | 0.035789 | 0.035789 | 0.035789 | 0.0 | 5.10 Comm | 0.032468 | 0.032468 | 0.032468 | 0.0 | 4.63 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.08 Other | | 0.04883 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910430 -384.73985 -384.73985 -182.82449 -35.496918 4.279747 -517.25631 -384.73985 0 910500 -384.74374 -384.74374 -30.45635 -10.379432 -44.616787 -36.372832 -384.74374 0 910600 -384.74382 -384.74382 -0.22916493 -0.1236184 -0.15714338 -0.40673301 -384.74382 0 910700 -384.74382 -384.74382 0.5382917 0.52839917 0.36064051 0.72583543 -384.74382 0 910761 -384.74382 -384.74382 0.047403348 0.061028444 0.033192416 0.047989185 -384.74382 0 Loop time of 0.433882 on 1 procs for 331 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.739853148 -384.743820393 -384.743820393 Force two-norm initial, final = 0.645593 0.000108503 Force max component initial, final = 0.622525 7.34125e-05 Final line search alpha, max atom move = 1 7.34125e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33672 | 0.33672 | 0.33672 | 0.0 | 77.61 Neigh | 0.046969 | 0.046969 | 0.046969 | 0.0 | 10.83 Comm | 0.01388 | 0.01388 | 0.01388 | 0.0 | 3.20 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.09 Other | | 0.03586 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910761 -384.79454 -384.79454 -161.01286 -60.266973 30.429725 -453.20134 -384.79454 0 910800 -384.79747 -384.79747 24.304367 45.817252 -37.832452 64.928301 -384.79747 0 910900 -384.7976 -384.7976 -2.0740043 3.8285437 -0.93940272 -9.111154 -384.7976 0 911000 -384.79761 -384.79761 -0.34076521 -0.36728496 0.064841698 -0.71985237 -384.79761 0 911100 -384.79761 -384.79761 -0.039137688 0.017549114 0.13802106 -0.27298324 -384.79761 0 911200 -384.79761 -384.79761 -0.0083019715 -0.0062702625 -0.011862534 -0.0067731181 -384.79761 0 911300 -384.79761 -384.79761 -0.00040460014 -0.00035633938 -0.00044226045 -0.00041520059 -384.79761 0 911400 -384.79761 -384.79761 -6.7973695e-06 -4.2348341e-06 -6.193842e-06 -9.9634323e-06 -384.79761 0 911500 -384.79761 -384.79761 -1.39095e-08 -1.6495911e-07 -1.0750279e-07 2.307334e-07 -384.79761 0 911551 -384.79761 -384.79761 3.5014848e-10 2.3100426e-09 -2.5265182e-09 1.266921e-09 -384.79761 0 Loop time of 0.959443 on 1 procs for 790 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 = -384.794538581 -384.797606144 -384.797606144 Force two-norm initial, final = 0.570495 6.397e-12 Force max component initial, final = 0.54527 3.03865e-12 Final line search alpha, max atom move = 1 3.03865e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80407 | 0.80407 | 0.80407 | 0.0 | 83.81 Neigh | 0.041991 | 0.041991 | 0.041991 | 0.0 | 4.38 Comm | 0.027496 | 0.027496 | 0.027496 | 0.0 | 2.87 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.09 Other | | 0.0848 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911551 -384.83904 -384.83904 -130.19701 -93.655539 61.371783 -358.30727 -384.83904 0 911600 -384.84086 -384.84086 -39.857512 -24.918446 -16.093049 -78.56104 -384.84086 0 911700 -384.84097 -384.84097 1.2054921 1.3401301 0.96632706 1.3100192 -384.84097 0 911800 -384.84097 -384.84097 0.97223958 0.21867124 -0.018282735 2.7163302 -384.84097 0 911900 -384.84097 -384.84097 -0.054942249 -0.27945311 -0.57200267 0.68662904 -384.84097 0 912000 -384.84097 -384.84097 0.038913816 -0.0058171594 0.1174745 0.0050841064 -384.84097 0 912060 -384.84097 -384.84097 0.0041121284 0.0054228736 -0.001161336 0.0080748477 -384.84097 0 Loop time of 0.653225 on 1 procs for 509 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.839043973 -384.840969719 -384.840969719 Force two-norm initial, final = 0.466501 1.49801e-05 Force max component initial, final = 0.43099 9.71479e-06 Final line search alpha, max atom move = 1 9.71479e-06 Iterations, force evaluations = 509 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52614 | 0.52614 | 0.52614 | 0.0 | 80.55 Neigh | 0.049335 | 0.049335 | 0.049335 | 0.0 | 7.55 Comm | 0.020173 | 0.020173 | 0.020173 | 0.0 | 3.09 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.09 Other | | 0.05684 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912060 -384.86885 -384.86885 -86.930274 -120.31106 94.390632 -234.8704 -384.86885 0 912100 -384.86966 -384.86966 4.9238976 -10.587174 17.46859 7.8902769 -384.86966 0 912200 -384.86971 -384.86971 -0.15457374 0.026160445 0.28586308 -0.77574474 -384.86971 0 912300 -384.86971 -384.86971 0.028421912 0.77797239 -0.32923975 -0.3634669 -384.86971 0 912400 -384.86971 -384.86971 0.40074542 0.27873445 0.44136872 0.48213309 -384.86971 0 912500 -384.86971 -384.86971 -0.20967969 -0.2069173 -0.16862734 -0.25349442 -384.86971 0 912600 -384.86971 -384.86971 -0.0030191066 -0.00081694498 -0.0042980683 -0.0039423066 -384.86971 0 912700 -384.86971 -384.86971 -1.159481e-07 4.4705274e-09 -5.389391e-07 1.8662427e-07 -384.86971 0 912781 -384.86971 -384.86971 3.8546243e-09 9.418585e-09 -4.0156267e-09 6.1609148e-09 -384.86971 0 Loop time of 0.770842 on 1 procs for 721 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 = -384.868852697 -384.869712552 -384.869712552 Force two-norm initial, final = 0.346045 1.95042e-11 Force max component initial, final = 0.28246 1.13269e-11 Final line search alpha, max atom move = 1 1.13269e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65385 | 0.65385 | 0.65385 | 0.0 | 84.82 Neigh | 0.033105 | 0.033105 | 0.033105 | 0.0 | 4.29 Comm | 0.02142 | 0.02142 | 0.02142 | 0.0 | 2.78 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.09 Other | | 0.06161 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912781 -384.88176 -384.88176 -37.426813 -135.98649 124.89395 -101.1879 -384.88176 0 912800 -384.88194 -384.88194 1.864115 0.84946151 23.499994 -18.757111 -384.88194 0 912900 -384.88197 -384.88197 -0.972379 -1.3667072 -0.61067808 -0.93975172 -384.88197 0 913000 -384.88197 -384.88197 -1.1172842 -0.51212777 -1.9583577 -0.88136725 -384.88197 0 913100 -384.88197 -384.88197 -0.15978735 -0.08861295 -0.12371663 -0.26703248 -384.88197 0 913200 -384.88197 -384.88197 0.06916553 0.10929972 0.072239916 0.025956954 -384.88197 0 913300 -384.88197 -384.88197 0.017468666 0.0061022137 0.027806176 0.018497607 -384.88197 0 913400 -384.88197 -384.88197 0.0088344493 0.042833028 0.010143441 -0.02647312 -384.88197 0 913500 -384.88197 -384.88197 -0.0078229547 -0.00036261185 -0.013085853 -0.010020399 -384.88197 0 913600 -384.88197 -384.88197 -0.0001622781 -2.9484232e-05 0.0001668002 -0.00062415027 -384.88197 0 913700 -384.88197 -384.88197 -3.5125801e-08 7.531279e-07 -6.9868807e-07 -1.5981723e-07 -384.88197 0 913800 -384.88197 -384.88197 -1.0449354e-08 -1.3456165e-08 -1.6771182e-08 -1.1207141e-09 -384.88197 0 913825 -384.88197 -384.88197 2.2969015e-08 1.8732292e-08 2.3531908e-08 2.6642845e-08 -384.88197 0 Loop time of 1.31678 on 1 procs for 1044 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.881763081 -384.881972934 -384.881972934 Force two-norm initial, final = 0.25571 4.86735e-11 Force max component initial, final = 0.16352 3.20392e-11 Final line search alpha, max atom move = 1 3.20392e-11 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.139 | 1.139 | 1.139 | 0.0 | 86.50 Neigh | 0.013302 | 0.013302 | 0.013302 | 0.0 | 1.01 Comm | 0.039515 | 0.039515 | 0.039515 | 0.0 | 3.00 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.02 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.08 Other | | 0.1236 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913825 -384.87952 -384.87952 6.8452889 -147.94896 147.27129 21.213541 -384.87952 0 913900 -384.87959 -384.87959 -1.3399072 -1.8007288 -0.82173575 -1.3972569 -384.87959 0 914000 -384.87959 -384.87959 -0.039629376 -0.055731708 0.026906721 -0.090063142 -384.87959 0 914100 -384.87959 -384.87959 -0.02111517 -0.039189061 -0.018909608 -0.0052468398 -384.87959 0 914200 -384.87959 -384.87959 0.00012112755 0.00045764642 -0.0007641464 0.00066988262 -384.87959 0 914300 -384.87959 -384.87959 -2.6869564e-05 -2.7196783e-05 -5.1070407e-05 -2.3415022e-06 -384.87959 0 914304 -384.87959 -384.87959 -0.00010190489 -0.00010259744 -0.00011204213 -9.1075093e-05 -384.87959 0 Loop time of 0.626584 on 1 procs for 479 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.879519579 -384.879592364 -384.879592364 Force two-norm initial, final = 0.252628 2.14482e-07 Force max component initial, final = 0.177896 1.34684e-07 Final line search alpha, max atom move = 1 1.34684e-07 Iterations, force evaluations = 479 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52561 | 0.52561 | 0.52561 | 0.0 | 83.89 Neigh | 0.015306 | 0.015306 | 0.015306 | 0.0 | 2.44 Comm | 0.012807 | 0.012807 | 0.012807 | 0.0 | 2.04 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.07 Other | | 0.07227 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 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 : 914304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914304 -384.86548 -384.86548 42.656679 -149.80218 158.71417 119.05804 -384.86548 0 914400 -384.86574 -384.86574 0.62992922 1.101386 0.93638863 -0.14798694 -384.86574 0 914500 -384.86574 -384.86574 0.28668209 0.49353446 0.20941064 0.15710116 -384.86574 0 914600 -384.86574 -384.86574 0.26875736 0.44782055 0.23215358 0.12629797 -384.86574 0 914700 -384.86574 -384.86574 -0.17280892 -0.28928588 -0.18350134 -0.045639532 -384.86574 0 914800 -384.86574 -384.86574 -0.00023515821 -0.0012574907 -0.00020400957 0.00075602562 -384.86574 0 914900 -384.86574 -384.86574 -6.4817957e-05 -0.00038302372 -0.00028182303 0.00047039288 -384.86574 0 915000 -384.86574 -384.86574 7.7714692e-06 -0.00012057716 2.628263e-05 0.00011760894 -384.86574 0 915100 -384.86574 -384.86574 1.9452999e-11 -2.2380598e-08 1.4707277e-08 7.7316804e-09 -384.86574 0 915183 -384.86574 -384.86574 3.903143e-10 3.2970825e-09 -8.9484024e-11 -2.0366556e-09 -384.86574 0 Loop time of 1.05519 on 1 procs for 879 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.865475678 -384.86574013 -384.86574013 Force two-norm initial, final = 0.301679 5.50404e-12 Force max component initial, final = 0.190842 3.96602e-12 Final line search alpha, max atom move = 1 3.96602e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92844 | 0.92844 | 0.92844 | 0.0 | 87.99 Neigh | 0.017576 | 0.017576 | 0.017576 | 0.0 | 1.67 Comm | 0.035728 | 0.035728 | 0.035728 | 0.0 | 3.39 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.08 Other | | 0.07238 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 915183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915183 -384.84387 -384.84387 67.22301 -141.31653 159.28525 183.70031 -384.84387 0 915200 -384.84432 -384.84432 35.890074 49.992831 -4.1604033 61.837794 -384.84432 0 915300 -384.84439 -384.84439 -3.7619271 -12.765434 3.4882987 -2.0086461 -384.84439 0 915400 -384.84439 -384.84439 0.18445836 0.15808411 0.18248996 0.212801 -384.84439 0 915500 -384.84439 -384.84439 0.0057660849 -0.030643215 -0.0063862654 0.054327736 -384.84439 0 915600 -384.84439 -384.84439 -0.00017393412 -0.0001873285 -0.00013403715 -0.00020043671 -384.84439 0 915700 -384.84439 -384.84439 -3.9404351e-07 -1.2028891e-06 -8.7484336e-07 8.9560194e-07 -384.84439 0 915754 -384.84439 -384.84439 -1.3247616e-09 1.167075e-08 -1.8492491e-08 2.8474566e-09 -384.84439 0 Loop time of 0.634484 on 1 procs for 571 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.843869708 -384.844394267 -384.844394267 Force two-norm initial, final = 0.34371 2.7339e-11 Force max component initial, final = 0.220898 2.22342e-11 Final line search alpha, max atom move = 1 2.22342e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55139 | 0.55139 | 0.55139 | 0.0 | 86.90 Neigh | 0.020442 | 0.020442 | 0.020442 | 0.0 | 3.22 Comm | 0.016099 | 0.016099 | 0.016099 | 0.0 | 2.54 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.08 Other | | 0.04591 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915754 -384.81874 -384.81874 80.321995 -124.99865 150.64761 215.31702 -384.81874 0 915759 -384.81885 -384.81885 -43.759631 -90.922359 -90.038732 49.6822 -384.81885 0 Loop time of 0.0562589 on 1 procs for 5 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.818741906 -384.818846169 -384.818846169 Force two-norm initial, final = 0.357093 0.178014 Force max component initial, final = 0.25894 0.109388 Final line search alpha, max atom move = 2.63675e-07 2.88428e-08 Iterations, force evaluations = 5 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049923 | 0.049923 | 0.049923 | 0.0 | 88.74 Neigh | 0.0032809 | 0.0032809 | 0.0032809 | 0.0 | 5.83 Comm | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.06 Other | | 0.002125 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19507 ave 19507 max 19507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19507 Ave neighs/atom = 168.164 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 : 915759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915759 -384.79292 -384.79292 37.130006 -203.10514 43.505902 270.98926 -384.79292 0 915771 -384.79485 -384.79485 59.395761 -45.951105 166.83482 57.303573 -384.79485 0 Loop time of 0.060925 on 1 procs for 12 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.792921375 -384.794852299 -384.794852299 Force two-norm initial, final = 0.433749 0.22089 Force max component initial, final = 0.325944 0.200707 Final line search alpha, max atom move = 1.90063e-07 3.8147e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054156 | 0.054156 | 0.054156 | 0.0 | 88.89 Neigh | 0.0032198 | 0.0032198 | 0.0032198 | 0.0 | 5.28 Comm | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.06 Other | | 0.002502 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19499 ave 19499 max 19499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19499 Ave neighs/atom = 168.095 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 : 915771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915771 -384.77294 -384.77294 128.87503 -132.26502 272.37247 246.51764 -384.77294 0 915778 -384.77346 -384.77346 -151.84499 -328.24892 -216.4103 89.124237 -384.77346 0 Loop time of 0.053103 on 1 procs for 7 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.772943013 -384.773459869 -384.773459869 Force two-norm initial, final = 0.474983 0.486455 Force max component initial, final = 0.327601 0.394967 Final line search alpha, max atom move = 3.28302e-08 1.29668e-08 Iterations, force evaluations = 7 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046421 | 0.046421 | 0.046421 | 0.0 | 87.42 Neigh | 0.0038242 | 0.0038242 | 0.0038242 | 0.0 | 7.20 Comm | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.05 Other | | 0.001906 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915778 -384.75554 -384.75554 -93.75395 -387.31119 -134.47878 240.52812 -384.75554 0 915800 -384.75647 -384.75647 12.242516 66.999467 23.817693 -54.089614 -384.75647 0 915900 -384.75721 -384.75721 0.74120763 5.3111127 4.790784 -7.8782738 -384.75721 0 916000 -384.75724 -384.75724 1.459687 0.89421819 0.59922357 2.8856193 -384.75724 0 916100 -384.75724 -384.75724 -0.0090190018 -0.072727612 -0.002724569 0.048395176 -384.75724 0 916200 -384.75724 -384.75724 0.000360368 -0.010084101 0.023181766 -0.012016562 -384.75724 0 916300 -384.75724 -384.75724 -0.00011526609 -0.00014229097 -9.1146728e-05 -0.00011236056 -384.75724 0 916327 -384.75724 -384.75724 -0.00026540273 -0.00057647246 -0.00021557002 -4.1657193e-06 -384.75724 0 Loop time of 0.610352 on 1 procs for 549 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 = -384.755541278 -384.757240864 -384.757240864 Force two-norm initial, final = 0.576847 7.43651e-07 Force max component initial, final = 0.466017 6.9383e-07 Final line search alpha, max atom move = 1 6.9383e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49298 | 0.49298 | 0.49298 | 0.0 | 80.77 Neigh | 0.052693 | 0.052693 | 0.052693 | 0.0 | 8.63 Comm | 0.018153 | 0.018153 | 0.018153 | 0.0 | 2.97 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.09 Other | | 0.04587 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 113 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916327 -384.74706 -384.74706 33.467686 -33.84351 45.237186 89.009381 -384.74706 0 916400 -384.74717 -384.74717 -1.5342321 -0.99773534 -2.5533324 -1.0516285 -384.74717 0 916500 -384.74717 -384.74717 -0.003130448 -0.064164635 0.17580531 -0.12103202 -384.74717 0 916600 -384.74718 -384.74718 0.060285735 -0.095614476 0.1303331 0.14613858 -384.74718 0 916700 -384.74718 -384.74718 0.0094777672 0.10959679 -0.12588574 0.04472225 -384.74718 0 916800 -384.74718 -384.74718 -0.0037148425 -0.0040095613 0.0066430306 -0.013777997 -384.74718 0 916900 -384.74718 -384.74718 5.3939594e-06 9.5201205e-05 -5.7236671e-05 -2.1782656e-05 -384.74718 0 917000 -384.74718 -384.74718 2.4608419e-08 -1.4975831e-07 -6.8625231e-08 2.9220879e-07 -384.74718 0 917100 -384.74718 -384.74718 -1.841192e-09 -1.1730477e-08 -6.6168363e-08 7.2375264e-08 -384.74718 0 917107 -384.74718 -384.74718 -4.5089563e-09 -1.1409373e-08 -3.4108933e-09 1.2933977e-09 -384.74718 0 Loop time of 0.846571 on 1 procs for 780 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.747061256 -384.747175036 -384.747175036 Force two-norm initial, final = 0.130165 2.42663e-11 Force max component initial, final = 0.107085 1.3728e-11 Final line search alpha, max atom move = 1 1.3728e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74416 | 0.74416 | 0.74416 | 0.0 | 87.90 Neigh | 0.011201 | 0.011201 | 0.011201 | 0.0 | 1.32 Comm | 0.021649 | 0.021649 | 0.021649 | 0.0 | 2.56 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.09 Other | | 0.0686 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 917107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917107 -384.74415 -384.74415 10.099118 -10.683864 14.107939 26.873279 -384.74415 0 917200 -384.74417 -384.74417 0.4408021 -0.025951844 1.3298458 0.018512342 -384.74417 0 917300 -384.74417 -384.74417 0.076121158 0.068777029 0.090114633 0.069471811 -384.74417 0 917400 -384.74417 -384.74417 -9.5278279e-05 -5.4704576e-05 9.6534094e-06 -0.00024078367 -384.74417 0 917500 -384.74417 -384.74417 7.5919817e-09 -1.5350683e-07 -9.241634e-08 2.6869911e-07 -384.74417 0 917600 -384.74417 -384.74417 3.1195254e-09 2.9710771e-10 2.7545327e-09 6.3069358e-09 -384.74417 0 917614 -384.74417 -384.74417 -9.1162177e-10 -1.1527576e-09 -4.2489158e-09 2.6668081e-09 -384.74417 0 Loop time of 0.534464 on 1 procs for 507 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.744153563 -384.744168239 -384.744168239 Force two-norm initial, final = 0.0401384 6.70028e-12 Force max component initial, final = 0.0323323 5.11206e-12 Final line search alpha, max atom move = 1 5.11206e-12 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47456 | 0.47456 | 0.47456 | 0.0 | 88.79 Neigh | 0.0053604 | 0.0053604 | 0.0053604 | 0.0 | 1.00 Comm | 0.013227 | 0.013227 | 0.013227 | 0.0 | 2.47 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.09 Other | | 0.04076 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 917614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917614 -384.74805 -384.74805 -12.373636 13.471905 -16.28028 -34.312533 -384.74805 0 917700 -384.74807 -384.74807 -0.6438465 -0.45903363 0.15200815 -1.624514 -384.74807 0 917800 -384.74807 -384.74807 -0.73300096 -0.35891076 -0.76252893 -1.0775632 -384.74807 0 917900 -384.74807 -384.74807 -0.38525086 -0.066492324 -0.050311412 -1.0389489 -384.74807 0 918000 -384.74807 -384.74807 -0.053240328 0.022974898 -0.090771045 -0.091924838 -384.74807 0 918100 -384.74807 -384.74807 -0.0068177447 0.010464052 -0.024786084 -0.0061312021 -384.74807 0 918200 -384.74807 -384.74807 -0.0010666659 0.010276146 0.001592667 -0.015068811 -384.74807 0 918275 -384.74807 -384.74807 0.00025759909 -0.0022589135 0.0023650471 0.00066666371 -384.74807 0 Loop time of 0.79739 on 1 procs for 661 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.748054616 -384.748074813 -384.748074813 Force two-norm initial, final = 0.0499857 4.61066e-06 Force max component initial, final = 0.0412834 2.8455e-06 Final line search alpha, max atom move = 1 2.8455e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67977 | 0.67977 | 0.67977 | 0.0 | 85.25 Neigh | 0.0052247 | 0.0052247 | 0.0052247 | 0.0 | 0.66 Comm | 0.017808 | 0.017808 | 0.017808 | 0.0 | 2.23 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.09 Other | | 0.09379 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918275 -384.75854 -384.75854 -33.725068 37.186604 -45.886082 -92.475725 -384.75854 0 918300 -384.75865 -384.75865 7.6669643 7.2937326 5.6546992 10.052461 -384.75865 0 918400 -384.75866 -384.75866 0.71706542 0.51560617 0.48966449 1.1459256 -384.75866 0 918500 -384.75866 -384.75866 -0.0071631922 0.01207723 -0.062966474 0.029399667 -384.75866 0 918600 -384.75866 -384.75866 -0.0025114985 -4.2310179e-05 -0.0035113555 -0.0039808297 -384.75866 0 918700 -384.75866 -384.75866 -2.9728558e-08 1.4699132e-07 -2.9907244e-07 6.289544e-08 -384.75866 0 918731 -384.75866 -384.75866 2.3301685e-08 9.0389587e-09 1.2795165e-08 4.8070931e-08 -384.75866 0 Loop time of 0.604733 on 1 procs for 456 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.758538369 -384.758662955 -384.758662955 Force two-norm initial, final = 0.135415 6.0934e-11 Force max component initial, final = 0.111261 5.78384e-11 Final line search alpha, max atom move = 1 5.78384e-11 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54119 | 0.54119 | 0.54119 | 0.0 | 89.49 Neigh | 0.01279 | 0.01279 | 0.01279 | 0.0 | 2.11 Comm | 0.013032 | 0.013032 | 0.013032 | 0.0 | 2.16 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.08 Other | | 0.03717 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 918731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918731 -384.77531 -384.77531 -53.824496 58.177714 -75.733994 -143.91721 -384.77531 0 918800 -384.7756 -384.7756 -0.75192555 -0.14370463 -0.90646086 -1.2056112 -384.7756 0 918900 -384.77561 -384.77561 -0.047079079 0.28722803 -0.011796305 -0.41666896 -384.77561 0 919000 -384.77561 -384.77561 0.0006659193 0.071619459 0.0757427 -0.1453644 -384.77561 0 919100 -384.77561 -384.77561 0.0031177709 0.0031149682 0.0031271039 0.0031112407 -384.77561 0 919199 -384.77561 -384.77561 -2.0260488e-09 2.2355349e-08 -2.5691283e-08 -2.7422131e-09 -384.77561 0 Loop time of 0.534141 on 1 procs for 468 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.775309097 -384.775610539 -384.775610539 Force two-norm initial, final = 0.212992 9.5629e-11 Force max component initial, final = 0.173143 3.09078e-11 Final line search alpha, max atom move = 1 3.09078e-11 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45859 | 0.45859 | 0.45859 | 0.0 | 85.86 Neigh | 0.019632 | 0.019632 | 0.019632 | 0.0 | 3.68 Comm | 0.0139 | 0.0139 | 0.0139 | 0.0 | 2.60 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.09 Other | | 0.04145 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 919199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919199 -384.79632 -384.79632 -66.008633 82.944553 -98.774488 -182.19596 -384.79632 0 919200 -384.79635 -384.79635 79.461454 146.86718 53.788782 37.728402 -384.79635 0 919300 -384.7968 -384.7968 -3.9585892 -5.8096646 1.9834498 -8.0495529 -384.7968 0 919400 -384.79681 -384.79681 -0.23764881 0.24089192 -0.18975247 -0.76408588 -384.79681 0 919500 -384.79681 -384.79681 0.0044464431 -0.0012091936 0.00052854688 0.014019976 -384.79681 0 919600 -384.79681 -384.79681 -0.00020801987 -0.00020432163 -0.0002051245 -0.00021461349 -384.79681 0 919700 -384.79681 -384.79681 -2.1925453e-08 2.6281891e-07 -2.568909e-08 -3.0290618e-07 -384.79681 0 919777 -384.79681 -384.79681 8.2424177e-09 1.9138361e-09 1.4862232e-08 7.9511853e-09 -384.79681 0 Loop time of 0.680153 on 1 procs for 578 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.796321132 -384.796810719 -384.796810719 Force two-norm initial, final = 0.275013 2.26645e-11 Force max component initial, final = 0.219178 1.78788e-11 Final line search alpha, max atom move = 1 1.78788e-11 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54136 | 0.54136 | 0.54136 | 0.0 | 79.59 Neigh | 0.052277 | 0.052277 | 0.052277 | 0.0 | 7.69 Comm | 0.016381 | 0.016381 | 0.016381 | 0.0 | 2.41 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.07 Other | | 0.06949 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919777 -384.82019 -384.82019 -73.745751 104.04137 -121.37664 -203.90199 -384.82019 0 919797 -384.82089 -384.82089 43.7482 3.1232535 40.870465 87.250882 -384.82089 0 Loop time of 0.0501521 on 1 procs for 20 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.820186949 -384.820893578 -384.820893578 Force two-norm initial, final = 0.318729 0.116552 Force max component initial, final = 0.245265 0.104965 Final line search alpha, max atom move = 4.78908e-07 5.02687e-08 Iterations, force evaluations = 20 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034234 | 0.034234 | 0.034234 | 0.0 | 68.26 Neigh | 0.010419 | 0.010419 | 0.010419 | 0.0 | 20.77 Comm | 0.0018318 | 0.0018318 | 0.0018318 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.06 Other | | 0.003638 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919797 -384.8444 -384.8444 -29.747341 125.75494 -101.62826 -113.36871 -384.8444 0 919800 -384.84446 -384.84446 5.9655193 -58.337276 79.327861 -3.094027 -384.84446 0 919900 -384.84521 -384.84521 26.955747 20.048328 30.607641 30.211273 -384.84521 0 920000 -384.84522 -384.84522 -0.73668914 -0.67369813 -0.75217051 -0.78419879 -384.84522 0 920100 -384.84522 -384.84522 -0.88858668 -0.78904132 -0.7840066 -1.0927121 -384.84522 0 920200 -384.84522 -384.84522 0.48771667 0.2748689 0.54880161 0.63947948 -384.84522 0 920300 -384.84522 -384.84522 0.011217216 0.23901048 -0.0012720828 -0.20408675 -384.84522 0 920400 -384.84522 -384.84522 -0.095625551 -0.20610439 -0.13963617 0.058863903 -384.84522 0 920500 -384.84522 -384.84522 -0.19862941 -0.27769693 -0.19600092 -0.12219037 -384.84522 0 920600 -384.84522 -384.84522 0.09837065 0.09272666 0.05633283 0.14605246 -384.84522 0 920700 -384.84522 -384.84522 0.048335402 0.050145058 0.074074976 0.020786172 -384.84522 0 920800 -384.84522 -384.84522 0.018681783 0.027529016 0.012377132 0.016139202 -384.84522 0 920900 -384.84522 -384.84522 3.3853574e-05 0.0006395803 -0.00058726585 4.9246267e-05 -384.84522 0 921000 -384.84522 -384.84522 2.3335916e-08 -2.0070777e-07 3.6694019e-07 -9.6224672e-08 -384.84522 0 921051 -384.84522 -384.84522 2.7197039e-08 5.1354356e-08 1.7322771e-08 1.2913991e-08 -384.84522 0 Loop time of 1.5479 on 1 procs for 1254 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.844397411 -384.845219478 -384.845219478 Force two-norm initial, final = 0.245472 6.83705e-11 Force max component initial, final = 0.151241 6.17443e-11 Final line search alpha, max atom move = 1 6.17443e-11 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3625 | 1.3625 | 1.3625 | 0.0 | 88.02 Neigh | 0.025189 | 0.025189 | 0.025189 | 0.0 | 1.63 Comm | 0.034709 | 0.034709 | 0.034709 | 0.0 | 2.24 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.02 Modify | 0.0012307 | 0.0012307 | 0.0012307 | 0.0 | 0.08 Other | | 0.1241 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921051 -384.86495 -384.86495 -60.245627 138.4871 -150.6807 -168.54327 -384.86495 0 921100 -384.86575 -384.86575 20.245929 10.518791 24.943793 25.275203 -384.86575 0 921200 -384.86577 -384.86577 -1.1924239 -1.1513728 -0.29612434 -2.1297745 -384.86577 0 921300 -384.86577 -384.86577 0.0063753864 -0.050275764 -0.1223824 0.19178432 -384.86577 0 921400 -384.86577 -384.86577 -0.026750978 0.11725319 0.029466794 -0.22697292 -384.86577 0 921500 -384.86577 -384.86577 -0.00013677577 -0.0055651194 0.0047299939 0.00042479825 -384.86577 0 921600 -384.86577 -384.86577 -8.9848538e-06 -0.00048613992 0.00033327193 0.00012591343 -384.86577 0 921700 -384.86577 -384.86577 -1.1954076e-05 -3.4406269e-05 -8.9139693e-07 -5.645631e-07 -384.86577 0 921800 -384.86577 -384.86577 4.5107763e-09 1.9039937e-08 -2.9942265e-08 2.4434657e-08 -384.86577 0 921844 -384.86577 -384.86577 6.3324314e-09 5.0756929e-09 3.5901029e-09 1.0331498e-08 -384.86577 0 Loop time of 1.07904 on 1 procs for 793 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.864951376 -384.865771146 -384.865771146 Force two-norm initial, final = 0.323902 1.9857e-11 Force max component initial, final = 0.202691 1.2426e-11 Final line search alpha, max atom move = 1 1.2426e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89898 | 0.89898 | 0.89898 | 0.0 | 83.31 Neigh | 0.05657 | 0.05657 | 0.05657 | 0.0 | 5.24 Comm | 0.022177 | 0.022177 | 0.022177 | 0.0 | 2.06 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.07 Other | | 0.1004 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 921844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921844 -384.87821 -384.87821 -37.259699 145.98169 -151.49068 -106.27011 -384.87821 0 921900 -384.87877 -384.87877 0.1090016 -3.1097871 3.4128876 0.023904288 -384.87877 0 922000 -384.87878 -384.87878 0.46215528 0.75265802 0.16593821 0.46786962 -384.87878 0 922100 -384.87878 -384.87878 -0.12979511 -0.1681111 -0.32413766 0.10286342 -384.87878 0 922200 -384.87878 -384.87878 0.023761409 0.11662111 -0.41761462 0.37227774 -384.87878 0 922300 -384.87878 -384.87878 0.12180798 0.13599391 0.21278781 0.016642238 -384.87878 0 922400 -384.87878 -384.87878 0.002457808 -0.019910562 0.024141892 0.0031420931 -384.87878 0 922500 -384.87878 -384.87878 0.007144529 0.0060023384 0.0075083771 0.0079228716 -384.87878 0 922600 -384.87878 -384.87878 4.7008108e-05 -7.8030574e-05 0.00017949164 3.9563256e-05 -384.87878 0 922624 -384.87878 -384.87878 2.3226544e-06 2.2365539e-06 2.347769e-06 2.3836404e-06 -384.87878 0 Loop time of 0.871101 on 1 procs for 780 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.878207774 -384.878780975 -384.878780975 Force two-norm initial, final = 0.285806 4.86608e-09 Force max component initial, final = 0.182168 2.86652e-09 Final line search alpha, max atom move = 1 2.86652e-09 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77104 | 0.77104 | 0.77104 | 0.0 | 88.51 Neigh | 0.014226 | 0.014226 | 0.014226 | 0.0 | 1.63 Comm | 0.020909 | 0.020909 | 0.020909 | 0.0 | 2.40 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.08 Other | | 0.06406 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922624 -384.87957 -384.87957 -1.4384015 146.77536 -143.09008 -8.0004863 -384.87957 0 922700 -384.87963 -384.87963 1.0080773 2.0077128 0.74995677 0.26656241 -384.87963 0 922800 -384.87963 -384.87963 0.1796949 0.21888599 -0.050468913 0.37066761 -384.87963 0 922900 -384.87963 -384.87963 0.1526427 0.174385 0.27721571 0.006327399 -384.87963 0 923000 -384.87963 -384.87963 0.014812125 -0.029645146 0.084414845 -0.010333324 -384.87963 0 923100 -384.87963 -384.87963 0.046426162 0.072851055 -0.0060760976 0.072503528 -384.87963 0 923200 -384.87963 -384.87963 0.039406547 0.054712771 0.053447236 0.010059635 -384.87963 0 923300 -384.87963 -384.87963 0.054968683 0.028212403 0.091569311 0.045124334 -384.87963 0 923400 -384.87963 -384.87963 -0.010618356 -0.048353351 -0.014050091 0.030548375 -384.87963 0 923500 -384.87963 -384.87963 -0.00032063826 -0.00038596394 -0.00015304578 -0.00042290508 -384.87963 0 923600 -384.87963 -384.87963 1.1529875e-06 6.3598539e-06 1.7619407e-06 -4.662832e-06 -384.87963 0 923700 -384.87963 -384.87963 4.5144308e-08 4.9940998e-07 -4.89424e-07 1.2544694e-07 -384.87963 0 923800 -384.87963 -384.87963 1.3185932e-09 2.7647672e-09 1.4163572e-09 -2.2534475e-10 -384.87963 0 923847 -384.87963 -384.87963 -5.5401896e-09 -1.1915778e-09 -5.1267299e-09 -1.0302261e-08 -384.87963 0 Loop time of 1.22711 on 1 procs for 1223 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 = -384.879566086 -384.879631626 -384.879631626 Force two-norm initial, final = 0.246918 1.41894e-11 Force max component initial, final = 0.176488 1.23879e-11 Final line search alpha, max atom move = 1 1.23879e-11 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0765 | 1.0765 | 1.0765 | 0.0 | 87.73 Neigh | 0.0033674 | 0.0033674 | 0.0033674 | 0.0 | 0.27 Comm | 0.036846 | 0.036846 | 0.036846 | 0.0 | 3.00 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.02 Modify | 0.0013094 | 0.0013094 | 0.0013094 | 0.0 | 0.11 Other | | 0.1088 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19442 ave 19442 max 19442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19442 Ave neighs/atom = 167.603 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923847 -384.86641 -384.86641 39.918124 134.66742 -127.16572 112.25267 -384.86641 0 923900 -384.86665 -384.86665 -0.04607363 0.14746349 -1.2549954 0.96931104 -384.86665 0 924000 -384.86666 -384.86666 -0.08743911 0.29983295 -0.41490058 -0.1472497 -384.86666 0 924100 -384.86666 -384.86666 -1.1320088 -1.3587708 -2.1909366 0.1536808 -384.86666 0 924200 -384.86666 -384.86666 1.666017 2.2541373 -1.2018659 3.9457796 -384.86666 0 924300 -384.86666 -384.86666 0.0020107256 -0.0026055373 -0.002166691 0.010804405 -384.86666 0 924400 -384.86666 -384.86666 -2.8455701e-05 -0.00053926003 -0.00078667927 0.0012405722 -384.86666 0 924500 -384.86666 -384.86666 -2.2865145e-07 -8.9209597e-07 -1.0848399e-05 1.1054541e-05 -384.86666 0 924600 -384.86666 -384.86666 4.7193541e-08 3.3422523e-08 5.7249214e-07 -4.6433404e-07 -384.86666 0 924656 -384.86666 -384.86666 2.2402131e-08 1.170599e-08 3.9696161e-08 1.5804241e-08 -384.86666 0 Loop time of 1.26851 on 1 procs for 809 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.866413239 -384.866657554 -384.866657554 Force two-norm initial, final = 0.263573 5.35958e-11 Force max component initial, final = 0.161929 4.77477e-11 Final line search alpha, max atom move = 1 4.77477e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0875 | 1.0875 | 1.0875 | 0.0 | 85.73 Neigh | 0.032115 | 0.032115 | 0.032115 | 0.0 | 2.53 Comm | 0.023553 | 0.023553 | 0.023553 | 0.0 | 1.86 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.07 Other | | 0.1242 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 924656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924656 -384.83623 -384.83623 92.617918 119.88567 -97.917548 255.88563 -384.83623 0 924700 -384.83716 -384.83716 25.11414 46.038982 28.685386 0.61805091 -384.83716 0 924800 -384.8372 -384.8372 -0.35555123 -0.22382221 -1.2304747 0.38764325 -384.8372 0 924900 -384.8372 -384.8372 -0.71294645 0.27196548 -0.25639127 -2.1544135 -384.8372 0 925000 -384.8372 -384.8372 -0.074321768 -0.28698141 0.14847476 -0.084458652 -384.8372 0 925100 -384.8372 -384.8372 -0.00012091696 0.00035503464 0.0021625626 -0.0028803481 -384.8372 0 925200 -384.8372 -384.8372 2.22473e-06 8.7823753e-06 4.650056e-06 -6.7582412e-06 -384.8372 0 925300 -384.8372 -384.8372 1.1112243e-07 1.0378108e-07 1.258904e-07 1.0369582e-07 -384.8372 0 925368 -384.8372 -384.8372 8.266707e-09 7.9816987e-09 6.9246255e-09 9.8937969e-09 -384.8372 0 Loop time of 0.935614 on 1 procs for 712 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.836234478 -384.837199343 -384.837199343 Force two-norm initial, final = 0.369978 1.86154e-11 Force max component initial, final = 0.307702 1.18955e-11 Final line search alpha, max atom move = 1 1.18955e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8082 | 0.8082 | 0.8082 | 0.0 | 86.38 Neigh | 0.02403 | 0.02403 | 0.02403 | 0.0 | 2.57 Comm | 0.022488 | 0.022488 | 0.022488 | 0.0 | 2.40 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.07 Other | | 0.08006 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 59 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 : 925368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925368 -384.79116 -384.79116 140.78762 93.807632 -65.869671 394.42489 -384.79116 0 925400 -384.79318 -384.79318 3.1833916 -3.38547 -2.0907293 15.026374 -384.79318 0 925500 -384.79329 -384.79329 0.071812398 -2.1099348 -0.19381513 2.5191871 -384.79329 0 925600 -384.79329 -384.79329 0.24557122 0.0012240025 0.30589672 0.42959293 -384.79329 0 925700 -384.79329 -384.79329 0.34616509 -0.14833169 0.98117152 0.20565543 -384.79329 0 925800 -384.79329 -384.79329 -0.064345542 -0.36761691 -0.29547438 0.47005467 -384.79329 0 925900 -384.79329 -384.79329 -0.0018564378 -0.00494981 -0.0011421929 0.00052268952 -384.79329 0 925990 -384.79329 -384.79329 -0.0017188627 -0.0023152595 -0.0024934097 -0.00034791892 -384.79329 0 Loop time of 0.600523 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 = -384.791157957 -384.793292413 -384.793292413 Force two-norm initial, final = 0.511126 4.98476e-06 Force max component initial, final = 0.474353 2.99982e-06 Final line search alpha, max atom move = 1 2.99982e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50652 | 0.50652 | 0.50652 | 0.0 | 84.35 Neigh | 0.024977 | 0.024977 | 0.024977 | 0.0 | 4.16 Comm | 0.017513 | 0.017513 | 0.017513 | 0.0 | 2.92 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.09 Other | | 0.05081 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 59 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 : 925990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925990 -384.73548 -384.73548 178.3413 60.939429 -33.808711 507.89317 -384.73548 0 926000 -384.73823 -384.73823 -107.76802 -96.31208 -290.71869 63.726696 -384.73823 0 926100 -384.73886 -384.73886 -15.405231 -8.7163723 -22.473009 -15.026313 -384.73886 0 926200 -384.73888 -384.73888 0.22401996 0.37298549 0.43389396 -0.13481957 -384.73888 0 926300 -384.73888 -384.73888 0.24736778 0.51615572 0.24892844 -0.022980815 -384.73888 0 926400 -384.73888 -384.73888 0.42183676 0.55091286 0.51356055 0.20103686 -384.73888 0 926500 -384.73888 -384.73888 0.13555788 0.27169145 0.035971876 0.099010315 -384.73888 0 926600 -384.73888 -384.73888 0.072411828 0.087201648 -0.012709281 0.14274312 -384.73888 0 926700 -384.73888 -384.73888 0.0043323774 -0.14108409 -0.10062896 0.25471018 -384.73888 0 926800 -384.73888 -384.73888 -3.5125319e-05 1.0552177e-05 4.7238973e-06 -0.00012065203 -384.73888 0 926900 -384.73888 -384.73888 -4.2815727e-07 -5.1108958e-07 -4.543596e-07 -3.1902263e-07 -384.73888 0 926943 -384.73888 -384.73888 -1.8123299e-08 -1.6653328e-08 -1.6892522e-08 -2.0824048e-08 -384.73888 0 Loop time of 0.969086 on 1 procs for 953 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.735475586 -384.738877686 -384.738877686 Force two-norm initial, final = 0.638843 3.81586e-11 Force max component initial, final = 0.610933 2.50426e-11 Final line search alpha, max atom move = 1 2.50426e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81682 | 0.81682 | 0.81682 | 0.0 | 84.29 Neigh | 0.039192 | 0.039192 | 0.039192 | 0.0 | 4.04 Comm | 0.028063 | 0.028063 | 0.028063 | 0.0 | 2.90 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.10 Other | | 0.08384 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 93 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926943 -384.67346 -384.67346 205.34415 35.314822 -5.7992676 586.51688 -384.67346 0 927000 -384.67774 -384.67774 12.342817 2.0900775 26.204748 8.7336267 -384.67774 0 927100 -384.67784 -384.67784 0.8746672 -10.579331 10.499324 2.7040084 -384.67784 0 927200 -384.67785 -384.67785 0.27810045 0.50859281 0.21355226 0.11215628 -384.67785 0 927300 -384.67785 -384.67785 -0.13395995 -0.16683575 0.076840817 -0.31188492 -384.67785 0 927400 -384.67785 -384.67785 0.099707873 0.10041769 0.14863091 0.050075015 -384.67785 0 927417 -384.67785 -384.67785 -0.0031064263 -0.0081475568 -0.0024419019 0.00127018 -384.67785 0 Loop time of 0.775633 on 1 procs for 474 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.673457108 -384.677852119 -384.677852119 Force two-norm initial, final = 0.732118 1.86924e-05 Force max component initial, final = 0.705687 9.80791e-06 Final line search alpha, max atom move = 1 9.80791e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63937 | 0.63937 | 0.63937 | 0.0 | 82.43 Neigh | 0.046551 | 0.046551 | 0.046551 | 0.0 | 6.00 Comm | 0.015342 | 0.015342 | 0.015342 | 0.0 | 1.98 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.07 Other | | 0.07371 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 59 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927417 -384.60991 -384.60991 217.66099 12.277489 15.807866 624.89762 -384.60991 0 927500 -384.61471 -384.61471 47.217478 82.326422 -5.1003656 64.426377 -384.61471 0 927600 -384.61477 -384.61477 -0.42083339 -0.94987244 -0.73401748 0.42138975 -384.61477 0 927700 -384.61478 -384.61478 -0.13635506 -0.22806773 -0.12632005 -0.054677404 -384.61478 0 927800 -384.61478 -384.61478 0.14170234 0.1364225 0.11435426 0.17433025 -384.61478 0 927900 -384.61478 -384.61478 0.0158705 0.013051492 0.059256153 -0.024696146 -384.61478 0 927993 -384.61478 -384.61478 -0.013271711 -0.021906002 -0.0001520465 -0.017757083 -384.61478 0 Loop time of 0.643601 on 1 procs for 576 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.60991184 -384.61477548 -384.61477548 Force two-norm initial, final = 0.778512 3.71493e-05 Force max component initial, final = 0.752097 2.63798e-05 Final line search alpha, max atom move = 1 2.63798e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53337 | 0.53337 | 0.53337 | 0.0 | 82.87 Neigh | 0.034484 | 0.034484 | 0.034484 | 0.0 | 5.36 Comm | 0.019173 | 0.019173 | 0.019173 | 0.0 | 2.98 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.09 Other | | 0.0559 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 71 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927993 -384.54848 -384.54848 217.28904 -4.778266 30.414639 626.23076 -384.54848 0 928000 -384.552 -384.552 -18.405978 -0.61393306 -39.673735 -14.930266 -384.552 0 928100 -384.55323 -384.55323 7.3285084 10.200879 -5.8004303 17.585077 -384.55323 0 928200 -384.55328 -384.55328 -0.4214651 -0.40587203 -0.54483568 -0.3136876 -384.55328 0 928300 -384.55328 -384.55328 -0.025252985 -0.034109716 0.03348541 -0.07513465 -384.55328 0 928400 -384.55328 -384.55328 0.00055659466 0.00022417196 0.00068166952 0.0007639425 -384.55328 0 928500 -384.55328 -384.55328 1.6944342e-08 1.3076159e-06 -2.2702322e-07 -1.0297596e-06 -384.55328 0 928565 -384.55328 -384.55328 -2.024312e-08 -2.013489e-08 -2.2184079e-08 -1.8410392e-08 -384.55328 0 Loop time of 1.25046 on 1 procs for 572 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.548483259 -384.553276799 -384.553276799 Force two-norm initial, final = 0.780166 5.18959e-11 Force max component initial, final = 0.753958 2.6718e-11 Final line search alpha, max atom move = 1 2.6718e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9993 | 0.9993 | 0.9993 | 0.0 | 79.91 Neigh | 0.047964 | 0.047964 | 0.047964 | 0.0 | 3.84 Comm | 0.057287 | 0.057287 | 0.057287 | 0.0 | 4.58 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.05 Other | | 0.1451 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 98 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928565 -384.49168 -384.49168 206.81155 -15.705343 38.635301 597.5047 -384.49168 0 928600 -384.49568 -384.49568 10.423395 13.094455 14.997965 3.1777648 -384.49568 0 928700 -384.49598 -384.49598 -1.2600653 1.1624061 -0.12664875 -4.8159533 -384.49598 0 928800 -384.49598 -384.49598 -1.7213452 -1.4733817 -0.39801056 -3.2926433 -384.49598 0 928900 -384.49599 -384.49599 -0.26091058 0.045679747 -0.19605851 -0.63235298 -384.49599 0 929000 -384.49599 -384.49599 0.3131559 0.41825449 0.83447135 -0.31325815 -384.49599 0 929100 -384.49599 -384.49599 0.16708559 -0.05227525 0.11187273 0.44165928 -384.49599 0 929200 -384.49599 -384.49599 0.22099617 0.37971068 0.36380483 -0.080526993 -384.49599 0 929300 -384.49599 -384.49599 -0.0086070072 -0.010885182 -0.01050373 -0.0044321097 -384.49599 0 929400 -384.49599 -384.49599 -0.00060422778 -0.00053474004 -0.00049076741 -0.0007871759 -384.49599 0 929500 -384.49599 -384.49599 -1.7474807e-06 -1.3607065e-06 -2.5017609e-06 -1.3799749e-06 -384.49599 0 929600 -384.49599 -384.49599 -2.4797928e-09 6.6313775e-09 -7.268877e-09 -6.8018787e-09 -384.49599 0 929700 -384.49599 -384.49599 9.1839332e-10 1.5771678e-10 1.7957689e-09 8.0169425e-10 -384.49599 0 Loop time of 1.53988 on 1 procs for 1135 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.49167675 -384.495986084 -384.495986084 Force two-norm initial, final = 0.744789 2.90991e-12 Force max component initial, final = 0.719629 2.16352e-12 Final line search alpha, max atom move = 1 2.16352e-12 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.321 | 1.321 | 1.321 | 0.0 | 85.79 Neigh | 0.052068 | 0.052068 | 0.052068 | 0.0 | 3.38 Comm | 0.044841 | 0.044841 | 0.044841 | 0.0 | 2.91 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.02 Modify | 0.0012491 | 0.0012491 | 0.0012491 | 0.0 | 0.08 Other | | 0.1204 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929700 -384.50531 -384.50531 -32.117044 -12.059616 8.5869044 -92.878421 -384.50531 0 929800 -384.50542 -384.50542 0.49075417 -2.5143196 2.7146737 1.2719084 -384.50542 0 929900 -384.50543 -384.50543 0.68863909 0.94018298 0.6290583 0.496676 -384.50543 0 929971 -384.50543 -384.50543 0.00077792681 0.0015888984 -0.002544378 0.00328926 -384.50543 0 Loop time of 0.285688 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 = -384.505312623 -384.505426153 -384.505426153 Force two-norm initial, final = 0.116817 7.23851e-06 Force max component initial, final = 0.111902 3.96307e-06 Final line search alpha, max atom move = 1 3.96307e-06 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23881 | 0.23881 | 0.23881 | 0.0 | 83.59 Neigh | 0.014085 | 0.014085 | 0.014085 | 0.0 | 4.93 Comm | 0.0082653 | 0.0082653 | 0.0082653 | 0.0 | 2.89 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.01 Modify | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.09 Other | | 0.02422 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 29 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 : 929971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929971 -384.45107 -384.45107 185.97217 -25.176513 43.327914 539.76512 -384.45107 0 930000 -384.45425 -384.45425 -7.9135236 101.70491 -35.530312 -89.915164 -384.45425 0 930100 -384.45457 -384.45457 -2.4048693 -6.9872104 -0.43421685 0.20681919 -384.45457 0 930200 -384.45457 -384.45457 2.3423544 2.8049706 1.6593096 2.5627829 -384.45457 0 930300 -384.45457 -384.45457 0.012951587 0.028611781 0.0084659717 0.0017770066 -384.45457 0 930400 -384.45457 -384.45457 0.016324026 0.015823718 0.01604408 0.017104281 -384.45457 0 930442 -384.45457 -384.45457 0.00015079059 0.00024105973 0.0001968811 1.4430919e-05 -384.45457 0 Loop time of 0.559828 on 1 procs for 471 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.451070455 -384.454574993 -384.454574993 Force two-norm initial, final = 0.673699 7.53786e-07 Force max component initial, final = 0.650279 2.90563e-07 Final line search alpha, max atom move = 1 2.90563e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46052 | 0.46052 | 0.46052 | 0.0 | 82.26 Neigh | 0.039906 | 0.039906 | 0.039906 | 0.0 | 7.13 Comm | 0.015948 | 0.015948 | 0.015948 | 0.0 | 2.85 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.08 Other | | 0.04289 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930442 -384.40773 -384.40773 163.89772 -26.734477 42.067998 476.35963 -384.40773 0 930500 -384.41036 -384.41036 -3.1984676 4.4725619 -16.62152 2.5535556 -384.41036 0 930600 -384.41044 -384.41044 -4.8171761 -17.044379 1.3816099 1.211241 -384.41044 0 930700 -384.41045 -384.41045 -0.16217617 -0.097664914 -0.17688802 -0.21197557 -384.41045 0 930800 -384.41045 -384.41045 -0.0075476914 0.014786915 0.0055481537 -0.042978143 -384.41045 0 930900 -384.41045 -384.41045 -0.0028681756 -0.0016997464 -0.0027766184 -0.0041281618 -384.41045 0 931000 -384.41045 -384.41045 -2.0255919e-07 -2.0490246e-06 4.3466662e-06 -2.9053191e-06 -384.41045 0 931100 -384.41045 -384.41045 -6.4893836e-09 -1.050464e-08 -2.0258814e-08 1.1295303e-08 -384.41045 0 931132 -384.41045 -384.41045 1.2988427e-09 2.0322001e-09 4.9942775e-10 1.3649002e-09 -384.41045 0 Loop time of 0.870418 on 1 procs for 690 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.407729134 -384.41045191 -384.41045191 Force two-norm initial, final = 0.594943 3.23168e-12 Force max component initial, final = 0.574082 2.45019e-12 Final line search alpha, max atom move = 1 2.45019e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68312 | 0.68312 | 0.68312 | 0.0 | 78.48 Neigh | 0.084757 | 0.084757 | 0.084757 | 0.0 | 9.74 Comm | 0.022242 | 0.022242 | 0.022242 | 0.0 | 2.56 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.09 Other | | 0.0794 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931132 -384.37147 -384.37147 139.30337 -23.679503 38.282616 403.307 -384.37147 0 931200 -384.37337 -384.37337 8.3853956 8.4853814 7.4948418 9.1759635 -384.37337 0 931300 -384.37342 -384.37342 -1.1083073 -2.5884674 -0.94886574 0.21241134 -384.37342 0 931400 -384.37342 -384.37342 -0.42544543 -0.27113085 -0.35704739 -0.64815804 -384.37342 0 931500 -384.37342 -384.37342 -0.27685806 -0.79962852 0.70345883 -0.73440449 -384.37342 0 931600 -384.37342 -384.37342 -0.17932699 -0.44527985 0.13883088 -0.23153201 -384.37342 0 931700 -384.37342 -384.37342 -0.15885829 -0.21581847 -0.11105307 -0.14970334 -384.37342 0 931800 -384.37342 -384.37342 -0.033465087 -0.034764315 -0.032445287 -0.03318566 -384.37342 0 931900 -384.37342 -384.37342 0.006646671 -0.032827666 0.11571469 -0.062947008 -384.37342 0 932000 -384.37342 -384.37342 -4.5183282e-05 2.3223839e-05 0.00023671012 -0.00039548381 -384.37342 0 932100 -384.37342 -384.37342 5.2823411e-05 0.0002150303 -0.0012027486 0.0011461885 -384.37342 0 932200 -384.37342 -384.37342 -7.9976991e-08 4.1900645e-06 9.0853382e-06 -1.3515334e-05 -384.37342 0 932293 -384.37342 -384.37342 -4.4051775e-10 -1.0131861e-09 3.3007161e-10 -6.3843878e-10 -384.37342 0 Loop time of 1.44728 on 1 procs for 1161 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.371467397 -384.373423144 -384.373423144 Force two-norm initial, final = 0.503884 2.67749e-12 Force max component initial, final = 0.48619 1.22187e-12 Final line search alpha, max atom move = 1 1.22187e-12 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2708 | 1.2708 | 1.2708 | 0.0 | 87.81 Neigh | 0.025268 | 0.025268 | 0.025268 | 0.0 | 1.75 Comm | 0.045636 | 0.045636 | 0.045636 | 0.0 | 3.15 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.02 Modify | 0.0012176 | 0.0012176 | 0.0012176 | 0.0 | 0.08 Other | | 0.1041 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19515 ave 19515 max 19515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19515 Ave neighs/atom = 168.233 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932293 -384.34313 -384.34313 110.03418 -22.649268 31.202957 321.54885 -384.34313 0 932300 -384.34403 -384.34403 -11.59295 17.761445 -23.62494 -28.915356 -384.34403 0 932400 -384.34439 -384.34439 -0.16041179 0.19150045 -0.34037251 -0.33236332 -384.34439 0 932500 -384.34439 -384.34439 0.77377073 1.1401743 1.2863144 -0.1051765 -384.34439 0 932600 -384.34439 -384.34439 0.31292543 0.1347024 0.46380215 0.34027173 -384.34439 0 932700 -384.34439 -384.34439 0.93621447 1.2344214 0.81757134 0.75665071 -384.34439 0 932800 -384.34439 -384.34439 -0.0081383013 -0.0087093016 -0.0076646837 -0.0080409187 -384.34439 0 932900 -384.34439 -384.34439 -0.00097777667 -0.0010140876 -0.00103782 -0.00088142243 -384.34439 0 933000 -384.34439 -384.34439 1.1864897e-08 1.5390076e-07 2.2715276e-07 -3.4545883e-07 -384.34439 0 933096 -384.34439 -384.34439 3.0322851e-08 -2.1775327e-08 -6.1871628e-08 1.7461551e-07 -384.34439 0 Loop time of 1.10428 on 1 procs for 803 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.343128222 -384.344388051 -384.344388051 Force two-norm initial, final = 0.40211 2.25367e-10 Force max component initial, final = 0.387732 2.10543e-10 Final line search alpha, max atom move = 1 2.10543e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94667 | 0.94667 | 0.94667 | 0.0 | 85.73 Neigh | 0.024781 | 0.024781 | 0.024781 | 0.0 | 2.24 Comm | 0.02471 | 0.02471 | 0.02471 | 0.0 | 2.24 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.07 Other | | 0.1071 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19515 ave 19515 max 19515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19515 Ave neighs/atom = 168.233 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933096 -384.32222 -384.32222 81.701923 -18.226304 23.742378 239.58969 -384.32222 0 933100 -384.32231 -384.32231 -61.535332 -118.53724 -142.48534 76.416578 -384.32231 0 933163 -384.32292 -384.32292 0.32215995 -1.8081069 2.4601951 0.31439164 -384.32292 0 Loop time of 0.086338 on 1 procs for 67 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 = -384.322224396 -384.322915957 -384.322915957 Force two-norm initial, final = 0.299768 0.00469212 Force max component initial, final = 0.288966 0.00296766 Final line search alpha, max atom move = 0.000488281 1.44905e-06 Iterations, force evaluations = 67 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059649 | 0.059649 | 0.059649 | 0.0 | 69.09 Neigh | 0.017933 | 0.017933 | 0.017933 | 0.0 | 20.77 Comm | 0.0031321 | 0.0031321 | 0.0031321 | 0.0 | 3.63 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.02 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.07 Other | | 0.005549 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 Neighbor list builds = 45 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933163 -384.30812 -384.30812 55.602303 -12.380464 19.082077 160.10529 -384.30812 0 933200 -384.30842 -384.30842 -4.7787219 -17.564145 -4.1926131 7.4205924 -384.30842 0 933300 -384.30849 -384.30849 -2.906722 -6.4509682 2.0040789 -4.2732766 -384.30849 0 933400 -384.30849 -384.30849 -0.072268633 -0.041789843 -0.092322431 -0.082693624 -384.30849 0 933500 -384.30849 -384.30849 -0.13536136 0.14175996 -0.17240874 -0.37543531 -384.30849 0 933600 -384.30849 -384.30849 -0.0030861992 0.0057035284 -0.012517847 -0.0024442789 -384.30849 0 933672 -384.30849 -384.30849 -0.022497362 -0.023865582 0.014113777 -0.057740283 -384.30849 0 Loop time of 0.535247 on 1 procs for 509 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.308117449 -384.308486749 -384.308486749 Force two-norm initial, final = 0.200672 7.79982e-05 Force max component initial, final = 0.193132 6.96496e-05 Final line search alpha, max atom move = 1 6.96496e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44432 | 0.44432 | 0.44432 | 0.0 | 83.01 Neigh | 0.018989 | 0.018989 | 0.018989 | 0.0 | 3.55 Comm | 0.014234 | 0.014234 | 0.014234 | 0.0 | 2.66 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.09 Other | | 0.05712 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933672 -384.30105 -384.30105 28.082095 -3.4765628 8.3474631 79.375384 -384.30105 0 933700 -384.30113 -384.30113 0.51355917 -0.15822427 0.014090075 1.6848117 -384.30113 0 933800 -384.30114 -384.30114 0.3260698 -0.31978179 1.1496063 0.14838489 -384.30114 0 933900 -384.30114 -384.30114 0.059176124 0.092604815 0.0053887516 0.079534806 -384.30114 0 934000 -384.30114 -384.30114 0.054723902 -0.057608094 0.13338586 0.08839394 -384.30114 0 934100 -384.30114 -384.30114 0.011747775 0.014555914 -0.0072330824 0.027920492 -384.30114 0 934200 -384.30114 -384.30114 -0.0017739584 -0.0022612222 -0.0049833582 0.0019227052 -384.30114 0 934300 -384.30114 -384.30114 -0.0053104151 -0.0058608535 -0.0025249256 -0.0075454662 -384.30114 0 934400 -384.30114 -384.30114 6.1863543e-06 -7.9175233e-06 1.609171e-05 1.0384877e-05 -384.30114 0 934500 -384.30114 -384.30114 3.3532398e-09 5.402766e-09 1.9112379e-09 2.7457154e-09 -384.30114 0 934544 -384.30114 -384.30114 -3.3578759e-10 -2.5088311e-10 9.1047074e-10 -1.6669504e-09 -384.30114 0 Loop time of 1.12863 on 1 procs for 872 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.301054826 -384.301136447 -384.301136447 Force two-norm initial, final = 0.0992113 3.00941e-12 Force max component initial, final = 0.0957602 2.01102e-12 Final line search alpha, max atom move = 1 2.01102e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99134 | 0.99134 | 0.99134 | 0.0 | 87.84 Neigh | 0.0097268 | 0.0097268 | 0.0097268 | 0.0 | 0.86 Comm | 0.040678 | 0.040678 | 0.040678 | 0.0 | 3.60 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.07 Other | | 0.0859 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 934544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934544 -384.30118 -384.30118 -0.087676275 1.9642803 -0.26754763 -1.9597615 -384.30118 0 934600 -384.30119 -384.30119 1.3148279 0.69210272 1.5130875 1.7392934 -384.30119 0 934700 -384.30119 -384.30119 0.99686723 1.2235988 0.77524731 0.99175553 -384.30119 0 934800 -384.30119 -384.30119 -0.33605162 0.16566055 -0.66699326 -0.50682216 -384.30119 0 934900 -384.30119 -384.30119 0.037037343 0.41205711 -0.3771099 0.076164824 -384.30119 0 935000 -384.30119 -384.30119 -0.0003181809 4.6674026e-05 -0.00030634096 -0.00069487577 -384.30119 0 935100 -384.30119 -384.30119 -1.1895129e-06 -4.0435639e-06 1.8098151e-05 -1.7623126e-05 -384.30119 0 935200 -384.30119 -384.30119 -7.6147346e-08 7.5796218e-08 -2.8752729e-07 -1.6710963e-08 -384.30119 0 935300 -384.30119 -384.30119 1.065054e-09 -2.6438178e-09 4.3872718e-09 1.4517079e-09 -384.30119 0 935306 -384.30119 -384.30119 1.2957668e-09 -3.7537843e-09 -1.2233329e-08 1.9874414e-08 -384.30119 0 Loop time of 1.26844 on 1 procs for 762 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.301183066 -384.30119046 -384.30119046 Force two-norm initial, final = 0.00767859 2.96145e-11 Force max component initial, final = 0.00278036 2.39783e-11 Final line search alpha, max atom move = 1 2.39783e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0729 | 1.0729 | 1.0729 | 0.0 | 84.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05454 | 0.05454 | 0.05454 | 0.0 | 4.30 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.07 Other | | 0.1399 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935306 -384.30893 -384.30893 -29.29992 6.2963317 -9.807788 -84.388303 -384.30893 0 935400 -384.30902 -384.30902 0.74847405 1.3264412 0.80054005 0.11844095 -384.30902 0 935500 -384.30902 -384.30902 -0.8311879 -0.8112807 -0.74406324 -0.93821976 -384.30902 0 935600 -384.30902 -384.30902 -0.29453567 -0.49781864 -0.26005712 -0.12573125 -384.30902 0 935700 -384.30902 -384.30902 -0.11450024 0.0044193694 -0.14043188 -0.20748821 -384.30902 0 935800 -384.30902 -384.30902 -0.058378817 0.028290119 -0.14662694 -0.056799631 -384.30902 0 935900 -384.30902 -384.30902 -0.00043951416 6.0539402e-06 -0.0011112753 -0.00021332108 -384.30902 0 936000 -384.30902 -384.30902 -0.0017675416 -0.0013736195 -0.0030494562 -0.00087954905 -384.30902 0 936100 -384.30902 -384.30902 8.8257891e-08 2.5786386e-07 2.750813e-07 -2.6817148e-07 -384.30902 0 936175 -384.30902 -384.30902 1.2746394e-08 -2.7524097e-10 1.9907335e-08 1.8607087e-08 -384.30902 0 Loop time of 0.910016 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 = -384.308925126 -384.309021751 -384.309021751 Force two-norm initial, final = 0.105846 3.34624e-11 Force max component initial, final = 0.101814 2.40167e-11 Final line search alpha, max atom move = 1 2.40167e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78958 | 0.78958 | 0.78958 | 0.0 | 86.77 Neigh | 0.013236 | 0.013236 | 0.013236 | 0.0 | 1.45 Comm | 0.025521 | 0.025521 | 0.025521 | 0.0 | 2.80 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.10 Other | | 0.08062 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 936175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936175 -384.32398 -384.32398 -56.488893 11.002583 -18.006446 -162.46282 -384.32398 0 936200 -384.32428 -384.32428 -12.610182 -14.49971 -2.6663759 -20.66446 -384.32428 0 936300 -384.32432 -384.32432 4.7257017 4.3765594 3.5750451 6.2255006 -384.32432 0 936400 -384.32432 -384.32432 0.69108114 0.4424511 1.094547 0.53624534 -384.32432 0 936500 -384.32432 -384.32432 0.22070413 0.58628062 0.063363252 0.012468533 -384.32432 0 936600 -384.32432 -384.32432 0.0029470818 0.0056667658 0.0084620108 -0.0052875313 -384.32432 0 936692 -384.32432 -384.32432 0.00027820356 0.0002763 0.00023350655 0.00032480414 -384.32432 0 Loop time of 0.653973 on 1 procs for 517 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.323978802 -384.324323624 -384.324323624 Force two-norm initial, final = 0.203291 6.61128e-07 Force max component initial, final = 0.195998 3.9186e-07 Final line search alpha, max atom move = 1 3.9186e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57059 | 0.57059 | 0.57059 | 0.0 | 87.25 Neigh | 0.016618 | 0.016618 | 0.016618 | 0.0 | 2.54 Comm | 0.016319 | 0.016319 | 0.016319 | 0.0 | 2.50 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.08 Other | | 0.04983 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936692 -384.34607 -384.34607 -81.464364 16.832769 -23.95389 -237.27197 -384.34607 0 936700 -384.34655 -384.34655 -1.2396869 14.098837 -7.029149 -10.788749 -384.34655 0 936800 -384.3468 -384.3468 1.1950492 1.6066167 0.76943248 1.2090985 -384.3468 0 936900 -384.34681 -384.34681 -0.020750592 -0.065269948 0.012874932 -0.0098567601 -384.34681 0 937000 -384.34681 -384.34681 -0.016217069 -0.047828514 -0.049178877 0.048356185 -384.34681 0 937100 -384.34681 -384.34681 0.0014966149 0.0004906228 0.00075496104 0.0032442609 -384.34681 0 937200 -384.34681 -384.34681 -3.9025579e-09 5.4249137e-09 -3.9833552e-09 -1.3149232e-08 -384.34681 0 937271 -384.34681 -384.34681 4.2105351e-09 3.6550535e-09 4.8860466e-09 4.0905051e-09 -384.34681 0 Loop time of 0.709119 on 1 procs for 579 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.346068372 -384.346806943 -384.346806943 Force two-norm initial, final = 0.296625 9.88833e-12 Force max component initial, final = 0.286215 5.893e-12 Final line search alpha, max atom move = 1 5.893e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59237 | 0.59237 | 0.59237 | 0.0 | 83.54 Neigh | 0.021095 | 0.021095 | 0.021095 | 0.0 | 2.97 Comm | 0.017829 | 0.017829 | 0.017829 | 0.0 | 2.51 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.08 Other | | 0.07712 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 49 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 : 937271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937271 -384.37589 -384.37589 -107.94011 17.358038 -31.502365 -309.676 -384.37589 0 937300 -384.37706 -384.37706 3.5789523 -2.0426702 0.3329362 12.446591 -384.37706 0 937400 -384.37716 -384.37716 0.37255675 0.030460762 0.010870942 1.0763386 -384.37716 0 937500 -384.37716 -384.37716 0.4172054 1.7260028 -0.12103423 -0.35335236 -384.37716 0 937600 -384.37716 -384.37716 0.26817493 0.46213078 0.39977165 -0.057377655 -384.37716 0 937700 -384.37716 -384.37716 -0.011458307 0.047750799 -0.083179443 0.0010537225 -384.37716 0 937800 -384.37716 -384.37716 -0.00062077192 -0.00067280617 -0.00083191108 -0.00035759852 -384.37716 0 937900 -384.37716 -384.37716 -5.7772812e-07 -4.4443248e-06 3.3465858e-06 -6.3544535e-07 -384.37716 0 937979 -384.37716 -384.37716 -2.6689482e-07 -3.9915772e-06 2.1125231e-06 1.0783696e-06 -384.37716 0 Loop time of 0.787944 on 1 procs for 708 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 = -384.375889624 -384.377164059 -384.377164059 Force two-norm initial, final = 0.386885 5.89256e-09 Force max component initial, final = 0.373489 4.81259e-09 Final line search alpha, max atom move = 1 4.81259e-09 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65555 | 0.65555 | 0.65555 | 0.0 | 83.20 Neigh | 0.030632 | 0.030632 | 0.030632 | 0.0 | 3.89 Comm | 0.022408 | 0.022408 | 0.022408 | 0.0 | 2.84 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.10 Other | | 0.07845 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937979 -384.41305 -384.41305 -131.33718 19.469555 -36.730543 -376.75054 -384.41305 0 938000 -384.41476 -384.41476 -96.757923 -128.80008 -75.000155 -86.473535 -384.41476 0 938100 -384.41496 -384.41496 -0.74549371 -0.54870937 -2.2050415 0.51726976 -384.41496 0 938200 -384.41496 -384.41496 -0.13967136 -0.28885303 0.61221776 -0.74237882 -384.41496 0 938300 -384.41496 -384.41496 0.55812405 -0.47647953 1.6135041 0.53734755 -384.41496 0 938400 -384.41496 -384.41496 -0.11741335 -0.084505279 -0.141216 -0.12651877 -384.41496 0 938500 -384.41496 -384.41496 0.0053487619 0.0075604675 0.0049824487 0.0035033693 -384.41496 0 938600 -384.41496 -384.41496 -1.4124985e-05 3.4958095e-06 -4.1852887e-05 -4.0178784e-06 -384.41496 0 938700 -384.41496 -384.41496 -5.0973238e-08 3.2256237e-08 -2.2628335e-07 4.1107399e-08 -384.41496 0 938773 -384.41496 -384.41496 1.1100237e-09 2.9002691e-09 8.5317716e-09 -8.1019696e-09 -384.41496 0 Loop time of 0.973761 on 1 procs for 794 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.413049875 -384.414963901 -384.414963901 Force two-norm initial, final = 0.470494 1.66974e-11 Force max component initial, final = 0.454284 1.02851e-11 Final line search alpha, max atom move = 1 1.02851e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76172 | 0.76172 | 0.76172 | 0.0 | 78.22 Neigh | 0.084457 | 0.084457 | 0.084457 | 0.0 | 8.67 Comm | 0.024448 | 0.024448 | 0.024448 | 0.0 | 2.51 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.09 Other | | 0.1021 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938773 -384.45702 -384.45702 -151.16388 22.520612 -39.515376 -436.49686 -384.45702 0 938800 -384.4594 -384.4594 -66.158056 12.585991 -35.25968 -175.80048 -384.4594 0 938900 -384.45963 -384.45963 0.72741357 -1.089496 0.8361034 2.4356333 -384.45963 0 939000 -384.45963 -384.45963 -0.45115976 -0.45892948 -0.40911159 -0.4854382 -384.45963 0 939100 -384.45963 -384.45963 -0.11105849 -0.25740435 -0.037300833 -0.038470276 -384.45963 0 939200 -384.45963 -384.45963 -0.2090908 -0.1849512 -0.28216553 -0.16015567 -384.45963 0 939300 -384.45963 -384.45963 -0.0029942414 -0.0038523477 0.0094464932 -0.01457687 -384.45963 0 939400 -384.45963 -384.45963 4.5331974e-05 -0.00017359774 0.00025916058 5.0433082e-05 -384.45963 0 939500 -384.45963 -384.45963 7.0332755e-05 7.0102772e-05 6.8528266e-05 7.2367228e-05 -384.45963 0 939557 -384.45963 -384.45963 -3.099923e-08 -1.8294281e-08 -3.7670438e-08 -3.7032971e-08 -384.45963 0 Loop time of 1.0132 on 1 procs for 784 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.457019245 -384.459629188 -384.459629188 Force two-norm initial, final = 0.544923 6.83787e-11 Force max component initial, final = 0.526184 4.53983e-11 Final line search alpha, max atom move = 1 4.53983e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87802 | 0.87802 | 0.87802 | 0.0 | 86.66 Neigh | 0.030988 | 0.030988 | 0.030988 | 0.0 | 3.06 Comm | 0.025512 | 0.025512 | 0.025512 | 0.0 | 2.52 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.09 Other | | 0.07761 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939557 -384.50793 -384.50793 -170.42463 17.109972 -40.845069 -487.53881 -384.50793 0 939600 -384.51144 -384.51144 -36.910172 -14.493771 -32.253814 -63.982932 -384.51144 0 939700 -384.51159 -384.51159 4.8233514 11.404214 1.392006 1.6738344 -384.51159 0 939800 -384.51159 -384.51159 -0.14292049 -0.25706563 -0.07027598 -0.10141986 -384.51159 0 939900 -384.5116 -384.5116 -0.069870454 -0.051315337 -0.11564873 -0.042647293 -384.5116 0 940000 -384.5116 -384.5116 -0.010610987 -0.015820443 -0.015716971 -0.00029554855 -384.5116 0 940100 -384.5116 -384.5116 1.4883601e-06 -4.4444893e-05 4.3070138e-05 5.8398353e-06 -384.5116 0 940200 -384.5116 -384.5116 5.0254016e-07 1.193804e-07 6.2061949e-07 7.6762058e-07 -384.5116 0 940265 -384.5116 -384.5116 1.068667e-07 1.5900772e-07 8.5862778e-08 7.5729615e-08 -384.5116 0 Loop time of 0.762872 on 1 procs for 708 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.507934209 -384.511595182 -384.511595182 Force two-norm initial, final = 0.60814 2.36524e-10 Force max component initial, final = 0.587534 1.91522e-10 Final line search alpha, max atom move = 1 1.91522e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64413 | 0.64413 | 0.64413 | 0.0 | 84.43 Neigh | 0.029223 | 0.029223 | 0.029223 | 0.0 | 3.83 Comm | 0.022149 | 0.022149 | 0.022149 | 0.0 | 2.90 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.10 Other | | 0.06647 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940265 -384.56474 -384.56474 -183.46475 11.639594 -37.9365 -524.09735 -384.56474 0 940300 -384.56871 -384.56871 -10.111435 -22.229429 -14.001571 5.8966943 -384.56871 0 940400 -384.56898 -384.56898 -3.5598478 -6.3521144 2.939592 -7.267021 -384.56898 0 940500 -384.56899 -384.56899 0.15991948 0.61097564 0.54287991 -0.6740971 -384.56899 0 940600 -384.56899 -384.56899 -0.21161135 -0.37705259 -0.096347118 -0.16143435 -384.56899 0 940700 -384.56899 -384.56899 -0.0020780245 0.051106396 0.005139061 -0.062479531 -384.56899 0 940800 -384.56899 -384.56899 -0.0003609461 -0.00017330553 -0.00039657482 -0.00051295795 -384.56899 0 940900 -384.56899 -384.56899 -0.00014550873 -0.00017589158 -9.3182588e-05 -0.00016745201 -384.56899 0 941000 -384.56899 -384.56899 -7.121334e-07 -1.6293605e-06 3.0144335e-07 -8.0848304e-07 -384.56899 0 941091 -384.56899 -384.56899 9.3806326e-10 8.7799773e-10 1.7094337e-09 2.267584e-10 -384.56899 0 Loop time of 1.07108 on 1 procs for 826 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.564737902 -384.568986869 -384.568986869 Force two-norm initial, final = 0.653272 3.22695e-12 Force max component initial, final = 0.631379 2.05869e-12 Final line search alpha, max atom move = 1 2.05869e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91632 | 0.91632 | 0.91632 | 0.0 | 85.55 Neigh | 0.050183 | 0.050183 | 0.050183 | 0.0 | 4.69 Comm | 0.026001 | 0.026001 | 0.026001 | 0.0 | 2.43 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.08 Other | | 0.07755 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 83 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941091 -384.62527 -384.62527 -189.91316 1.953986 -30.352823 -541.34063 -384.62527 0 941100 -384.62821 -384.62821 -34.927687 -10.96324 -82.663005 -11.156817 -384.62821 0 941200 -384.62946 -384.62946 2.8180377 4.9672041 1.636692 1.8502171 -384.62946 0 941300 -384.62949 -384.62949 2.549814 3.8458891 1.3773847 2.4261681 -384.62949 0 941400 -384.62949 -384.62949 0.39693505 0.80730132 0.0159314 0.36757242 -384.62949 0 941500 -384.62949 -384.62949 0.075675136 -0.0080608908 0.021062247 0.21402405 -384.62949 0 941600 -384.62949 -384.62949 0.13392091 0.14924138 0.20976252 0.042758822 -384.62949 0 941700 -384.62949 -384.62949 0.017966396 0.017084887 0.0124552 0.024359101 -384.62949 0 941800 -384.62949 -384.62949 0.012558935 0.053535742 -0.02028386 0.0044249221 -384.62949 0 941900 -384.62949 -384.62949 5.8055509e-06 -0.00039821779 -0.0010809116 0.001496546 -384.62949 0 942000 -384.62949 -384.62949 -1.5007011e-07 5.0992761e-06 -6.4104939e-06 8.610075e-07 -384.62949 0 942100 -384.62949 -384.62949 8.3763892e-10 4.7493069e-09 1.9106453e-09 -4.1470354e-09 -384.62949 0 942179 -384.62949 -384.62949 -1.7059275e-09 -3.7817709e-09 -5.7495295e-10 -7.6105874e-10 -384.62949 0 Loop time of 1.37948 on 1 procs for 1088 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.625269966 -384.629489811 -384.629489811 Force two-norm initial, final = 0.674319 6.18891e-12 Force max component initial, final = 0.651924 4.55171e-12 Final line search alpha, max atom move = 1 4.55171e-12 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1611 | 1.1611 | 1.1611 | 0.0 | 84.17 Neigh | 0.042652 | 0.042652 | 0.042652 | 0.0 | 3.09 Comm | 0.044759 | 0.044759 | 0.044759 | 0.0 | 3.24 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.02 Modify | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.09 Other | | 0.1295 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 85 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942179 -384.68638 -384.68638 -187.60371 -12.666167 -17.008874 -533.13608 -384.68638 0 942200 -384.69007 -384.69007 34.955371 59.297044 11.691288 33.877781 -384.69007 0 942300 -384.69052 -384.69052 -11.671453 -19.878525 -1.9662378 -13.169598 -384.69052 0 942400 -384.69053 -384.69053 1.053272 1.9189638 0.59272193 0.64813019 -384.69053 0 942500 -384.69053 -384.69053 -0.12195523 -0.99878322 0.60437021 0.028547315 -384.69053 0 942600 -384.69053 -384.69053 0.093232422 -0.0156526 0.3497612 -0.054411338 -384.69053 0 942700 -384.69053 -384.69053 0.0075625702 0.012165756 0.0075053725 0.0030165825 -384.69053 0 942800 -384.69053 -384.69053 0.0017967534 -0.0018616973 0.0036643648 0.0035875927 -384.69053 0 942900 -384.69053 -384.69053 -1.3907217e-05 3.5647805e-06 -3.1178015e-05 -1.4108416e-05 -384.69053 0 942990 -384.69053 -384.69053 -1.3247057e-09 -1.9761769e-08 -2.0470811e-08 3.6258463e-08 -384.69053 0 Loop time of 1.05329 on 1 procs for 811 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.68637745 -384.690534056 -384.690534056 Force two-norm initial, final = 0.664025 6.09648e-11 Force max component initial, final = 0.641822 4.36605e-11 Final line search alpha, max atom move = 1 4.36605e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91481 | 0.91481 | 0.91481 | 0.0 | 86.85 Neigh | 0.031813 | 0.031813 | 0.031813 | 0.0 | 3.02 Comm | 0.026211 | 0.026211 | 0.026211 | 0.0 | 2.49 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.08 Other | | 0.07942 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942990 -384.74463 -384.74463 -174.56015 -32.376775 2.8239611 -494.12762 -384.74463 0 943000 -384.74726 -384.74726 103.96924 -45.617505 197.79269 159.73254 -384.74726 0 943100 -384.74821 -384.74821 -24.086329 2.8400509 -32.395722 -42.703318 -384.74821 0 943200 -384.74825 -384.74825 0.73844102 -2.1355352 0.89991371 3.4509446 -384.74825 0 943300 -384.74825 -384.74825 0.2251075 0.57036712 0.088076356 0.016879016 -384.74825 0 943400 -384.74825 -384.74825 -0.0019021226 0.0023141457 0.00037840035 -0.0083989137 -384.74825 0 943500 -384.74825 -384.74825 -0.0061755675 -0.039838948 -0.020090682 0.041402928 -384.74825 0 943600 -384.74825 -384.74825 7.0925485e-05 0.00016471295 4.1828509e-05 6.2349913e-06 -384.74825 0 943700 -384.74825 -384.74825 -3.9226892e-06 -3.6977725e-06 -3.8484386e-06 -4.2218563e-06 -384.74825 0 943800 -384.74825 -384.74825 3.423039e-09 -1.7266122e-10 2.5974395e-09 7.8443387e-09 -384.74825 0 943819 -384.74825 -384.74825 -4.0716684e-08 -3.7401646e-08 -2.1976656e-08 -6.2771749e-08 -384.74825 0 Loop time of 1.11398 on 1 procs for 829 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.744630721 -384.748249074 -384.748249074 Force two-norm initial, final = 0.616658 9.20283e-11 Force max component initial, final = 0.594668 7.55624e-11 Final line search alpha, max atom move = 1 7.55624e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91705 | 0.91705 | 0.91705 | 0.0 | 82.32 Neigh | 0.062635 | 0.062635 | 0.062635 | 0.0 | 5.62 Comm | 0.037196 | 0.037196 | 0.037196 | 0.0 | 3.34 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.08 Other | | 0.09607 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 128 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943819 -384.79573 -384.79573 -150.50513 -56.785033 28.888124 -423.61848 -384.79573 0 943900 -384.79837 -384.79837 -2.3792649 -0.59956862 -3.2490475 -3.2891785 -384.79837 0 944000 -384.7984 -384.7984 -0.063394945 -0.01188375 -0.11747891 -0.060822178 -384.7984 0 944100 -384.7984 -384.7984 0.16761872 0.23844341 0.0043810652 0.2600317 -384.7984 0 944200 -384.7984 -384.7984 -8.5580251e-05 -0.00017101334 -2.5435632e-05 -6.029178e-05 -384.7984 0 944300 -384.7984 -384.7984 -4.4823659e-08 -3.1368066e-07 1.2301859e-06 -1.0509762e-06 -384.7984 0 944400 -384.7984 -384.7984 1.7110683e-10 5.1562461e-10 -1.8519138e-09 1.8496097e-09 -384.7984 0 944425 -384.7984 -384.7984 5.1762983e-09 5.8079025e-09 7.1729702e-09 2.5480222e-09 -384.7984 0 Loop time of 0.911449 on 1 procs for 606 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.795729707 -384.798402873 -384.798402873 Force two-norm initial, final = 0.53339 1.26914e-11 Force max component initial, final = 0.509667 8.62698e-12 Final line search alpha, max atom move = 1 8.62698e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81267 | 0.81267 | 0.81267 | 0.0 | 89.16 Neigh | 0.025803 | 0.025803 | 0.025803 | 0.0 | 2.83 Comm | 0.018368 | 0.018368 | 0.018368 | 0.0 | 2.02 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.07 Other | | 0.05387 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944425 -384.8358 -384.8358 -117.60602 -89.403356 59.439446 -322.85415 -384.8358 0 944500 -384.83733 -384.83733 -8.5516138 -9.5141 -7.0853473 -9.055394 -384.83733 0 944600 -384.83736 -384.83736 -0.39434393 -0.54380035 -0.54390819 -0.095323255 -384.83736 0 944700 -384.83736 -384.83736 0.41720106 0.54796709 0.18234999 0.52128609 -384.83736 0 944800 -384.83736 -384.83736 0.082762284 -0.15065824 0.31065345 0.088291645 -384.83736 0 944900 -384.83736 -384.83736 0.23000162 0.37291625 0.39062427 -0.073535669 -384.83736 0 945000 -384.83736 -384.83736 0.10944804 -0.014749934 0.08064364 0.26245042 -384.83736 0 945100 -384.83736 -384.83736 0.012831036 0.039746749 -0.034969589 0.033715949 -384.83736 0 945200 -384.83736 -384.83736 0.013259185 0.015102372 0.015899029 0.0087761532 -384.83736 0 945300 -384.83736 -384.83736 0.00051755736 0.0042571181 -0.0030617789 0.00035733291 -384.83736 0 945400 -384.83736 -384.83736 0.00042320448 -0.00078984121 -0.0014069652 0.0034664199 -384.83736 0 945500 -384.83736 -384.83736 -3.1218556e-05 -1.634909e-05 -4.4960318e-05 -3.2346259e-05 -384.83736 0 945521 -384.83736 -384.83736 -0.00026205809 -0.00025703571 -0.0002607068 -0.00026843174 -384.83736 0 Loop time of 1.42389 on 1 procs for 1096 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.835796641 -384.837355954 -384.837355954 Force two-norm initial, final = 0.422672 5.47149e-07 Force max component initial, final = 0.388344 3.22941e-07 Final line search alpha, max atom move = 1 3.22941e-07 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2207 | 1.2207 | 1.2207 | 0.0 | 85.73 Neigh | 0.032874 | 0.032874 | 0.032874 | 0.0 | 2.31 Comm | 0.034079 | 0.034079 | 0.034079 | 0.0 | 2.39 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.02 Modify | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 0.08 Other | | 0.1348 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945521 -384.86063 -384.86063 -72.989792 -114.72434 91.483909 -195.72895 -384.86063 0 945600 -384.86122 -384.86122 1.827847 1.691331 1.5748656 2.2173446 -384.86122 0 945700 -384.86124 -384.86124 -0.43456423 0.61872962 -0.80207805 -1.1203443 -384.86124 0 945800 -384.86124 -384.86124 -0.17245151 -0.19590755 -0.52879504 0.20734806 -384.86124 0 945900 -384.86124 -384.86124 0.00039712382 0.0015731988 0.0019442581 -0.0023260855 -384.86124 0 946000 -384.86124 -384.86124 6.2473913e-06 0.00029032052 0.00026206522 -0.00053364357 -384.86124 0 946100 -384.86124 -384.86124 4.6260381e-07 7.1170846e-06 -3.8808311e-06 -1.8484421e-06 -384.86124 0 946200 -384.86124 -384.86124 -1.497797e-08 -2.4932966e-08 -2.3500361e-08 3.4994158e-09 -384.86124 0 946300 -384.86124 -384.86124 -3.6827105e-10 -5.5928414e-09 -4.4083144e-09 8.8963426e-09 -384.86124 0 946397 -384.86124 -384.86124 -9.2100692e-10 -8.3536947e-10 -4.9759325e-10 -1.430058e-09 -384.86124 0 Loop time of 1.06064 on 1 procs for 876 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.860632512 -384.861236989 -384.861236989 Force two-norm initial, final = 0.301415 2.23314e-12 Force max component initial, final = 0.235391 1.72003e-12 Final line search alpha, max atom move = 1 1.72003e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92011 | 0.92011 | 0.92011 | 0.0 | 86.75 Neigh | 0.029469 | 0.029469 | 0.029469 | 0.0 | 2.78 Comm | 0.027194 | 0.027194 | 0.027194 | 0.0 | 2.56 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.09 Other | | 0.08276 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946397 -384.86862 -384.86862 -23.519177 -129.37102 120.57894 -61.765452 -384.86862 0 946400 -384.86866 -384.86866 -1.7312729 23.166359 -3.9456522 -24.414526 -384.86866 0 946500 -384.86873 -384.86873 -0.55049794 -3.8298633 5.9841071 -3.8057376 -384.86873 0 946600 -384.86873 -384.86873 0.60958486 0.5025266 0.89035701 0.43587096 -384.86873 0 946700 -384.86873 -384.86873 -0.12978413 -0.0583467 -0.60553965 0.27453395 -384.86873 0 946800 -384.86873 -384.86873 -0.015643359 -0.23296902 -0.15243489 0.33847383 -384.86873 0 946900 -384.86873 -384.86873 0.0030980768 0.0060973552 0.0022859461 0.000910929 -384.86873 0 947000 -384.86873 -384.86873 -8.2439099e-05 0.0011583614 -0.0021597059 0.00075402725 -384.86873 0 947023 -384.86873 -384.86873 -0.00016841656 -0.00014633244 -0.00017270471 -0.00018621252 -384.86873 0 Loop time of 0.750846 on 1 procs for 626 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.868622059 -384.868733031 -384.868733031 Force two-norm initial, final = 0.226522 3.58276e-07 Force max component initial, final = 0.155571 2.23931e-07 Final line search alpha, max atom move = 1 2.23931e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63493 | 0.63493 | 0.63493 | 0.0 | 84.56 Neigh | 0.0086999 | 0.0086999 | 0.0086999 | 0.0 | 1.16 Comm | 0.017878 | 0.017878 | 0.017878 | 0.0 | 2.38 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.09 Other | | 0.08854 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947023 -384.86202 -384.86202 19.540832 -140.29686 141.31479 57.604566 -384.86202 0 947100 -384.86213 -384.86213 -1.0386333 -0.44167062 -1.540429 -1.1338003 -384.86213 0 947200 -384.86213 -384.86213 -0.65363858 -0.79546574 -0.38117987 -0.78427014 -384.86213 0 947300 -384.86213 -384.86213 -0.79027994 -1.6115192 -0.25918091 -0.50013972 -384.86213 0 947400 -384.86213 -384.86213 -0.45102312 -1.2627752 -0.55538495 0.46509081 -384.86213 0 947500 -384.86213 -384.86213 -0.096749717 0.026283918 -0.20099317 -0.1155399 -384.86213 0 947600 -384.86213 -384.86213 -0.051391544 -0.20987716 -0.034342034 0.090044563 -384.86213 0 947700 -384.86213 -384.86213 -0.10075901 -0.015777363 -0.04149114 -0.24500854 -384.86213 0 947800 -384.86213 -384.86213 -0.049904903 0.09599326 -0.13536178 -0.11034619 -384.86213 0 947850 -384.86213 -384.86213 0.03600815 0.035625856 0.036414384 0.035984211 -384.86213 0 Loop time of 1.16745 on 1 procs for 827 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.862019897 -384.862128203 -384.862128203 Force two-norm initial, final = 0.250224 7.52148e-05 Force max component initial, final = 0.169928 4.37773e-05 Final line search alpha, max atom move = 1 4.37773e-05 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0413 | 1.0413 | 1.0413 | 0.0 | 89.19 Neigh | 0.0075696 | 0.0075696 | 0.0075696 | 0.0 | 0.65 Comm | 0.042633 | 0.042633 | 0.042633 | 0.0 | 3.65 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.08 Other | | 0.07484 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 947850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947850 -384.84417 -384.84417 54.638628 -140.53243 153.99442 150.4539 -384.84417 0 947900 -384.84453 -384.84453 -2.939932 -3.3485744 -3.0130591 -2.4581625 -384.84453 0 948000 -384.84454 -384.84454 -0.39442928 -0.26745689 -0.95645088 0.040619946 -384.84454 0 948100 -384.84454 -384.84454 -0.35804252 -0.95375797 0.42851095 -0.54888055 -384.84454 0 948200 -384.84454 -384.84454 -0.15747932 -0.37943262 0.12226783 -0.21527316 -384.84454 0 948247 -384.84454 -384.84454 0.010934191 -0.0011025679 0.015543828 0.018361313 -384.84454 0 Loop time of 0.414423 on 1 procs for 397 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 = -384.844168348 -384.844544637 -384.844544637 Force two-norm initial, final = 0.313302 4.58594e-05 Force max component initial, final = 0.18518 2.20778e-05 Final line search alpha, max atom move = 1 2.20778e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33098 | 0.33098 | 0.33098 | 0.0 | 79.87 Neigh | 0.039765 | 0.039765 | 0.039765 | 0.0 | 9.60 Comm | 0.011665 | 0.011665 | 0.011665 | 0.0 | 2.81 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.10 Other | | 0.03151 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948247 -384.8196 -384.8196 77.197383 -131.83772 153.26456 210.16531 -384.8196 0 948300 -384.82024 -384.82024 4.1047735 -0.67630127 8.8002288 4.1903928 -384.82024 0 948400 -384.82025 -384.82025 -0.13937087 -0.67498333 -0.28298608 0.5398568 -384.82025 0 948500 -384.82025 -384.82025 -0.082403493 -0.11350549 0.010899856 -0.14460485 -384.82025 0 948600 -384.82025 -384.82025 0.0075141686 -0.2000509 0.02495411 0.1976393 -384.82025 0 948611 -384.82025 -384.82025 0.068552768 0.054021052 0.03948116 0.11215609 -384.82025 0 Loop time of 0.390244 on 1 procs for 364 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 = -384.819600019 -384.820253135 -384.820253135 Force two-norm initial, final = 0.357504 0.000159844 Force max component initial, final = 0.252744 0.000134864 Final line search alpha, max atom move = 1 0.000134864 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32405 | 0.32405 | 0.32405 | 0.0 | 83.04 Neigh | 0.022277 | 0.022277 | 0.022277 | 0.0 | 5.71 Comm | 0.011492 | 0.011492 | 0.011492 | 0.0 | 2.94 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.10 Other | | 0.03198 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948611 -384.79355 -384.79355 83.192914 -119.02028 136.53942 232.05961 -384.79355 0 948626 -384.79418 -384.79418 41.807559 24.64651 60.916912 39.859255 -384.79418 0 Loop time of 0.034903 on 1 procs for 15 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.793547344 -384.794183435 -384.794183435 Force two-norm initial, final = 0.362151 0.0933972 Force max component initial, final = 0.279104 0.0732634 Final line search alpha, max atom move = 1.34262e-06 9.83651e-08 Iterations, force evaluations = 15 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026622 | 0.026622 | 0.026622 | 0.0 | 76.27 Neigh | 0.0045974 | 0.0045974 | 0.0045974 | 0.0 | 13.17 Comm | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.09 Other | | 0.002501 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 948626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948626 -384.7679 -384.7679 124.81248 -76.929775 184.02289 267.34433 -384.7679 0 948642 -384.7687 -384.7687 21.46744 21.365292 22.403126 20.633903 -384.7687 0 Loop time of 0.0387032 on 1 procs for 16 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.767904223 -384.768698095 -384.768698095 Force two-norm initial, final = 0.408463 0.0515299 Force max component initial, final = 0.321561 0.0269457 Final line search alpha, max atom move = 3.18857e-06 8.59183e-08 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028045 | 0.028045 | 0.028045 | 0.0 | 72.46 Neigh | 0.0065978 | 0.0065978 | 0.0065978 | 0.0 | 17.05 Comm | 0.0013123 | 0.0013123 | 0.0013123 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.13 Other | | 0.002699 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 948642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948642 -384.74584 -384.74584 94.427345 -59.278023 122.98478 219.57527 -384.74584 0 948700 -384.74722 -384.74722 70.601961 28.682554 105.71645 77.406884 -384.74722 0 948800 -384.74731 -384.74731 2.0300126 2.5117263 1.18116 2.3971514 -384.74731 0 948900 -384.74731 -384.74731 -0.38471738 -0.60854473 -0.26226206 -0.28334534 -384.74731 0 949000 -384.74731 -384.74731 -0.049000926 -0.0443942 -0.047851659 -0.054756918 -384.74731 0 949100 -384.74731 -384.74731 3.5441419e-05 0.00097772251 0.00056229371 -0.001433692 -384.74731 0 949200 -384.74731 -384.74731 8.1677483e-06 3.7791164e-06 1.9309991e-05 1.4141378e-06 -384.74731 0 949300 -384.74731 -384.74731 -1.1781513e-08 -3.777049e-08 -1.304755e-08 1.5473501e-08 -384.74731 0 949399 -384.74731 -384.74731 -3.432591e-09 -1.8168624e-09 -4.2782797e-09 -4.2026309e-09 -384.74731 0 Loop time of 0.830742 on 1 procs for 757 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.745844469 -384.74731037 -384.74731037 Force two-norm initial, final = 0.322631 8.95452e-12 Force max component initial, final = 0.264142 5.14696e-12 Final line search alpha, max atom move = 1 5.14696e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70527 | 0.70527 | 0.70527 | 0.0 | 84.90 Neigh | 0.030238 | 0.030238 | 0.030238 | 0.0 | 3.64 Comm | 0.021568 | 0.021568 | 0.021568 | 0.0 | 2.60 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.08 Other | | 0.07285 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19499 ave 19499 max 19499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19499 Ave neighs/atom = 168.095 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949399 -384.73034 -384.73034 55.368831 -52.99929 70.942208 148.16358 -384.73034 0 949400 -384.73036 -384.73036 -68.542864 -115.51574 -53.634915 -36.477935 -384.73036 0 949500 -384.73065 -384.73065 0.93824394 -0.75010468 4.522532 -0.95769551 -384.73065 0 949600 -384.73065 -384.73065 0.083856597 0.10560399 0.049335341 0.096630465 -384.73065 0 949700 -384.73065 -384.73065 0.010509709 -0.016809411 0.025725671 0.022612867 -384.73065 0 949800 -384.73065 -384.73065 3.3858652e-07 -3.507116e-07 -3.7484171e-06 5.1148882e-06 -384.73065 0 949900 -384.73065 -384.73065 -4.2844721e-09 -6.3708773e-09 8.2623697e-09 -1.4744909e-08 -384.73065 0 950000 -384.73065 -384.73065 2.410362e-08 1.9435278e-08 2.4758912e-08 2.8116669e-08 -384.73065 0 950012 -384.73065 -384.73065 2.7498397e-09 2.2420102e-09 2.6862313e-09 3.3212775e-09 -384.73065 0 Loop time of 0.70215 on 1 procs for 613 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.73034332 -384.73064615 -384.73064615 Force two-norm initial, final = 0.213148 9.76103e-12 Force max component initial, final = 0.17826 3.99568e-12 Final line search alpha, max atom move = 1 3.99568e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61097 | 0.61097 | 0.61097 | 0.0 | 87.01 Neigh | 0.013863 | 0.013863 | 0.013863 | 0.0 | 1.97 Comm | 0.016668 | 0.016668 | 0.016668 | 0.0 | 2.37 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.08 Other | | 0.05993 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 950012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950012 -384.72024 -384.72024 34.469964 -30.039082 42.578002 90.870971 -384.72024 0 950100 -384.72035 -384.72035 -1.5467569 -3.2388886 -0.68091132 -0.72047075 -384.72035 0 950200 -384.72035 -384.72035 -1.1446564 -1.6538561 -1.4688135 -0.3112996 -384.72035 0 950300 -384.72036 -384.72036 -0.88424914 -0.46904923 -1.4188568 -0.76484138 -384.72036 0 950400 -384.72036 -384.72036 -0.1710773 -0.39896924 -0.22661424 0.11235158 -384.72036 0 950500 -384.72036 -384.72036 -0.39493231 -0.48366529 -0.57497231 -0.12615935 -384.72036 0 950600 -384.72036 -384.72036 -0.022173563 -0.064434692 0.042113366 -0.044199362 -384.72036 0 950700 -384.72036 -384.72036 -0.053618288 -0.015449573 -0.090975998 -0.054429295 -384.72036 0 950800 -384.72036 -384.72036 6.9795387e-05 0.00010970375 -9.7979878e-05 0.00019766228 -384.72036 0 950900 -384.72036 -384.72036 1.681544e-06 -8.4666608e-06 -5.1755934e-06 1.8686886e-05 -384.72036 0 950972 -384.72036 -384.72036 -6.9547349e-09 -2.6988775e-07 2.6413089e-07 -1.5107349e-08 -384.72036 0 Loop time of 0.982988 on 1 procs for 960 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.720238778 -384.720356114 -384.720356114 Force two-norm initial, final = 0.129496 4.57872e-10 Force max component initial, final = 0.109339 3.24775e-10 Final line search alpha, max atom move = 1 3.24775e-10 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85611 | 0.85611 | 0.85611 | 0.0 | 87.09 Neigh | 0.012681 | 0.012681 | 0.012681 | 0.0 | 1.29 Comm | 0.02722 | 0.02722 | 0.02722 | 0.0 | 2.77 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.10 Other | | 0.08583 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950972 -384.71744 -384.71744 9.7713786 -9.4747124 12.531867 26.256982 -384.71744 0 951000 -384.71746 -384.71746 0.81951677 1.6006381 0.47704769 0.38086454 -384.71746 0 951100 -384.71746 -384.71746 -0.42211483 -0.34309339 -0.17754081 -0.7457103 -384.71746 0 951200 -384.71746 -384.71746 -0.084140988 -0.080089705 -0.16566901 -0.0066642535 -384.71746 0 951300 -384.71746 -384.71746 -0.16151962 0.046254749 -0.095253997 -0.4355596 -384.71746 0 951342 -384.71746 -384.71746 0.0033105732 -0.0016374823 0.0058785846 0.0056906172 -384.71746 0 Loop time of 0.369923 on 1 procs for 370 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.717442566 -384.717456852 -384.717456852 Force two-norm initial, final = 0.0382733 3.31978e-05 Force max component initial, final = 0.0315949 7.07371e-06 Final line search alpha, max atom move = 1 7.07371e-06 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32294 | 0.32294 | 0.32294 | 0.0 | 87.30 Neigh | 0.0041909 | 0.0041909 | 0.0041909 | 0.0 | 1.13 Comm | 0.010276 | 0.010276 | 0.010276 | 0.0 | 2.78 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.09 Other | | 0.03209 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 951342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951342 -384.72157 -384.72157 -13.186697 13.201571 -15.971809 -36.789853 -384.72157 0 951400 -384.72159 -384.72159 1.1696128 -0.07384687 1.2894062 2.2932792 -384.72159 0 951500 -384.72159 -384.72159 -0.88105002 -0.9762047 -0.76798932 -0.89895604 -384.72159 0 951600 -384.72159 -384.72159 0.007375999 -0.21147509 -0.28491412 0.51851721 -384.72159 0 951700 -384.72159 -384.72159 -0.11551806 0.18711605 -0.44603071 -0.087639538 -384.72159 0 951800 -384.72159 -384.72159 0.03242674 -0.016058158 0.086320573 0.027017806 -384.72159 0 951900 -384.72159 -384.72159 3.368681e-05 -2.5104076e-05 0.00074753339 -0.00062136888 -384.72159 0 952000 -384.72159 -384.72159 -6.446969e-07 -2.5122337e-06 -2.7293196e-08 6.0543623e-07 -384.72159 0 952100 -384.72159 -384.72159 -1.1569644e-06 -1.9835084e-06 -2.8960957e-07 -1.1977751e-06 -384.72159 0 952106 -384.72159 -384.72159 -1.6006873e-06 -1.8811746e-06 -1.8858713e-06 -1.0350161e-06 -384.72159 0 Loop time of 1.1201 on 1 procs for 764 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.721569228 -384.721591926 -384.721591926 Force two-norm initial, final = 0.0524177 3.4425e-09 Force max component initial, final = 0.0442697 2.26927e-09 Final line search alpha, max atom move = 1 2.26927e-09 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98891 | 0.98891 | 0.98891 | 0.0 | 88.29 Neigh | 0.0065076 | 0.0065076 | 0.0065076 | 0.0 | 0.58 Comm | 0.038164 | 0.038164 | 0.038164 | 0.0 | 3.41 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.07 Other | | 0.08554 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952106 -384.73258 -384.73258 -35.750666 34.357928 -44.52712 -97.082805 -384.73258 0 952200 -384.73272 -384.73272 -0.53598995 -0.47189237 -0.52062401 -0.61545348 -384.73272 0 952300 -384.73272 -384.73272 -0.040686178 -0.022629772 -0.036106987 -0.063321775 -384.73272 0 952400 -384.73272 -384.73272 2.7070351e-05 -1.8271526e-05 0.00071544216 -0.00061595958 -384.73272 0 952481 -384.73272 -384.73272 -2.8639201e-06 1.5278167e-05 4.5713565e-05 -6.9583492e-05 -384.73272 0 Loop time of 0.398523 on 1 procs for 375 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 = -384.732582672 -384.732718705 -384.732718705 Force two-norm initial, final = 0.138634 1.03345e-07 Force max component initial, final = 0.116819 8.37326e-08 Final line search alpha, max atom move = 1 8.37326e-08 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33902 | 0.33902 | 0.33902 | 0.0 | 85.07 Neigh | 0.013079 | 0.013079 | 0.013079 | 0.0 | 3.28 Comm | 0.011475 | 0.011475 | 0.011475 | 0.0 | 2.88 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.09 Other | | 0.03452 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952481 -384.74973 -384.74973 -55.129202 55.894379 -71.13237 -150.14961 -384.74973 0 952500 -384.75 -384.75 10.67151 1.9795293 2.7398782 27.295123 -384.75 0 952600 -384.75005 -384.75005 0.85479602 -2.9222289 4.0571424 1.4294746 -384.75005 0 952700 -384.75006 -384.75006 0.097121481 -0.059525974 0.20811034 0.14278008 -384.75006 0 952800 -384.75006 -384.75006 0.017712072 -0.28336907 0.22860916 0.10789613 -384.75006 0 952900 -384.75006 -384.75006 0.00024324502 -0.00085672316 0.002348017 -0.00076155878 -384.75006 0 953000 -384.75006 -384.75006 0.00022076542 0.00015272734 0.00020852498 0.00030104395 -384.75006 0 953100 -384.75006 -384.75006 1.1162848e-06 -2.3390792e-06 1.9996751e-06 3.6882585e-06 -384.75006 0 953198 -384.75006 -384.75006 -2.959535e-09 -2.0285003e-09 -1.4483198e-08 7.6330936e-09 -384.75006 0 Loop time of 0.855716 on 1 procs for 717 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.749731449 -384.750056045 -384.750056045 Force two-norm initial, final = 0.216428 2.16719e-11 Force max component initial, final = 0.180663 1.74259e-11 Final line search alpha, max atom move = 1 1.74259e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73524 | 0.73524 | 0.73524 | 0.0 | 85.92 Neigh | 0.027701 | 0.027701 | 0.027701 | 0.0 | 3.24 Comm | 0.022749 | 0.022749 | 0.022749 | 0.0 | 2.66 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.09 Other | | 0.06912 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953198 -384.7717 -384.7717 -69.420753 77.9018 -94.710838 -191.45322 -384.7717 0 953200 -384.77174 -384.77174 -20.366378 -27.19075 -34.217665 0.30927936 -384.77174 0 953300 -384.77223 -384.77223 0.92791458 0.92092464 0.86255671 1.0002624 -384.77223 0 953400 -384.77223 -384.77223 0.012124483 0.4162766 0.62331453 -1.0032177 -384.77223 0 953500 -384.77223 -384.77223 0.19225141 0.14794914 0.33214722 0.096657867 -384.77223 0 953600 -384.77223 -384.77223 4.8096259e-05 -0.0018268172 -0.0017731451 0.0037442511 -384.77223 0 953700 -384.77223 -384.77223 -4.6180806e-09 1.779658e-07 -1.0543709e-07 -8.6382951e-08 -384.77223 0 953736 -384.77223 -384.77223 -1.6472468e-09 7.9220807e-11 3.6476442e-09 -8.6686053e-09 -384.77223 0 Loop time of 0.57826 on 1 procs for 538 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.771696642 -384.772231415 -384.772231415 Force two-norm initial, final = 0.280488 2.53895e-11 Force max component initial, final = 0.230341 1.04304e-11 Final line search alpha, max atom move = 1 1.04304e-11 Iterations, force evaluations = 538 1075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49157 | 0.49157 | 0.49157 | 0.0 | 85.01 Neigh | 0.01895 | 0.01895 | 0.01895 | 0.0 | 3.28 Comm | 0.016536 | 0.016536 | 0.016536 | 0.0 | 2.86 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.10 Other | | 0.05048 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 39 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953736 -384.7967 -384.7967 -77.498471 98.039471 -114.40375 -216.13113 -384.7967 0 953800 -384.79738 -384.79738 -2.32463 -9.4585054 13.731076 -11.246461 -384.79738 0 953900 -384.7974 -384.7974 -1.1547159 -0.93860296 -1.8923695 -0.63317518 -384.7974 0 953981 -384.7974 -384.7974 0.042081402 0.041463895 0.04732416 0.037456152 -384.7974 0 Loop time of 0.291151 on 1 procs for 245 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 = -384.79670397 -384.797398118 -384.797398118 Force two-norm initial, final = 0.324667 9.96203e-05 Force max component initial, final = 0.260004 5.69306e-05 Final line search alpha, max atom move = 1 5.69306e-05 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23225 | 0.23225 | 0.23225 | 0.0 | 79.77 Neigh | 0.025397 | 0.025397 | 0.025397 | 0.0 | 8.72 Comm | 0.0090165 | 0.0090165 | 0.0090165 | 0.0 | 3.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.09 Other | | 0.02418 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953981 -384.82208 -384.82208 -76.78702 117.4479 -131.03005 -216.77891 -384.82208 0 954000 -384.8227 -384.8227 49.830412 -2.8807082 62.126422 90.245522 -384.8227 0 954100 -384.8228 -384.8228 -0.14168223 0.65298039 0.20180776 -1.2798348 -384.8228 0 954200 -384.8228 -384.8228 -0.48065701 -0.42517433 -0.4697697 -0.54702701 -384.8228 0 954300 -384.8228 -384.8228 0.22037447 0.18241168 0.26205861 0.21665313 -384.8228 0 954400 -384.8228 -384.8228 0.0016527519 0.0096454724 0.011765827 -0.016453044 -384.8228 0 954500 -384.8228 -384.8228 0.0011424819 0.0010580835 0.0011075364 0.0012618258 -384.8228 0 954600 -384.8228 -384.8228 -6.9997402e-06 -6.3054209e-06 -2.3065424e-05 8.3716244e-06 -384.8228 0 954683 -384.8228 -384.8228 -2.5316007e-07 -1.7593964e-07 -2.4427208e-07 -3.3926849e-07 -384.8228 0 Loop time of 0.952616 on 1 procs for 702 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.822081217 -384.822804224 -384.822804224 Force two-norm initial, final = 0.343381 5.50773e-10 Force max component initial, final = 0.260753 4.08141e-10 Final line search alpha, max atom move = 1 4.08141e-10 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79951 | 0.79951 | 0.79951 | 0.0 | 83.93 Neigh | 0.027725 | 0.027725 | 0.027725 | 0.0 | 2.91 Comm | 0.022875 | 0.022875 | 0.022875 | 0.0 | 2.40 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.08 Other | | 0.1016 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954683 -384.84523 -384.84523 -69.15629 129.59924 -145.26969 -191.79842 -384.84523 0 954700 -384.84573 -384.84573 12.12072 14.524762 10.189017 11.648381 -384.84573 0 954800 -384.8458 -384.8458 -6.9061803 -6.0683394 -9.518648 -5.1315536 -384.8458 0 954900 -384.8458 -384.8458 1.6721601 0.54009022 3.4581144 1.0182756 -384.8458 0 955000 -384.84581 -384.84581 -1.3798373 -2.7306945 -1.3786703 -0.030147067 -384.84581 0 955100 -384.84582 -384.84582 0.052548516 -0.063659949 0.47434266 -0.25303716 -384.84582 0 955200 -384.84582 -384.84582 0.026384146 -0.13766612 -0.12897982 0.34579838 -384.84582 0 955265 -384.84582 -384.84582 -0.079920516 -0.092659926 -0.088266574 -0.058835047 -384.84582 0 Loop time of 0.607588 on 1 procs for 582 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 = -384.84522752 -384.845818325 -384.845818325 Force two-norm initial, final = 0.334846 0.000178171 Force max component initial, final = 0.23068 0.000111398 Final line search alpha, max atom move = 1 0.000111398 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52091 | 0.52091 | 0.52091 | 0.0 | 85.73 Neigh | 0.017283 | 0.017283 | 0.017283 | 0.0 | 2.84 Comm | 0.0171 | 0.0171 | 0.0171 | 0.0 | 2.81 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.11 Other | | 0.05152 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955265 -384.86187 -384.86187 -49.018908 135.49307 -147.51183 -135.03797 -384.86187 0 955300 -384.86217 -384.86217 -5.2938531 -12.054104 -4.9130732 1.0856179 -384.86217 0 955400 -384.86219 -384.86219 0.26588268 0.2292776 0.16182143 0.40654901 -384.86219 0 955500 -384.86219 -384.86219 0.01105408 -0.084851117 0.11009578 0.007917576 -384.86219 0 955600 -384.86219 -384.86219 0.024948473 -0.010339689 0.038093886 0.047091222 -384.86219 0 955700 -384.86219 -384.86219 3.4371338e-05 0.0074264786 -0.0052338932 -0.0020894713 -384.86219 0 955797 -384.86219 -384.86219 8.2901084e-06 -0.0030853327 -0.00053006767 0.0036402707 -384.86219 0 Loop time of 0.622044 on 1 procs for 532 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.861865384 -384.862190089 -384.862190089 Force two-norm initial, final = 0.294047 5.8236e-06 Force max component initial, final = 0.177398 4.37814e-06 Final line search alpha, max atom move = 1 4.37814e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49753 | 0.49753 | 0.49753 | 0.0 | 79.98 Neigh | 0.054218 | 0.054218 | 0.054218 | 0.0 | 8.72 Comm | 0.017187 | 0.017187 | 0.017187 | 0.0 | 2.76 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.09 Other | | 0.05243 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955797 -384.86694 -384.86694 -13.614591 137.24826 -136.98786 -41.104172 -384.86694 0 955800 -384.86699 -384.86699 -3.5297931 -10.818064 7.8336529 -7.6049686 -384.86699 0 955900 -384.86737 -384.86737 -0.050838926 -0.080960867 -0.029072757 -0.042483154 -384.86737 0 956000 -384.86737 -384.86737 -0.49386414 -0.28795432 0.023972881 -1.217611 -384.86737 0 956100 -384.86737 -384.86737 -0.22710428 -0.31689199 -0.23416728 -0.13025355 -384.86737 0 956200 -384.86737 -384.86737 -0.0061234087 0.012047523 -0.010036584 -0.020381166 -384.86737 0 956300 -384.86737 -384.86737 -0.00081890255 -0.0025837236 -0.0002766288 0.00040364479 -384.86737 0 956400 -384.86737 -384.86737 0.00010864249 0.00013218072 8.42929e-05 0.00010945386 -384.86737 0 956500 -384.86737 -384.86737 3.3788357e-09 3.4221187e-08 5.9979163e-08 -8.4063843e-08 -384.86737 0 956595 -384.86737 -384.86737 1.9547951e-09 1.9674213e-09 2.7245314e-09 1.1724327e-09 -384.86737 0 Loop time of 1.04924 on 1 procs for 798 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.866942015 -384.867369109 -384.867369109 Force two-norm initial, final = 0.238992 5.50873e-12 Force max component initial, final = 0.165044 3.27708e-12 Final line search alpha, max atom move = 1 3.27708e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93301 | 0.93301 | 0.93301 | 0.0 | 88.92 Neigh | 0.0061002 | 0.0061002 | 0.0061002 | 0.0 | 0.58 Comm | 0.022958 | 0.022958 | 0.022958 | 0.0 | 2.19 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.08 Other | | 0.08616 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 956595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956595 -384.8576 -384.8576 30.507657 127.23713 -117.54806 81.833908 -384.8576 0 956600 -384.8577 -384.8577 -105.74776 -167.7445 -92.3125 -57.186282 -384.8577 0 956700 -384.85774 -384.85774 2.2364019 4.3018379 2.0208746 0.3864932 -384.85774 0 956800 -384.85774 -384.85774 0.64190577 0.75725278 1.0110195 0.15744499 -384.85774 0 956900 -384.85775 -384.85775 0.69758428 1.4564286 0.51526342 0.1210608 -384.85775 0 957000 -384.85775 -384.85775 -0.16414473 0.23683478 -0.86681804 0.13754906 -384.85775 0 957100 -384.85775 -384.85775 -0.16262294 0.15607794 -0.33699183 -0.30695494 -384.85775 0 957200 -384.85775 -384.85775 0.16300796 0.089889649 0.3916063 0.0075279317 -384.85775 0 957300 -384.85775 -384.85775 -0.57353304 -0.5794552 -0.62925849 -0.51188542 -384.85775 0 957400 -384.85775 -384.85775 -0.062682543 -0.075726757 -0.05373646 -0.058584412 -384.85775 0 957500 -384.85775 -384.85775 0.00022601182 -1.592068e-05 0.00013024315 0.00056371299 -384.85775 0 957531 -384.85775 -384.85775 0.00059900747 0.00078604981 0.00051623318 0.00049473941 -384.85775 0 Loop time of 1.24169 on 1 procs for 936 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.857599937 -384.857746216 -384.857746216 Force two-norm initial, final = 0.232306 1.30005e-06 Force max component initial, final = 0.153002 9.45062e-07 Final line search alpha, max atom move = 1 9.45062e-07 Iterations, force evaluations = 936 1871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0829 | 1.0829 | 1.0829 | 0.0 | 87.21 Neigh | 0.011796 | 0.011796 | 0.011796 | 0.0 | 0.95 Comm | 0.042907 | 0.042907 | 0.042907 | 0.0 | 3.46 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.08 Other | | 0.1029 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 957531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957531 -384.83163 -384.83163 79.918551 112.03328 -92.407471 220.12984 -384.83163 0 957600 -384.83235 -384.83235 -2.735645 -8.693091 1.0176313 -0.53147517 -384.83235 0 957700 -384.83235 -384.83235 1.8960035 3.8873174 1.536652 0.26404111 -384.83235 0 957800 -384.83236 -384.83236 0.77363326 0.63335877 0.70815866 0.97938233 -384.83236 0 957900 -384.83236 -384.83236 0.015786513 -0.072216165 -0.010011905 0.12958761 -384.83236 0 958000 -384.83236 -384.83236 0.068599725 0.039670037 -0.19416439 0.36029353 -384.83236 0 958100 -384.83236 -384.83236 -0.09649768 -0.096467814 -0.065045791 -0.12797944 -384.83236 0 958200 -384.83236 -384.83236 -0.028050902 -0.017031809 -0.011224994 -0.055895902 -384.83236 0 958300 -384.83236 -384.83236 2.847802e-05 0.00011078931 6.629095e-06 -3.1984343e-05 -384.83236 0 958365 -384.83236 -384.83236 4.3626706e-08 -2.48529e-07 2.6487508e-07 1.1453403e-07 -384.83236 0 Loop time of 1.01348 on 1 procs for 834 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.831631799 -384.832357001 -384.832357001 Force two-norm initial, final = 0.325882 5.07234e-10 Force max component initial, final = 0.264715 3.18629e-10 Final line search alpha, max atom move = 1 3.18629e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81825 | 0.81825 | 0.81825 | 0.0 | 80.74 Neigh | 0.087341 | 0.087341 | 0.087341 | 0.0 | 8.62 Comm | 0.026065 | 0.026065 | 0.026065 | 0.0 | 2.57 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.09 Other | | 0.08074 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958365 -384.79036 -384.79036 128.68995 87.210128 -61.399592 360.2593 -384.79036 0 958400 -384.79202 -384.79202 11.921707 -44.774884 23.679928 56.860077 -384.79202 0 958500 -384.79215 -384.79215 8.0138803 6.9112679 8.4494507 8.6809223 -384.79215 0 958600 -384.79215 -384.79215 -0.8777448 -1.7326397 -2.2828849 1.3822902 -384.79215 0 958700 -384.79215 -384.79215 -0.086213216 -0.0954871 -0.23868884 0.075536295 -384.79215 0 958800 -384.79215 -384.79215 -0.001938458 -0.0036768859 0.012755137 -0.014893626 -384.79215 0 958900 -384.79215 -384.79215 2.433731e-05 0.0003311269 -6.1911151e-05 -0.00019620382 -384.79215 0 959000 -384.79215 -384.79215 -2.2391395e-06 2.5267059e-05 -1.2619185e-05 -1.9365293e-05 -384.79215 0 959100 -384.79215 -384.79215 -2.1545275e-08 -3.4814221e-08 -2.176598e-08 -8.0556222e-09 -384.79215 0 959142 -384.79215 -384.79215 -7.9872329e-09 -1.464673e-08 -1.6424152e-08 7.1091835e-09 -384.79215 0 Loop time of 1.05623 on 1 procs for 777 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790364595 -384.792154944 -384.792154944 Force two-norm initial, final = 0.4675 5.1233e-11 Force max component initial, final = 0.433274 1.97597e-11 Final line search alpha, max atom move = 1 1.97597e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91928 | 0.91928 | 0.91928 | 0.0 | 87.03 Neigh | 0.038728 | 0.038728 | 0.038728 | 0.0 | 3.67 Comm | 0.02497 | 0.02497 | 0.02497 | 0.0 | 2.36 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.08 Other | | 0.07226 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 89 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959142 -384.73782 -384.73782 167.61627 55.312123 -30.083014 477.61971 -384.73782 0 959200 -384.74077 -384.74077 4.5006019 4.1782319 4.6537868 4.6697869 -384.74077 0 959300 -384.74084 -384.74084 -2.5287327 -1.895638 -3.6645545 -2.0260055 -384.74084 0 959400 -384.74085 -384.74085 0.18003883 -0.15549378 0.31685692 0.37875335 -384.74085 0 959500 -384.74085 -384.74085 -0.026915983 -0.17120622 -0.15455718 0.24501544 -384.74085 0 959600 -384.74085 -384.74085 -0.0026913481 -0.0029470073 -0.0027324873 -0.0023945497 -384.74085 0 959700 -384.74085 -384.74085 -7.3679412e-05 -0.00010330574 -3.7356787e-05 -8.037571e-05 -384.74085 0 959783 -384.74085 -384.74085 6.391998e-09 6.2620342e-08 2.8021713e-08 -7.1466062e-08 -384.74085 0 Loop time of 1.01946 on 1 procs for 641 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.737822472 -384.740845694 -384.740845694 Force two-norm initial, final = 0.600374 1.39346e-10 Force max component initial, final = 0.574522 8.59452e-11 Final line search alpha, max atom move = 1 8.59452e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83314 | 0.83314 | 0.83314 | 0.0 | 81.72 Neigh | 0.096416 | 0.096416 | 0.096416 | 0.0 | 9.46 Comm | 0.02206 | 0.02206 | 0.02206 | 0.0 | 2.16 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.07 Other | | 0.06696 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 63 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959783 -384.67818 -384.67818 196.48138 30.584012 -2.5813083 561.44143 -384.67818 0 959800 -384.6817 -384.6817 -21.722405 -102.10279 112.94127 -76.00569 -384.6817 0 959900 -384.68221 -384.68221 -19.269316 -10.129889 -17.75027 -29.92779 -384.68221 0 960000 -384.68222 -384.68222 0.80620337 1.7113946 -0.021764179 0.72897967 -384.68222 0 960100 -384.68222 -384.68222 0.98265111 1.7905165 1.6368242 -0.47938747 -384.68222 0 960200 -384.68222 -384.68222 -0.23485485 0.21562812 0.018760353 -0.93895301 -384.68222 0 960300 -384.68222 -384.68222 -0.41544355 -0.29902992 -0.59136089 -0.35593983 -384.68222 0 960400 -384.68222 -384.68222 -0.085066122 -0.12005616 -0.042798455 -0.092343747 -384.68222 0 960500 -384.68222 -384.68222 0.010290199 0.048352563 0.042415483 -0.059897449 -384.68222 0 960600 -384.68222 -384.68222 -0.00063941762 -0.00058299734 -0.00065100261 -0.00068425291 -384.68222 0 960700 -384.68222 -384.68222 2.7872056e-06 -0.00010235987 -9.7657513e-05 0.000208379 -384.68222 0 960800 -384.68222 -384.68222 2.8733853e-06 3.276256e-06 2.8606069e-06 2.4832931e-06 -384.68222 0 960834 -384.68222 -384.68222 1.2471804e-06 1.1288115e-06 1.2448991e-06 1.3678306e-06 -384.68222 0 Loop time of 1.42667 on 1 procs for 1051 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.678177041 -384.682223558 -384.682223558 Force two-norm initial, final = 0.700603 2.92984e-09 Force max component initial, final = 0.675511 1.64533e-09 Final line search alpha, max atom move = 1 1.64533e-09 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1993 | 1.1993 | 1.1993 | 0.0 | 84.07 Neigh | 0.052856 | 0.052856 | 0.052856 | 0.0 | 3.70 Comm | 0.035311 | 0.035311 | 0.035311 | 0.0 | 2.48 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.02 Modify | 0.0012572 | 0.0012572 | 0.0012572 | 0.0 | 0.09 Other | | 0.1377 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 67 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960834 -384.61631 -384.61631 210.73263 8.2946991 18.680863 605.22232 -384.61631 0 960900 -384.62078 -384.62078 5.355353 4.5520723 4.4370611 7.0769256 -384.62078 0 961000 -384.62089 -384.62089 0.090223084 0.54760957 0.072417264 -0.34935758 -384.62089 0 961100 -384.62089 -384.62089 0.28113991 -0.81840731 0.55454211 1.1072849 -384.62089 0 961200 -384.62089 -384.62089 0.00103871 -0.061488502 0.063516632 0.0010880003 -384.62089 0 961300 -384.62089 -384.62089 -0.0006369479 0.00016573696 -0.0020286134 -4.7967307e-05 -384.62089 0 961400 -384.62089 -384.62089 7.8289858e-05 9.4703343e-05 9.221428e-05 4.7951951e-05 -384.62089 0 961500 -384.62089 -384.62089 1.0833051e-07 2.9891797e-06 -2.9410177e-06 2.7682953e-07 -384.62089 0 961561 -384.62089 -384.62089 -2.4416229e-08 3.5780748e-07 1.470007e-08 -4.4575624e-07 -384.62089 0 Loop time of 0.970501 on 1 procs for 727 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.616307095 -384.620890263 -384.620890263 Force two-norm initial, final = 0.754079 7.36016e-10 Force max component initial, final = 0.7284 5.36353e-10 Final line search alpha, max atom move = 1 5.36353e-10 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79446 | 0.79446 | 0.79446 | 0.0 | 81.86 Neigh | 0.06787 | 0.06787 | 0.06787 | 0.0 | 6.99 Comm | 0.027034 | 0.027034 | 0.027034 | 0.0 | 2.79 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.09 Other | | 0.08008 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 87 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961561 -384.556 -384.556 212.09042 -8.1311738 33.001111 611.40133 -384.556 0 961600 -384.56032 -384.56032 7.0659929 16.14648 -12.973893 18.025391 -384.56032 0 961700 -384.56057 -384.56057 9.1470628 -3.6439632 3.784318 27.300834 -384.56057 0 961800 -384.56059 -384.56059 0.33411076 0.71210537 0.30671113 -0.016484223 -384.56059 0 961900 -384.56059 -384.56059 0.14407215 0.63305283 -0.15285029 -0.047986088 -384.56059 0 962000 -384.56059 -384.56059 0.011850785 0.011423478 0.012977655 0.011151222 -384.56059 0 962100 -384.56059 -384.56059 3.936099e-05 -0.0010561959 0.00073806488 0.00043621395 -384.56059 0 962200 -384.56059 -384.56059 5.6937243e-07 2.6957647e-06 1.0427934e-06 -2.0304409e-06 -384.56059 0 962300 -384.56059 -384.56059 -3.425989e-08 -2.8170423e-08 -7.0647794e-08 -3.9614535e-09 -384.56059 0 962354 -384.56059 -384.56059 6.9165132e-09 9.3427627e-09 7.8658873e-09 3.5408896e-09 -384.56059 0 Loop time of 1.03712 on 1 procs for 793 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.556004221 -384.560592016 -384.560592016 Force two-norm initial, final = 0.76198 2.425e-11 Force max component initial, final = 0.736079 1.12543e-11 Final line search alpha, max atom move = 1 1.12543e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85836 | 0.85836 | 0.85836 | 0.0 | 82.76 Neigh | 0.062146 | 0.062146 | 0.062146 | 0.0 | 5.99 Comm | 0.029901 | 0.029901 | 0.029901 | 0.0 | 2.88 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.09 Other | | 0.08565 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 126 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962354 -384.49993 -384.49993 202.98799 -18.544184 40.940723 586.56743 -384.49993 0 962400 -384.50387 -384.50387 -18.992832 -17.032761 -34.970887 -4.9748477 -384.50387 0 962500 -384.50409 -384.50409 -0.82171103 0.22769643 -2.8843529 0.19152339 -384.50409 0 962600 -384.50409 -384.50409 -1.1292874 -1.9537236 -1.4305252 -0.003613401 -384.50409 0 962700 -384.5041 -384.5041 -0.21987382 -0.27031813 -0.080612281 -0.30869104 -384.5041 0 962800 -384.5041 -384.5041 -0.20415486 -0.42104233 -0.18008076 -0.011341486 -384.5041 0 962900 -384.5041 -384.5041 0.0087675063 0.011234635 0.002376104 0.01269178 -384.5041 0 963000 -384.5041 -384.5041 1.0853866e-06 9.7143604e-06 -1.683639e-06 -4.7745617e-06 -384.5041 0 963100 -384.5041 -384.5041 1.3398001e-10 6.9207523e-07 -7.7630494e-07 8.4631649e-08 -384.5041 0 963172 -384.5041 -384.5041 -5.7514437e-09 -2.7386401e-09 -8.7026785e-09 -5.8130125e-09 -384.5041 0 Loop time of 1.09414 on 1 procs for 818 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.499927399 -384.504095506 -384.504095506 Force two-norm initial, final = 0.731549 1.32595e-11 Force max component initial, final = 0.706425 1.04843e-11 Final line search alpha, max atom move = 1 1.04843e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88624 | 0.88624 | 0.88624 | 0.0 | 81.00 Neigh | 0.033686 | 0.033686 | 0.033686 | 0.0 | 3.08 Comm | 0.036919 | 0.036919 | 0.036919 | 0.0 | 3.37 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.012858 | 0.012858 | 0.012858 | 0.0 | 1.18 Other | | 0.1243 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 60 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963172 -384.51567 -384.51567 -39.764082 -14.861335 10.440074 -114.87099 -384.51567 0 963200 -384.51583 -384.51583 -0.36457749 -1.206013 2.1135613 -2.0012808 -384.51583 0 963300 -384.51584 -384.51584 -0.11160009 0.13387277 -0.28696587 -0.18170718 -384.51584 0 963400 -384.51585 -384.51585 0.01806248 0.48088074 -0.37618822 -0.050505082 -384.51585 0 963500 -384.51585 -384.51585 0.47124812 0.2968265 0.44212571 0.67479215 -384.51585 0 963600 -384.51585 -384.51585 0.0018583344 0.0041923335 0.0097947979 -0.0084121283 -384.51585 0 963700 -384.51585 -384.51585 2.4996123e-05 2.0415179e-05 -0.00010605059 0.00016062378 -384.51585 0 963800 -384.51585 -384.51585 3.2042612e-06 4.8992511e-06 4.1988748e-06 5.146577e-07 -384.51585 0 963841 -384.51585 -384.51585 -4.1591503e-06 -8.1705422e-06 -2.6825543e-06 -1.6243544e-06 -384.51585 0 Loop time of 0.982324 on 1 procs for 669 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.51567068 -384.515845369 -384.515845369 Force two-norm initial, final = 0.144465 1.09709e-08 Force max component initial, final = 0.138391 9.84274e-09 Final line search alpha, max atom move = 1 9.84274e-09 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83889 | 0.83889 | 0.83889 | 0.0 | 85.40 Neigh | 0.028825 | 0.028825 | 0.028825 | 0.0 | 2.93 Comm | 0.033378 | 0.033378 | 0.033378 | 0.0 | 3.40 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.08 Other | | 0.0803 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963841 -384.46223 -384.46223 182.55538 -28.229587 45.878686 530.01704 -384.46223 0 963900 -384.4655 -384.4655 -29.96566 8.7297664 -64.859521 -33.767224 -384.4655 0 964000 -384.46562 -384.46562 0.029235098 6.3027924 -0.48390496 -5.7311821 -384.46562 0 964100 -384.46562 -384.46562 0.12575103 0.37025502 -0.27077878 0.27777686 -384.46562 0 964200 -384.46563 -384.46563 0.53741085 0.089816881 0.8810281 0.64138758 -384.46563 0 964300 -384.46563 -384.46563 -0.29742437 -0.33908371 -0.20580124 -0.34738817 -384.46563 0 964400 -384.46563 -384.46563 0.0085413736 -0.025532876 0.044187284 0.0069697125 -384.46563 0 964500 -384.46563 -384.46563 -0.0012030565 -0.0041404142 -0.00029697376 0.00082821852 -384.46563 0 964600 -384.46563 -384.46563 -9.7516646e-05 -9.2553664e-05 -9.8993059e-05 -0.00010100322 -384.46563 0 964609 -384.46563 -384.46563 3.293579e-07 -4.5358521e-05 -5.0255274e-05 9.6601869e-05 -384.46563 0 Loop time of 0.963463 on 1 procs for 768 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 = -384.462232452 -384.465625167 -384.465625167 Force two-norm initial, final = 0.662122 1.47755e-07 Force max component initial, final = 0.638494 1.16356e-07 Final line search alpha, max atom move = 1 1.16356e-07 Iterations, force evaluations = 768 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80032 | 0.80032 | 0.80032 | 0.0 | 83.07 Neigh | 0.047541 | 0.047541 | 0.047541 | 0.0 | 4.93 Comm | 0.028672 | 0.028672 | 0.028672 | 0.0 | 2.98 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.09 Other | | 0.08584 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 85 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964609 -384.41925 -384.41925 161.43487 -29.273345 44.236703 469.34124 -384.41925 0 964700 -384.42188 -384.42188 5.5950627 6.5852731 6.6275621 3.5723528 -384.42188 0 964800 -384.4219 -384.4219 0.43136447 -0.40431887 0.95225722 0.74615506 -384.4219 0 964900 -384.4219 -384.4219 0.0021406066 0.0005975581 0.0052972962 0.00052696544 -384.4219 0 965000 -384.4219 -384.4219 1.2555518e-06 -1.1180963e-05 -6.5432295e-05 8.0379913e-05 -384.4219 0 965069 -384.4219 -384.4219 -5.6224318e-08 -5.3215396e-08 -5.4200231e-08 -6.1257326e-08 -384.4219 0 Loop time of 0.771355 on 1 procs for 460 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.419246194 -384.421898582 -384.421898582 Force two-norm initial, final = 0.58673 1.20483e-10 Force max component initial, final = 0.565582 7.38099e-11 Final line search alpha, max atom move = 1 7.38099e-11 Iterations, force evaluations = 460 919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61553 | 0.61553 | 0.61553 | 0.0 | 79.80 Neigh | 0.054235 | 0.054235 | 0.054235 | 0.0 | 7.03 Comm | 0.017764 | 0.017764 | 0.017764 | 0.0 | 2.30 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.07 Other | | 0.08318 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965069 -384.38355 -384.38355 136.1322 -26.914228 39.477353 395.83347 -384.38355 0 965094 -384.38522 -384.38522 15.665012 94.696506 -34.276521 -13.424948 -384.38522 0 Loop time of 0.0717309 on 1 procs for 25 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.383551868 -384.385218408 -384.385218408 Force two-norm initial, final = 0.4952 0.123427 Force max component initial, final = 0.477142 0.114207 Final line search alpha, max atom move = 7.06455e-07 8.06819e-08 Iterations, force evaluations = 25 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048578 | 0.048578 | 0.048578 | 0.0 | 67.72 Neigh | 0.015034 | 0.015034 | 0.015034 | 0.0 | 20.96 Comm | 0.0026639 | 0.0026639 | 0.0026639 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.07 Other | | 0.005404 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19515 ave 19515 max 19515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19515 Ave neighs/atom = 168.233 Neighbor list builds = 26 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 : 965094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965094 -384.35451 -384.35451 126.13853 71.067429 -1.0751449 308.42329 -384.35451 0 965100 -384.35509 -384.35509 -170.61122 -247.71102 -163.10575 -101.01689 -384.35509 0 965200 -384.35608 -384.35608 2.3768796 2.3689985 2.3661953 2.3954452 -384.35608 0 965300 -384.3561 -384.3561 0.85810491 -0.26729189 2.9482564 -0.10664982 -384.3561 0 965400 -384.3561 -384.3561 0.12361576 0.098310015 0.010652613 0.26188464 -384.3561 0 965500 -384.3561 -384.3561 0.0027886144 0.024355913 0.018720769 -0.034710839 -384.3561 0 965600 -384.3561 -384.3561 -0.023284017 -0.0085864102 -0.023640043 -0.037625597 -384.3561 0 965700 -384.3561 -384.3561 2.4450267e-06 5.5984696e-05 -0.00021503228 0.00016638267 -384.3561 0 965782 -384.3561 -384.3561 -1.5774113e-06 -1.5748351e-05 -2.4353624e-05 3.5369742e-05 -384.3561 0 Loop time of 0.927996 on 1 procs for 688 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.354506435 -384.356096214 -384.356096214 Force two-norm initial, final = 0.393291 7.91419e-08 Force max component initial, final = 0.371862 4.26455e-08 Final line search alpha, max atom move = 1 4.26455e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75445 | 0.75445 | 0.75445 | 0.0 | 81.30 Neigh | 0.047263 | 0.047263 | 0.047263 | 0.0 | 5.09 Comm | 0.025757 | 0.025757 | 0.025757 | 0.0 | 2.78 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.13 Other | | 0.09915 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965782 -384.33427 -384.33427 79.927365 -20.507159 24.241816 236.04744 -384.33427 0 965800 -384.33485 -384.33485 4.4705259 -86.514701 58.37709 41.549189 -384.33485 0 965900 -384.33496 -384.33496 -5.7673673 -4.2575238 -5.8475307 -7.1970475 -384.33496 0 966000 -384.33496 -384.33496 0.12032622 0.097856037 0.06481074 0.19831189 -384.33496 0 966100 -384.33496 -384.33496 0.0028896593 0.0027974223 0.0027839495 0.0030876061 -384.33496 0 966200 -384.33496 -384.33496 1.1863274e-07 5.4830233e-08 1.5634377e-07 1.4472421e-07 -384.33496 0 966300 -384.33496 -384.33496 -3.4029147e-09 -1.5836745e-09 -4.2676509e-09 -4.3574188e-09 -384.33496 0 966312 -384.33496 -384.33496 -6.2261803e-09 -1.0869005e-08 -2.0077877e-09 -5.8017483e-09 -384.33496 0 Loop time of 0.796259 on 1 procs for 530 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.334270573 -384.334959458 -384.334959458 Force two-norm initial, final = 0.295715 1.56531e-11 Force max component initial, final = 0.284669 1.31108e-11 Final line search alpha, max atom move = 1 1.31108e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68523 | 0.68523 | 0.68523 | 0.0 | 86.06 Neigh | 0.02254 | 0.02254 | 0.02254 | 0.0 | 2.83 Comm | 0.019251 | 0.019251 | 0.019251 | 0.0 | 2.42 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.09 Other | | 0.06838 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966312 -384.32035 -384.32035 54.291145 -11.122811 17.136947 156.8593 -384.32035 0 966400 -384.32066 -384.32066 -0.45247689 0.90530708 -0.79211196 -1.4706258 -384.32066 0 966500 -384.32066 -384.32066 0.26321052 0.13962665 0.26322054 0.38678438 -384.32066 0 966600 -384.32066 -384.32066 0.044677877 0.070281727 0.19053832 -0.12678642 -384.32066 0 966700 -384.32066 -384.32066 0.019248017 -0.042215994 0.035476947 0.064483098 -384.32066 0 966800 -384.32066 -384.32066 0.23749204 0.16040859 0.26559301 0.28647452 -384.32066 0 966900 -384.32066 -384.32066 0.0014629778 -0.011656685 0.0061946692 0.0098509495 -384.32066 0 967000 -384.32066 -384.32066 0.0066444002 0.0044616113 0.0080459277 0.0074256617 -384.32066 0 967100 -384.32066 -384.32066 0.00026949846 0.00037075236 0.000301222 0.00013652102 -384.32066 0 967200 -384.32066 -384.32066 1.5347039e-08 3.446953e-07 -2.3300677e-07 -6.5647418e-08 -384.32066 0 967280 -384.32066 -384.32066 5.2672172e-10 3.2685359e-09 -9.7967568e-10 -7.0869507e-10 -384.32066 0 Loop time of 1.60085 on 1 procs for 968 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.320350977 -384.320658936 -384.320658936 Force two-norm initial, final = 0.196369 6.5431e-12 Force max component initial, final = 0.1892 3.94302e-12 Final line search alpha, max atom move = 1 3.94302e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3409 | 1.3409 | 1.3409 | 0.0 | 83.76 Neigh | 0.024722 | 0.024722 | 0.024722 | 0.0 | 1.54 Comm | 0.066514 | 0.066514 | 0.066514 | 0.0 | 4.15 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0011456 | 0.0011456 | 0.0011456 | 0.0 | 0.07 Other | | 0.1674 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967280 -384.3134 -384.3134 27.293477 -3.6968891 8.4860829 77.091237 -384.3134 0 967300 -384.31347 -384.31347 -3.7063575 -7.6842267 -6.2865978 2.851752 -384.31347 0 967400 -384.31348 -384.31348 -0.18749164 0.16569157 0.18842713 -0.91659362 -384.31348 0 967500 -384.31348 -384.31348 -0.010305919 -0.01067639 -0.0080809039 -0.012160463 -384.31348 0 967600 -384.31348 -384.31348 -1.2051721e-05 -6.3817445e-05 -7.7610132e-05 0.00010527241 -384.31348 0 967700 -384.31348 -384.31348 3.0998918e-10 2.1719809e-10 -1.0924639e-10 8.2201585e-10 -384.31348 0 967769 -384.31348 -384.31348 2.9008629e-09 -1.1136841e-08 -6.2007385e-09 2.6040169e-08 -384.31348 0 Loop time of 0.608215 on 1 procs for 489 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 = -384.313402682 -384.313480072 -384.313480072 Force two-norm initial, final = 0.0964387 3.54524e-11 Force max component initial, final = 0.0929957 3.14121e-11 Final line search alpha, max atom move = 1 3.14121e-11 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50687 | 0.50687 | 0.50687 | 0.0 | 83.34 Neigh | 0.02916 | 0.02916 | 0.02916 | 0.0 | 4.79 Comm | 0.016996 | 0.016996 | 0.016996 | 0.0 | 2.79 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.10 Other | | 0.05442 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 967769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967769 -384.31373 -384.31373 -0.81720937 2.1023491 -0.49792533 -4.0560518 -384.31373 0 967800 -384.31373 -384.31373 0.8086509 1.0083876 0.40505468 1.0125104 -384.31373 0 967900 -384.31373 -384.31373 -0.43788411 0.011029325 -1.4085208 0.083839157 -384.31373 0 968000 -384.31373 -384.31373 -0.11088794 -0.40159924 -0.25307063 0.32200605 -384.31373 0 968100 -384.31373 -384.31373 -0.11033272 -0.098692212 -0.37967368 0.14736774 -384.31373 0 968200 -384.31373 -384.31373 -0.052847439 -0.057200702 -0.054470338 -0.046871277 -384.31373 0 968292 -384.31373 -384.31373 -0.00022466802 -0.0033989656 0.0019186236 0.00080633794 -384.31373 0 Loop time of 0.665767 on 1 procs for 523 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.313725345 -384.313732902 -384.313732902 Force two-norm initial, final = 0.00894074 4.83713e-06 Force max component initial, final = 0.00489312 4.1004e-06 Final line search alpha, max atom move = 1 4.1004e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59069 | 0.59069 | 0.59069 | 0.0 | 88.72 Neigh | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.12 Comm | 0.016773 | 0.016773 | 0.016773 | 0.0 | 2.52 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.09 Other | | 0.05681 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968292 -384.32166 -384.32166 -29.819832 6.9403602 -10.417963 -85.981894 -384.32166 0 968300 -384.32172 -384.32172 -0.65252407 5.5699529 -4.223567 -3.3039581 -384.32172 0 968400 -384.32176 -384.32176 -0.44211049 -0.88166193 -0.78087655 0.336207 -384.32176 0 968500 -384.32176 -384.32176 0.037877008 0.30132711 0.12084 -0.30853609 -384.32176 0 968600 -384.32176 -384.32176 -0.11161593 -0.12117027 -0.011179284 -0.20249822 -384.32176 0 968700 -384.32176 -384.32176 -0.052643322 -0.15930951 -0.051561546 0.052941087 -384.32176 0 968800 -384.32176 -384.32176 -0.014086777 -0.0067251669 -0.026990172 -0.008544993 -384.32176 0 968900 -384.32176 -384.32176 -0.0057554973 -0.0028073985 -0.0063725591 -0.0080865342 -384.32176 0 969000 -384.32176 -384.32176 7.5083495e-05 0.00038299411 -0.0047091686 0.004551425 -384.32176 0 969090 -384.32176 -384.32176 2.1114305e-05 3.7024494e-05 0.00028150829 -0.00025518987 -384.32176 0 Loop time of 0.951637 on 1 procs for 798 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.321656223 -384.321756525 -384.321756525 Force two-norm initial, final = 0.107959 4.61912e-07 Force max component initial, final = 0.103726 3.39585e-07 Final line search alpha, max atom move = 1 3.39585e-07 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82146 | 0.82146 | 0.82146 | 0.0 | 86.32 Neigh | 0.0092123 | 0.0092123 | 0.0092123 | 0.0 | 0.97 Comm | 0.032392 | 0.032392 | 0.032392 | 0.0 | 3.40 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.09 Other | | 0.0875 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969090 -384.33641 -384.33641 -54.847489 14.151198 -17.603582 -161.09008 -384.33641 0 969100 -384.33664 -384.33664 -13.73074 -33.829447 -6.1903136 -1.1724593 -384.33664 0 969200 -384.3371 -384.3371 -1.9097576 -0.85028513 -2.188392 -2.6905957 -384.3371 0 969300 -384.3371 -384.3371 -0.054842856 -0.15160506 0.050841082 -0.063764592 -384.3371 0 969400 -384.3371 -384.3371 -0.083626283 -0.17661838 0.0044711469 -0.078731616 -384.3371 0 969500 -384.3371 -384.3371 0.0018119716 -0.0025855552 -0.019085485 0.027106955 -384.3371 0 969600 -384.3371 -384.3371 2.7015667e-05 5.0206013e-05 -8.4846411e-05 0.0001156874 -384.3371 0 969700 -384.3371 -384.3371 1.0094839e-05 9.3437975e-06 8.1520154e-06 1.2788705e-05 -384.3371 0 969800 -384.3371 -384.3371 1.4798648e-08 1.4875414e-08 1.0683799e-08 1.8836729e-08 -384.3371 0 969801 -384.3371 -384.3371 -2.8111264e-09 -3.8576564e-09 -3.6960185e-09 -8.7970439e-10 -384.3371 0 Loop time of 0.773264 on 1 procs for 711 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 = -384.336411523 -384.337099509 -384.337099509 Force two-norm initial, final = 0.20197 1.42013e-11 Force max component initial, final = 0.194322 4.65271e-12 Final line search alpha, max atom move = 1 4.65271e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67004 | 0.67004 | 0.67004 | 0.0 | 86.65 Neigh | 0.012137 | 0.012137 | 0.012137 | 0.0 | 1.57 Comm | 0.021313 | 0.021313 | 0.021313 | 0.0 | 2.76 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.10 Other | | 0.06884 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969801 -384.35926 -384.35926 -82.53242 16.645656 -25.712577 -238.53034 -384.35926 0 969900 -384.36001 -384.36001 -1.8827816 -4.8924815 -2.0074994 1.2516359 -384.36001 0 970000 -384.36001 -384.36001 0.57181892 0.27779533 1.2919044 0.14575708 -384.36001 0 970100 -384.36001 -384.36001 0.23773201 0.34059688 0.40334263 -0.030743482 -384.36001 0 970200 -384.36001 -384.36001 -0.027078633 -0.011459494 -0.023380839 -0.046395566 -384.36001 0 970300 -384.36001 -384.36001 -0.0020739192 0.003697209 -0.0027246228 -0.0071943439 -384.36001 0 970400 -384.36001 -384.36001 -0.0051723232 -0.0042490827 -0.0057495612 -0.0055183255 -384.36001 0 970500 -384.36001 -384.36001 0.018914012 0.026491622 0.016537329 0.013713086 -384.36001 0 970580 -384.36001 -384.36001 5.5603507e-07 3.2522821e-05 2.274793e-05 -5.3602645e-05 -384.36001 0 Loop time of 0.866717 on 1 procs for 779 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.359262782 -384.360010797 -384.360010797 Force two-norm initial, final = 0.298406 8.40699e-08 Force max component initial, final = 0.287704 6.46562e-08 Final line search alpha, max atom move = 1 6.46562e-08 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74362 | 0.74362 | 0.74362 | 0.0 | 85.80 Neigh | 0.019863 | 0.019863 | 0.019863 | 0.0 | 2.29 Comm | 0.024556 | 0.024556 | 0.024556 | 0.0 | 2.83 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.11 Other | | 0.07761 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970580 -384.38929 -384.38929 -107.95242 19.007088 -33.082408 -309.78196 -384.38929 0 970600 -384.39043 -384.39043 -22.799849 -33.151811 -13.642858 -21.604878 -384.39043 0 970700 -384.39056 -384.39056 5.2401111 10.067423 4.0514186 1.6014921 -384.39056 0 970800 -384.39057 -384.39057 -0.77579713 -0.71107213 -1.9560707 0.33975146 -384.39057 0 970900 -384.39057 -384.39057 -1.4245097 -1.7386876 0.11728974 -2.6521313 -384.39057 0 971000 -384.39057 -384.39057 0.11786923 -0.0049711002 0.42075284 -0.062174066 -384.39057 0 971100 -384.39057 -384.39057 0.074352322 0.19687898 0.0030661538 0.023111833 -384.39057 0 971200 -384.39057 -384.39057 0.055203421 0.037802196 0.092144345 0.035663722 -384.39057 0 971300 -384.39057 -384.39057 -0.0056480536 -0.0080136877 -0.012918523 0.0039880496 -384.39057 0 971400 -384.39057 -384.39057 -2.6559568e-07 -2.4329845e-07 -2.9510168e-07 -2.5838692e-07 -384.39057 0 971469 -384.39057 -384.39057 2.2411685e-09 5.2856975e-09 1.0012649e-08 -8.5748414e-09 -384.39057 0 Loop time of 0.948343 on 1 procs for 889 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.389290765 -384.390568342 -384.390568342 Force two-norm initial, final = 0.387356 1.82896e-11 Force max component initial, final = 0.37358 1.20723e-11 Final line search alpha, max atom move = 1 1.20723e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80698 | 0.80698 | 0.80698 | 0.0 | 85.09 Neigh | 0.032305 | 0.032305 | 0.032305 | 0.0 | 3.41 Comm | 0.027095 | 0.027095 | 0.027095 | 0.0 | 2.86 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.09 Other | | 0.08091 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971469 -384.42657 -384.42657 -130.89376 21.477265 -38.573506 -375.58504 -384.42657 0 971500 -384.42834 -384.42834 22.899331 80.562564 25.277129 -37.141699 -384.42834 0 971600 -384.42847 -384.42847 -1.4323097 -2.6802654 2.9076847 -4.5243486 -384.42847 0 971700 -384.42848 -384.42848 1.4791266 2.8939237 0.64379777 0.89965824 -384.42848 0 971800 -384.42848 -384.42848 -0.014738714 -0.047300799 -0.067626487 0.070711143 -384.42848 0 971900 -384.42848 -384.42848 0.00034632711 0.00019101037 -0.00083923823 0.0016872092 -384.42848 0 972000 -384.42848 -384.42848 -1.5160243e-05 -5.7734581e-05 7.1170675e-05 -5.8916822e-05 -384.42848 0 972100 -384.42848 -384.42848 9.7362558e-06 1.3142743e-05 6.2366259e-06 9.8293986e-06 -384.42848 0 972140 -384.42848 -384.42848 4.9153604e-08 1.3081871e-06 -5.4590405e-07 -6.1482226e-07 -384.42848 0 Loop time of 0.696415 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 = -384.426572456 -384.428478223 -384.428478223 Force two-norm initial, final = 0.469445 1.87307e-09 Force max component initial, final = 0.452834 1.57664e-09 Final line search alpha, max atom move = 1 1.57664e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58404 | 0.58404 | 0.58404 | 0.0 | 83.86 Neigh | 0.034089 | 0.034089 | 0.034089 | 0.0 | 4.89 Comm | 0.020196 | 0.020196 | 0.020196 | 0.0 | 2.90 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.10 Other | | 0.05728 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972140 -384.47066 -384.47066 -150.67576 23.52223 -41.851358 -433.69816 -384.47066 0 972200 -384.47317 -384.47317 -7.7332681 0.77647748 -8.3192822 -15.657 -384.47317 0 972300 -384.47324 -384.47324 0.57853276 1.1330715 0.22624191 0.37628489 -384.47324 0 972400 -384.47324 -384.47324 0.49850643 -0.096170594 0.364938 1.2267519 -384.47324 0 972500 -384.47324 -384.47324 -0.030625176 -0.035927008 -0.13329413 0.077345609 -384.47324 0 972600 -384.47324 -384.47324 -0.013413865 -0.019140051 -0.0097541151 -0.011347428 -384.47324 0 972700 -384.47324 -384.47324 -5.10305e-05 -0.00021767344 5.2977752e-05 1.1604191e-05 -384.47324 0 972800 -384.47324 -384.47324 -4.6310273e-08 -4.8541341e-08 -6.7009947e-08 -2.3379531e-08 -384.47324 0 972836 -384.47324 -384.47324 -3.3250837e-08 -6.9447644e-08 -2.6524809e-08 -3.7800595e-09 -384.47324 0 Loop time of 0.679899 on 1 procs for 696 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 = -384.470657901 -384.473239374 -384.473239374 Force two-norm initial, final = 0.541843 9.02082e-11 Force max component initial, final = 0.522761 8.36711e-11 Final line search alpha, max atom move = 1 8.36711e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5688 | 0.5688 | 0.5688 | 0.0 | 83.66 Neigh | 0.036394 | 0.036394 | 0.036394 | 0.0 | 5.35 Comm | 0.019606 | 0.019606 | 0.019606 | 0.0 | 2.88 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.09 Other | | 0.05434 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972836 -384.52108 -384.52108 -167.60869 21.336279 -42.73969 -481.42265 -384.52108 0 972900 -384.52427 -384.52427 6.9832191 9.4313482 3.5100273 8.0082817 -384.52427 0 973000 -384.52431 -384.52431 -2.4065534 -5.2025571 -0.47818969 -1.5389135 -384.52431 0 973100 -384.52431 -384.52431 -2.018172 -4.4844249 -0.68942663 -0.8806644 -384.52431 0 973200 -384.52432 -384.52432 -0.27846319 -0.81721641 -0.52709221 0.50891903 -384.52432 0 973300 -384.52432 -384.52432 0.10409435 0.14315135 0.20823242 -0.039100735 -384.52432 0 973400 -384.52432 -384.52432 0.00030099235 0.0057071233 0.0040958055 -0.0088999518 -384.52432 0 973500 -384.52432 -384.52432 -1.9946988e-06 8.2346023e-06 -6.0601603e-06 -8.1585383e-06 -384.52432 0 973600 -384.52432 -384.52432 -5.1418029e-08 -1.2346891e-07 -1.1586168e-07 8.5076505e-08 -384.52432 0 973645 -384.52432 -384.52432 -1.619766e-08 -1.7323444e-08 -1.9612847e-08 -1.1656688e-08 -384.52432 0 Loop time of 0.826603 on 1 procs for 809 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.521082907 -384.524317286 -384.524317286 Force two-norm initial, final = 0.601024 4.1436e-11 Force max component initial, final = 0.580112 2.36265e-11 Final line search alpha, max atom move = 1 2.36265e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70552 | 0.70552 | 0.70552 | 0.0 | 85.35 Neigh | 0.033382 | 0.033382 | 0.033382 | 0.0 | 4.04 Comm | 0.022584 | 0.022584 | 0.022584 | 0.0 | 2.73 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.09 Other | | 0.06425 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973645 -384.57676 -384.57676 -179.92874 14.618729 -40.166324 -514.23862 -384.57676 0 973700 -384.58041 -384.58041 -79.833966 -105.02336 -123.21196 -11.266579 -384.58041 0 973800 -384.58051 -384.58051 1.0382419 -0.042220761 1.9136129 1.2433336 -384.58051 0 973900 -384.58051 -384.58051 1.6438335 0.59260082 1.6370501 2.7018495 -384.58051 0 974000 -384.58051 -384.58051 -0.022378934 -0.047291885 -0.0057057967 -0.014139122 -384.58051 0 974100 -384.58051 -384.58051 0.0066853868 0.001776975 0.013387118 0.0048920676 -384.58051 0 974200 -384.58051 -384.58051 3.0962309e-05 2.5363864e-05 4.0396218e-05 2.7126845e-05 -384.58051 0 974228 -384.58051 -384.58051 1.7442584e-06 3.7649159e-05 -3.3057168e-05 6.4078472e-07 -384.58051 0 Loop time of 0.547866 on 1 procs for 583 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.576757309 -384.58050985 -384.58050985 Force two-norm initial, final = 0.641414 6.06262e-08 Force max component initial, final = 0.619453 4.53275e-08 Final line search alpha, max atom move = 1 4.53275e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47006 | 0.47006 | 0.47006 | 0.0 | 85.80 Neigh | 0.017807 | 0.017807 | 0.017807 | 0.0 | 3.25 Comm | 0.015048 | 0.015048 | 0.015048 | 0.0 | 2.75 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.09 Other | | 0.04433 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974228 -384.63549 -384.63549 -184.49122 5.237397 -32.540199 -526.17085 -384.63549 0 974300 -384.64012 -384.64012 16.393317 12.24547 18.38054 18.553942 -384.64012 0 974400 -384.64019 -384.64019 3.079434 0.5676316 4.4898811 4.1807892 -384.64019 0 974500 -384.64019 -384.64019 0.20906661 0.55096038 0.93103504 -0.85479558 -384.64019 0 974600 -384.64019 -384.64019 0.035570295 0.085814258 -0.017191558 0.038088186 -384.64019 0 974700 -384.64019 -384.64019 0.014436615 0.028660058 0.039917889 -0.025268102 -384.64019 0 974800 -384.64019 -384.64019 1.9982974e-05 -5.1804311e-05 6.0510561e-05 5.1242672e-05 -384.64019 0 974900 -384.64019 -384.64019 3.7456616e-06 5.7742891e-06 1.8374757e-06 3.62522e-06 -384.64019 0 975000 -384.64019 -384.64019 -4.9850733e-08 -7.2130483e-08 1.2971783e-07 -2.0713955e-07 -384.64019 0 975074 -384.64019 -384.64019 1.3693848e-08 1.1843956e-08 1.4641795e-08 1.4595793e-08 -384.64019 0 Loop time of 0.787143 on 1 procs for 846 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 = -384.635493885 -384.640190299 -384.640190299 Force two-norm initial, final = 0.65574 3.00587e-11 Force max component initial, final = 0.633613 1.7626e-11 Final line search alpha, max atom move = 1 1.7626e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6734 | 0.6734 | 0.6734 | 0.0 | 85.55 Neigh | 0.029389 | 0.029389 | 0.029389 | 0.0 | 3.73 Comm | 0.021569 | 0.021569 | 0.021569 | 0.0 | 2.74 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.09 Other | | 0.06193 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975074 -384.69503 -384.69503 -179.94105 -9.0405533 -19.068849 -511.71375 -384.69503 0 975100 -384.69851 -384.69851 5.5272335 -7.4981723 14.145982 9.9338906 -384.69851 0 975200 -384.69885 -384.69885 -4.908986 -2.3911372 -7.9878704 -4.3479503 -384.69885 0 975300 -384.69886 -384.69886 0.32195794 0.38497637 0.41052716 0.1703703 -384.69886 0 975400 -384.69886 -384.69886 0.018747904 0.0069680878 0.057805628 -0.0085300037 -384.69886 0 975500 -384.69886 -384.69886 0.00056941802 -0.021307669 0.0072276259 0.015788297 -384.69886 0 975600 -384.69886 -384.69886 -1.880458e-07 5.3328445e-08 -6.445508e-06 5.8280422e-06 -384.69886 0 975700 -384.69886 -384.69886 8.406589e-09 2.0208873e-07 -4.9780441e-07 3.2093546e-07 -384.69886 0 975800 -384.69886 -384.69886 2.1546071e-08 2.02083e-08 4.043164e-08 3.998272e-09 -384.69886 0 975805 -384.69886 -384.69886 -2.6867473e-08 -1.815145e-08 -2.1561055e-08 -4.0889913e-08 -384.69886 0 Loop time of 0.73811 on 1 procs for 731 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.695029607 -384.698860493 -384.698860493 Force two-norm initial, final = 0.63746 6.2132e-11 Force max component initial, final = 0.615997 4.92343e-11 Final line search alpha, max atom move = 1 4.92343e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61077 | 0.61077 | 0.61077 | 0.0 | 82.75 Neigh | 0.046585 | 0.046585 | 0.046585 | 0.0 | 6.31 Comm | 0.021668 | 0.021668 | 0.021668 | 0.0 | 2.94 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.09 Other | | 0.05822 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975805 -384.74995 -384.74995 -164.2252 -28.337613 0.86015905 -465.19815 -384.74995 0 975900 -384.75348 -384.75348 0.82698755 -0.35687845 3.2182216 -0.38038046 -384.75348 0 976000 -384.7535 -384.7535 0.66778983 -0.050909557 2.0501446 0.0041344762 -384.7535 0 976100 -384.75351 -384.75351 1.0797744 1.5423657 -0.29981283 1.9967703 -384.75351 0 976200 -384.75351 -384.75351 -0.2517784 -0.062718856 -1.130709 0.43809271 -384.75351 0 976300 -384.75351 -384.75351 -0.0072226718 -0.012085828 0.0003419053 -0.0099240928 -384.75351 0 976364 -384.75351 -384.75351 -0.000743613 -0.00034416685 -0.0016700356 -0.00021663658 -384.75351 0 Loop time of 0.601625 on 1 procs for 559 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.749953411 -384.753505571 -384.753505571 Force two-norm initial, final = 0.58046 2.83009e-06 Force max component initial, final = 0.559829 2.0091e-06 Final line search alpha, max atom move = 1 2.0091e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49553 | 0.49553 | 0.49553 | 0.0 | 82.37 Neigh | 0.038029 | 0.038029 | 0.038029 | 0.0 | 6.32 Comm | 0.018074 | 0.018074 | 0.018074 | 0.0 | 3.00 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.09 Other | | 0.04935 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 89 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976364 -384.79663 -384.79663 -136.13042 -50.257102 26.910361 -385.04452 -384.79663 0 976371 -384.79827 -384.79827 164.50556 266.70257 -14.905723 241.71982 -384.79827 0 Loop time of 0.030504 on 1 procs for 7 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.796634996 -384.798272153 -384.798272153 Force two-norm initial, final = 0.484839 0.435414 Force max component initial, final = 0.463246 0.320805 Final line search alpha, max atom move = 5.97964e-08 1.9183e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024541 | 0.024541 | 0.024541 | 0.0 | 80.45 Neigh | 0.0024805 | 0.0024805 | 0.0024805 | 0.0 | 8.13 Comm | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.12 Other | | 0.002448 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976371 -384.8294 -384.8294 65.564547 187.12863 39.226928 -29.66192 -384.8294 0 976400 -384.83204 -384.83204 0.64011868 -22.027687 -57.584312 81.532355 -384.83204 0 976500 -384.8325 -384.8325 -0.54263853 -5.2178968 8.615465 -5.0254838 -384.8325 0 976600 -384.83251 -384.83251 -0.4363951 -0.4925353 -0.22480441 -0.59184559 -384.83251 0 976700 -384.83251 -384.83251 0.82859687 1.7378885 -0.04489814 0.79280023 -384.83251 0 976800 -384.83251 -384.83251 0.026427521 -0.46230192 0.25181483 0.28976966 -384.83251 0 976900 -384.83251 -384.83251 0.0051405641 0.012010157 -0.0080950124 0.011506548 -384.83251 0 976919 -384.83251 -384.83251 0.0017771952 0.0091908559 -0.00061592916 -0.0032433411 -384.83251 0 Loop time of 0.572856 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 = -384.829400176 -384.832513515 -384.832513515 Force two-norm initial, final = 0.261746 1.23e-05 Force max component initial, final = 0.225041 1.10502e-05 Final line search alpha, max atom move = 1 1.10502e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46058 | 0.46058 | 0.46058 | 0.0 | 80.40 Neigh | 0.050572 | 0.050572 | 0.050572 | 0.0 | 8.83 Comm | 0.017274 | 0.017274 | 0.017274 | 0.0 | 3.02 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.08 Other | | 0.04383 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976919 -384.85016 -384.85016 -55.736853 -106.19847 87.909311 -148.92141 -384.85016 0 977000 -384.85069 -384.85069 0.65580535 0.85233348 0.72662781 0.38845478 -384.85069 0 977100 -384.85069 -384.85069 0.034986669 0.45370511 0.1656231 -0.51436821 -384.85069 0 977200 -384.85069 -384.85069 0.0069220316 0.05519222 -0.030836716 -0.0035894089 -384.85069 0 977300 -384.85069 -384.85069 0.1131795 0.17600733 0.06391396 0.099617224 -384.85069 0 977400 -384.85069 -384.85069 0.01275035 0.0056400944 0.019060435 0.013550521 -384.85069 0 977500 -384.85069 -384.85069 5.9734989e-05 -7.6856189e-06 0.00015230603 3.4584561e-05 -384.85069 0 977600 -384.85069 -384.85069 1.5695715e-05 7.3402562e-05 1.6905085e-05 -4.3220502e-05 -384.85069 0 977700 -384.85069 -384.85069 -4.4127415e-09 1.5945445e-08 2.1025731e-09 -3.1286243e-08 -384.85069 0 977758 -384.85069 -384.85069 -1.5306848e-08 -2.2846944e-08 -7.0603432e-09 -1.6013256e-08 -384.85069 0 Loop time of 0.796298 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 = -384.85015654 -384.85068984 -384.85068984 Force two-norm initial, final = 0.249216 3.53857e-11 Force max component initial, final = 0.179103 2.74787e-11 Final line search alpha, max atom move = 1 2.74787e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69197 | 0.69197 | 0.69197 | 0.0 | 86.90 Neigh | 0.016623 | 0.016623 | 0.016623 | 0.0 | 2.09 Comm | 0.0216 | 0.0216 | 0.0216 | 0.0 | 2.71 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.09 Other | | 0.06519 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 977758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977758 -384.8525 -384.8525 -6.6196738 -121.37288 117.00835 -15.494487 -384.8525 0 977800 -384.85255 -384.85255 0.18287592 0.10672288 0.32999628 0.11190859 -384.85255 0 977900 -384.85255 -384.85255 -0.58974703 -0.89601275 -0.27226809 -0.60096024 -384.85255 0 978000 -384.85255 -384.85255 0.25978452 0.09086052 0.32073108 0.36776195 -384.85255 0 978100 -384.85255 -384.85255 0.038239481 0.32456032 -0.022882861 -0.18695902 -384.85255 0 978200 -384.85255 -384.85255 -0.028976632 -0.030122816 -0.025666528 -0.031140552 -384.85255 0 978300 -384.85255 -384.85255 -0.00013078551 -0.00010435157 -0.00010304315 -0.00018496181 -384.85255 0 978400 -384.85255 -384.85255 -9.5258004e-06 -2.1433477e-06 -1.2626299e-05 -1.3807755e-05 -384.85255 0 978500 -384.85255 -384.85255 -2.3910808e-09 4.011277e-09 -6.9852136e-10 -1.0485998e-08 -384.85255 0 978600 -384.85255 -384.85255 -1.6741136e-08 -1.9511952e-08 -1.3784007e-08 -1.6927447e-08 -384.85255 0 978613 -384.85255 -384.85255 -1.164799e-09 -1.3938968e-09 -1.3373922e-09 -7.6310818e-10 -384.85255 0 Loop time of 0.788636 on 1 procs for 855 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 = -384.852497903 -384.852553268 -384.852553268 Force two-norm initial, final = 0.204011 2.82952e-12 Force max component initial, final = 0.14596 1.67663e-12 Final line search alpha, max atom move = 1 1.67663e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69499 | 0.69499 | 0.69499 | 0.0 | 88.13 Neigh | 0.0059049 | 0.0059049 | 0.0059049 | 0.0 | 0.75 Comm | 0.020849 | 0.020849 | 0.020849 | 0.0 | 2.64 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.03 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.10 Other | | 0.06591 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 978613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978613 -384.84086 -384.84086 34.701106 -131.25069 135.81406 99.539946 -384.84086 0 978700 -384.84106 -384.84106 -0.74762753 1.5212162 -1.5657448 -2.198354 -384.84106 0 978800 -384.84106 -384.84106 -0.51429107 -0.36217182 -0.85137844 -0.32932296 -384.84106 0 978900 -384.84106 -384.84106 -0.17756114 -0.64583183 0.2719755 -0.15882708 -384.84106 0 979000 -384.84106 -384.84106 0.078285619 0.063840547 0.084015396 0.087000914 -384.84106 0 979100 -384.84106 -384.84106 -0.0021742089 -0.00284672 -0.0023252522 -0.0013506546 -384.84106 0 979200 -384.84106 -384.84106 -2.7106206e-05 -8.8350321e-05 -2.7974093e-05 3.5005797e-05 -384.84106 0 979300 -384.84106 -384.84106 5.6380751e-06 -9.8518143e-05 -1.6650069e-05 0.00013208244 -384.84106 0 979379 -384.84106 -384.84106 2.1420348e-07 3.1286043e-07 1.2558563e-07 2.0416437e-07 -384.84106 0 Loop time of 0.688457 on 1 procs for 766 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 = -384.84086115 -384.841056752 -384.841056752 Force two-norm initial, final = 0.259056 4.96362e-10 Force max component initial, final = 0.163325 3.76362e-10 Final line search alpha, max atom move = 1 3.76362e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60147 | 0.60147 | 0.60147 | 0.0 | 87.37 Neigh | 0.012901 | 0.012901 | 0.012901 | 0.0 | 1.87 Comm | 0.018445 | 0.018445 | 0.018445 | 0.0 | 2.68 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.09 Other | | 0.05486 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 979379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979379 -384.81925 -384.81925 66.37594 -130.48352 144.4315 185.17985 -384.81925 0 979400 -384.81972 -384.81972 3.4643505 4.3048327 3.2618646 2.8263541 -384.81972 0 979428 -384.81976 -384.81976 -1.8881072 1.5843032 -7.0960725 -0.15255225 -384.81976 0 Loop time of 0.0709579 on 1 procs for 49 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.819249682 -384.819756348 -384.819756348 Force two-norm initial, final = 0.328962 0.00965893 Force max component initial, final = 0.222701 0.00853279 Final line search alpha, max atom move = 0.00012207 1.0416e-06 Iterations, force evaluations = 49 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0513 | 0.0513 | 0.0513 | 0.0 | 72.30 Neigh | 0.012386 | 0.012386 | 0.012386 | 0.0 | 17.45 Comm | 0.0025158 | 0.0025158 | 0.0025158 | 0.0 | 3.55 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.08 Other | | 0.004685 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 979428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979428 -384.79232 -384.79232 82.804259 -123.11053 133.32775 238.19556 -384.79232 0 979449 -384.79304 -384.79304 -6.0450116 -47.314102 26.345208 2.8338592 -384.79304 0 Loop time of 0.04233 on 1 procs for 21 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.79231793 -384.793042422 -384.793042422 Force two-norm initial, final = 0.368748 0.0664413 Force max component initial, final = 0.286485 0.0569254 Final line search alpha, max atom move = 2.68049e-06 1.52588e-07 Iterations, force evaluations = 21 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030337 | 0.030337 | 0.030337 | 0.0 | 71.67 Neigh | 0.0078087 | 0.0078087 | 0.0078087 | 0.0 | 18.45 Comm | 0.0014896 | 0.0014896 | 0.0014896 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.07 Other | | 0.002667 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979449 -384.76339 -384.76339 86.918336 -158.71966 159.78745 259.68722 -384.76339 0 979500 -384.76465 -384.76465 5.5321337 10.609574 7.1189223 -1.1320954 -384.76465 0 979600 -384.76486 -384.76486 0.15581348 0.226755 0.16144545 0.079239979 -384.76486 0 979700 -384.76486 -384.76486 0.68239209 0.21025166 0.99226563 0.84465897 -384.76486 0 979800 -384.76486 -384.76486 0.28364318 0.18658888 0.37702616 0.28731451 -384.76486 0 979900 -384.76486 -384.76486 -0.016149745 0.039699792 -0.049046618 -0.03910241 -384.76486 0 979945 -384.76486 -384.76486 -0.00043621631 0.0054554467 -0.0030754865 -0.0036886091 -384.76486 0 Loop time of 0.503691 on 1 procs for 496 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 = -384.763388093 -384.7648649 -384.7648649 Force two-norm initial, final = 0.423971 1.58372e-05 Force max component initial, final = 0.312372 6.56521e-06 Final line search alpha, max atom move = 1 6.56521e-06 Iterations, force evaluations = 496 991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41691 | 0.41691 | 0.41691 | 0.0 | 82.77 Neigh | 0.030874 | 0.030874 | 0.030874 | 0.0 | 6.13 Comm | 0.014893 | 0.014893 | 0.014893 | 0.0 | 2.96 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.10 Other | | 0.04042 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19491 ave 19491 max 19491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19491 Ave neighs/atom = 168.026 Neighbor list builds = 69 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979945 -384.7381 -384.7381 84.897839 -92.631736 111.08936 236.23589 -384.7381 0 980000 -384.73885 -384.73885 -2.0844405 -4.020316 -0.115602 -2.1174037 -384.73885 0 980100 -384.73887 -384.73887 -0.58488632 -2.3287376 -1.0450315 1.6191102 -384.73887 0 980200 -384.73887 -384.73887 -0.34900236 -0.12077987 -0.79474026 -0.13148696 -384.73887 0 980300 -384.73887 -384.73887 -0.0001690494 0.023653613 -0.006557344 -0.017603418 -384.73887 0 980400 -384.73887 -384.73887 -0.00031206749 -0.00039772639 -0.00028058265 -0.00025789343 -384.73887 0 980500 -384.73887 -384.73887 4.3970103e-07 -7.1370676e-06 6.7198177e-06 1.736353e-06 -384.73887 0 980600 -384.73887 -384.73887 -1.7717413e-07 -5.9814033e-07 -6.9169298e-07 7.5831093e-07 -384.73887 0 980654 -384.73887 -384.73887 -1.9141769e-09 -7.0466913e-09 -5.2503673e-09 6.554528e-09 -384.73887 0 Loop time of 0.661623 on 1 procs for 709 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 = -384.738101698 -384.73887287 -384.73887287 Force two-norm initial, final = 0.342055 1.55134e-11 Force max component initial, final = 0.284199 8.48019e-12 Final line search alpha, max atom move = 1 8.48019e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57298 | 0.57298 | 0.57298 | 0.0 | 86.60 Neigh | 0.016182 | 0.016182 | 0.016182 | 0.0 | 2.45 Comm | 0.018139 | 0.018139 | 0.018139 | 0.0 | 2.74 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.09 Other | | 0.05357 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980654 -384.7163 -384.7163 72.607626 -72.231972 89.009644 201.0452 -384.7163 0 980700 -384.71685 -384.71685 -3.1654775 -7.1830165 -1.6863627 -0.62705337 -384.71685 0 980800 -384.71686 -384.71686 0.63166871 -0.22005719 1.0655553 1.049508 -384.71686 0 980900 -384.71686 -384.71686 0.030073725 0.035160796 0.03623879 0.018821588 -384.71686 0 981000 -384.71686 -384.71686 0.0076873255 0.0048349474 0.019808374 -0.0015813454 -384.71686 0 981100 -384.71686 -384.71686 -1.1554513e-05 -8.1272883e-06 -1.5352084e-05 -1.1184167e-05 -384.71686 0 981119 -384.71686 -384.71686 5.5258623e-06 2.3445965e-06 9.5291709e-06 4.7038194e-06 -384.71686 0 Loop time of 0.423615 on 1 procs for 465 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.716304467 -384.716859603 -384.716859603 Force two-norm initial, final = 0.286018 1.31746e-08 Force max component initial, final = 0.241893 1.14658e-08 Final line search alpha, max atom move = 1 1.14658e-08 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36841 | 0.36841 | 0.36841 | 0.0 | 86.97 Neigh | 0.009438 | 0.009438 | 0.009438 | 0.0 | 2.23 Comm | 0.011432 | 0.011432 | 0.011432 | 0.0 | 2.70 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.09 Other | | 0.03384 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19483 ave 19483 max 19483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19483 Ave neighs/atom = 167.957 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 : 981119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981119 -384.6996 -384.6996 56.608101 -48.407253 65.440947 152.79061 -384.6996 0 981200 -384.69992 -384.69992 1.212234 0.30599167 1.4257345 1.9049759 -384.69992 0 981300 -384.69992 -384.69992 0.098930573 0.29941505 0.087866736 -0.090490068 -384.69992 0 981400 -384.69992 -384.69992 -0.12183905 -0.35720696 0.10036505 -0.10867523 -384.69992 0 981500 -384.69992 -384.69992 0.0027416935 0.0074554201 -0.00073276318 0.0015024236 -384.69992 0 981600 -384.69992 -384.69992 -0.00061784617 -0.00094518816 -0.00078958239 -0.00011876797 -384.69992 0 981700 -384.69992 -384.69992 -7.7463517e-07 -9.8704417e-06 6.0206108e-06 1.5259253e-06 -384.69992 0 981795 -384.69992 -384.69992 1.6392563e-07 1.9804424e-07 1.7237271e-07 1.2135992e-07 -384.69992 0 Loop time of 0.633977 on 1 procs for 676 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 = -384.699602202 -384.699919778 -384.699919778 Force two-norm initial, final = 0.214038 3.86926e-10 Force max component initial, final = 0.183855 2.38354e-10 Final line search alpha, max atom move = 1 2.38354e-10 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54586 | 0.54586 | 0.54586 | 0.0 | 86.10 Neigh | 0.018236 | 0.018236 | 0.018236 | 0.0 | 2.88 Comm | 0.017552 | 0.017552 | 0.017552 | 0.0 | 2.77 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.09 Other | | 0.05161 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981795 -384.68946 -384.68946 34.829955 -27.090778 38.990218 92.590425 -384.68946 0 981800 -384.68951 -384.68951 4.3533391 -42.215232 -86.238461 141.51371 -384.68951 0 981900 -384.68958 -384.68958 -0.0047370796 0.14395453 0.051105603 -0.20927137 -384.68958 0 982000 -384.68958 -384.68958 -0.083604285 -0.08075517 -0.081894313 -0.088163372 -384.68958 0 982010 -384.68958 -384.68958 -0.0062077479 -0.020815767 -0.017367763 0.019560286 -384.68958 0 Loop time of 0.215789 on 1 procs for 215 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.689457442 -384.689577798 -384.689577798 Force two-norm initial, final = 0.12878 6.7414e-05 Force max component initial, final = 0.111425 2.50528e-05 Final line search alpha, max atom move = 1 2.50528e-05 Iterations, force evaluations = 215 429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18068 | 0.18068 | 0.18068 | 0.0 | 83.73 Neigh | 0.01086 | 0.01086 | 0.01086 | 0.0 | 5.03 Comm | 0.0061979 | 0.0061979 | 0.0061979 | 0.0 | 2.87 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.03 Modify | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.08 Other | | 0.01781 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 982010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982010 -384.68678 -384.68678 9.42125 -8.2932999 10.945632 25.611418 -384.68678 0 982100 -384.68679 -384.68679 -0.27613883 -0.23240494 0.085078706 -0.68109026 -384.68679 0 982200 -384.68679 -384.68679 -0.20726315 -0.56240823 -0.050799654 -0.0085815641 -384.68679 0 982300 -384.68679 -384.68679 -0.03772119 -0.021346956 -0.058283462 -0.033533153 -384.68679 0 982400 -384.68679 -384.68679 0.0056314079 0.0082325922 0.0059473128 0.0027143186 -384.68679 0 982500 -384.68679 -384.68679 0.00070846201 0.00069454 0.00079160699 0.00063923904 -384.68679 0 982600 -384.68679 -384.68679 1.7559164e-05 1.6854999e-05 1.8296826e-05 1.7525665e-05 -384.68679 0 982700 -384.68679 -384.68679 2.4023347e-09 -7.0288819e-08 4.4777346e-08 3.2718478e-08 -384.68679 0 982742 -384.68679 -384.68679 6.8571806e-09 -6.0911265e-09 1.7002361e-08 9.660307e-09 -384.68679 0 Loop time of 0.646347 on 1 procs for 732 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 = -384.686779955 -384.686793989 -384.686793989 Force two-norm initial, final = 0.0364603 3.37299e-11 Force max component initial, final = 0.0308228 2.04622e-11 Final line search alpha, max atom move = 1 2.04622e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57241 | 0.57241 | 0.57241 | 0.0 | 88.56 Neigh | 0.0031376 | 0.0031376 | 0.0031376 | 0.0 | 0.49 Comm | 0.017153 | 0.017153 | 0.017153 | 0.0 | 2.65 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.03 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.09 Other | | 0.05284 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982742 -384.69114 -384.69114 -14.063252 12.777097 -15.491521 -39.475331 -384.69114 0 982800 -384.69116 -384.69116 0.31490937 1.4972516 -1.8354216 1.2828982 -384.69116 0 982900 -384.69117 -384.69117 -0.020046405 -0.72854328 -0.35969069 1.0280948 -384.69117 0 983000 -384.69117 -384.69117 -0.51002206 -0.58240358 -0.8551199 -0.092542705 -384.69117 0 983100 -384.69117 -384.69117 0.29950866 0.37988654 0.10811154 0.41052791 -384.69117 0 983200 -384.69117 -384.69117 0.028862224 0.035885434 0.0094830136 0.041218226 -384.69117 0 983300 -384.69117 -384.69117 7.001657e-06 1.2086077e-05 1.8296742e-05 -9.3778482e-06 -384.69117 0 983361 -384.69117 -384.69117 -8.0013761e-06 -1.7625759e-05 5.7512675e-06 -1.2129637e-05 -384.69117 0 Loop time of 0.552905 on 1 procs for 619 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 = -384.691140168 -384.691165727 -384.691165727 Force two-norm initial, final = 0.0550269 2.7837e-08 Force max component initial, final = 0.0475085 2.12115e-08 Final line search alpha, max atom move = 1 2.12115e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48583 | 0.48583 | 0.48583 | 0.0 | 87.87 Neigh | 0.0064933 | 0.0064933 | 0.0064933 | 0.0 | 1.17 Comm | 0.014863 | 0.014863 | 0.014863 | 0.0 | 2.69 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.10 Other | | 0.04505 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983361 -384.7027 -384.7027 -37.917379 31.135951 -42.806465 -102.08162 -384.7027 0 983400 -384.70285 -384.70285 2.5954629 -8.5842398 2.9578286 13.4128 -384.70285 0 983500 -384.70285 -384.70285 -0.95000787 -0.85577121 -0.8243703 -1.1698821 -384.70285 0 983600 -384.70285 -384.70285 0.77628311 1.1511987 0.64306911 0.53458153 -384.70285 0 983700 -384.70285 -384.70285 -0.084422782 -0.28491456 0.11788609 -0.08623988 -384.70285 0 983800 -384.70285 -384.70285 -8.3198896e-05 -0.00033966515 -0.0019746172 0.0020646857 -384.70285 0 983900 -384.70285 -384.70285 -2.4121852e-05 -4.3809729e-05 1.4512412e-06 -3.0007068e-05 -384.70285 0 984000 -384.70285 -384.70285 -2.623623e-08 -2.7814001e-08 -2.5648458e-08 -2.5246232e-08 -384.70285 0 984059 -384.70285 -384.70285 2.9177841e-09 1.4171837e-09 4.9578698e-09 2.378299e-09 -384.70285 0 Loop time of 0.63939 on 1 procs for 698 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 = -384.702704223 -384.702852862 -384.702852862 Force two-norm initial, final = 0.142249 9.96925e-12 Force max component initial, final = 0.122852 5.96645e-12 Final line search alpha, max atom move = 1 5.96645e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55615 | 0.55615 | 0.55615 | 0.0 | 86.98 Neigh | 0.011999 | 0.011999 | 0.011999 | 0.0 | 1.88 Comm | 0.017531 | 0.017531 | 0.017531 | 0.0 | 2.74 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.10 Other | | 0.05294 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984059 -384.72025 -384.72025 -56.58591 53.226409 -66.018878 -156.96526 -384.72025 0 984100 -384.72058 -384.72058 -0.49342004 -4.1823069 6.1481785 -3.4461317 -384.72058 0 984200 -384.7206 -384.7206 -0.64061159 -0.53761643 -0.68598225 -0.69823609 -384.7206 0 984300 -384.7206 -384.7206 0.0038710499 0.032918777 -0.012538375 -0.0087672523 -384.7206 0 984400 -384.7206 -384.7206 0.00030154059 0.00056437251 0.00011208366 0.00022816559 -384.7206 0 984421 -384.7206 -384.7206 -2.1958555e-07 -9.1884788e-07 6.7920862e-07 -4.1911738e-07 -384.7206 0 Loop time of 0.347174 on 1 procs for 362 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.72024682 -384.720597811 -384.720597811 Force two-norm initial, final = 0.220533 8.59157e-08 Force max component initial, final = 0.188892 2.00184e-08 Final line search alpha, max atom move = 0.5 1.00092e-08 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28515 | 0.28515 | 0.28515 | 0.0 | 82.13 Neigh | 0.023656 | 0.023656 | 0.023656 | 0.0 | 6.81 Comm | 0.010276 | 0.010276 | 0.010276 | 0.0 | 2.96 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.10 Other | | 0.02765 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984421 -384.74305 -384.74305 -72.454153 72.614194 -88.572594 -201.40406 -384.74305 0 984500 -384.74363 -384.74363 1.3280277 3.1295754 1.2342809 -0.37977332 -384.74363 0 984600 -384.74363 -384.74363 -0.086743882 0.036656238 -0.2330533 -0.063834582 -384.74363 0 984700 -384.74363 -384.74363 -0.016311818 0.093347929 -0.22844636 0.086162975 -384.74363 0 984800 -384.74363 -384.74363 -0.013658606 -0.021228849 -0.03750668 0.017759711 -384.74363 0 984900 -384.74363 -384.74363 4.491043e-05 4.3423102e-06 -0.00022902152 0.0003594105 -384.74363 0 985000 -384.74363 -384.74363 0.00015109514 0.00011809392 0.00016159789 0.00017359362 -384.74363 0 985100 -384.74363 -384.74363 2.9569535e-08 1.1486171e-06 -5.069436e-07 -5.5296486e-07 -384.74363 0 985200 -384.74363 -384.74363 2.0783974e-09 2.1448983e-09 8.2913847e-10 3.2611554e-09 -384.74363 0 985289 -384.74363 -384.74363 9.5141941e-10 3.5190155e-09 8.3070933e-10 -1.4954666e-09 -384.74363 0 Loop time of 0.816089 on 1 procs for 868 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 = -384.743048966 -384.743633927 -384.743633927 Force two-norm initial, final = 0.286239 5.26241e-12 Force max component initial, final = 0.242348 4.23322e-12 Final line search alpha, max atom move = 1 4.23322e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70109 | 0.70109 | 0.70109 | 0.0 | 85.91 Neigh | 0.023949 | 0.023949 | 0.023949 | 0.0 | 2.93 Comm | 0.02312 | 0.02312 | 0.02312 | 0.0 | 2.83 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.09 Other | | 0.06701 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985289 -384.76915 -384.76915 -81.132868 92.815692 -108.23143 -227.98286 -384.76915 0 985300 -384.76972 -384.76972 -13.109754 -18.135258 -22.727046 1.5330425 -384.76972 0 985400 -384.76991 -384.76991 -2.8204579 -4.5146497 -1.113405 -2.8333191 -384.76991 0 985500 -384.76992 -384.76992 0.15759029 0.24207778 0.031784463 0.19890862 -384.76992 0 985600 -384.76992 -384.76992 0.13243554 0.0033018302 0.086751472 0.30725333 -384.76992 0 985700 -384.76992 -384.76992 -0.19875039 -0.19411142 -0.16051335 -0.24162639 -384.76992 0 985800 -384.76992 -384.76992 -0.014472575 -0.013113841 -0.022395578 -0.0079083077 -384.76992 0 985900 -384.76992 -384.76992 1.9305948e-05 8.0248344e-05 1.4781113e-05 -3.7111612e-05 -384.76992 0 986000 -384.76992 -384.76992 7.1638953e-07 -1.9467493e-06 3.1145319e-06 9.81386e-07 -384.76992 0 986089 -384.76992 -384.76992 -1.4250587e-09 -2.1983925e-09 -1.122831e-09 -9.5395271e-10 -384.76992 0 Loop time of 0.759137 on 1 procs for 800 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 = -384.769151427 -384.769920935 -384.769920935 Force two-norm initial, final = 0.331945 3.83184e-12 Force max component initial, final = 0.274299 2.6441e-12 Final line search alpha, max atom move = 1 2.6441e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.649 | 0.649 | 0.649 | 0.0 | 85.49 Neigh | 0.025155 | 0.025155 | 0.025155 | 0.0 | 3.31 Comm | 0.021662 | 0.021662 | 0.021662 | 0.0 | 2.85 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.09 Other | | 0.06244 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986089 -384.79635 -384.79635 -82.719212 109.13889 -122.18161 -235.11492 -384.79635 0 986091 -384.79674 -384.79674 102.57399 186.60758 72.163668 48.950738 -384.79674 0 Loop time of 0.0237491 on 1 procs for 2 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.796347954 -384.796741475 -384.796741475 Force two-norm initial, final = 0.353252 0.25939 Force max component initial, final = 0.282844 0.224412 Final line search alpha, max atom move = 1.32037e-07 2.96307e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019776 | 0.019776 | 0.019776 | 0.0 | 83.27 Neigh | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 4.65 Comm | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.12 Other | | 0.002125 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986091 -384.82007 -384.82007 29.531199 300.54159 -53.900598 -158.0474 -384.82007 0 986100 -384.82222 -384.82222 67.050983 24.499004 98.951614 77.702332 -384.82222 0 986200 -384.823 -384.823 -2.6721581 -3.1309612 -0.50541096 -4.3801021 -384.823 0 986300 -384.823 -384.823 1.2966712 0.52165901 1.1508637 2.2174909 -384.823 0 986400 -384.823 -384.823 0.47124803 -0.03056325 0.2061334 1.2381739 -384.823 0 986500 -384.823 -384.823 0.059512822 -0.1329753 0.35565391 -0.044140145 -384.823 0 986600 -384.823 -384.823 0.44705231 0.43518101 0.60192526 0.30405065 -384.823 0 986700 -384.823 -384.823 -0.012896642 -0.012294245 0.019902944 -0.046298626 -384.823 0 986800 -384.823 -384.823 0.0026240239 0.015185798 0.052565189 -0.059878915 -384.823 0 986900 -384.823 -384.823 1.9409509e-05 0.00036877639 -6.5418428e-05 -0.00024512944 -384.823 0 987000 -384.823 -384.823 1.2204273e-06 3.0337917e-05 -9.5308541e-05 6.8631907e-05 -384.823 0 987100 -384.823 -384.823 1.001458e-08 1.4531645e-07 2.6657214e-08 -1.4192992e-07 -384.823 0 987200 -384.823 -384.823 1.248612e-09 -3.598335e-08 3.9374236e-08 3.5495072e-10 -384.823 0 987230 -384.823 -384.823 -3.935724e-09 -8.2080846e-09 1.6452846e-08 -2.0051933e-08 -384.823 0 Loop time of 1.10788 on 1 procs for 1139 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 = -384.820072992 -384.823000434 -384.823000434 Force two-norm initial, final = 0.438005 3.32665e-11 Force max component initial, final = 0.361465 2.41231e-11 Final line search alpha, max atom move = 1 2.41231e-11 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94949 | 0.94949 | 0.94949 | 0.0 | 85.70 Neigh | 0.031647 | 0.031647 | 0.031647 | 0.0 | 2.86 Comm | 0.031313 | 0.031313 | 0.031313 | 0.0 | 2.83 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.10 Other | | 0.09415 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987230 -384.84269 -384.84269 -60.569492 124.31015 -138.72596 -167.29267 -384.84269 0 987300 -384.84314 -384.84314 -6.5424956 -12.19276 5.3105021 -12.745229 -384.84314 0 987400 -384.84315 -384.84315 -0.53728106 -0.48441664 -0.6049771 -0.52244945 -384.84315 0 987500 -384.84315 -384.84315 -0.16347291 0.074644509 -0.26699372 -0.29806951 -384.84315 0 987600 -384.84315 -384.84315 0.22027364 0.26512416 0.48516027 -0.089463525 -384.84315 0 987700 -384.84315 -384.84315 0.00058316861 0.00020979498 0.00013609028 0.0014036206 -384.84315 0 987800 -384.84315 -384.84315 3.4314658e-07 2.6803934e-06 -2.8935143e-06 1.2425606e-06 -384.84315 0 987900 -384.84315 -384.84315 -9.5277174e-08 -8.9639857e-08 -1.007655e-07 -9.542616e-08 -384.84315 0 988000 -384.84315 -384.84315 4.3539183e-09 6.7852436e-08 4.3135231e-09 -5.9104204e-08 -384.84315 0 988006 -384.84315 -384.84315 3.868558e-10 -6.8225063e-10 3.422133e-09 -1.5793149e-09 -384.84315 0 Loop time of 0.739268 on 1 procs for 776 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 = -384.842694023 -384.843149737 -384.843149737 Force two-norm initial, final = 0.306154 9.54588e-12 Force max component initial, final = 0.201206 4.11639e-12 Final line search alpha, max atom move = 1 4.11639e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62887 | 0.62887 | 0.62887 | 0.0 | 85.07 Neigh | 0.026791 | 0.026791 | 0.026791 | 0.0 | 3.62 Comm | 0.021283 | 0.021283 | 0.021283 | 0.0 | 2.88 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.09 Other | | 0.06151 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988006 -384.85189 -384.85189 -25.485406 127.50529 -128.47947 -75.482034 -384.85189 0 988100 -384.85203 -384.85203 -1.4948312 -2.329087 -1.2735866 -0.88182009 -384.85203 0 988200 -384.85203 -384.85203 -0.023986677 -0.54296105 0.3811456 0.089855422 -384.85203 0 988300 -384.85203 -384.85203 0.34718569 0.76896689 0.37745561 -0.10486542 -384.85203 0 988400 -384.85203 -384.85203 -0.0098241396 -0.012554731 -0.00042573156 -0.016491956 -384.85203 0 988455 -384.85203 -384.85203 -0.0011311972 0.0081925188 0.0020461428 -0.013632253 -384.85203 0 Loop time of 0.423476 on 1 procs for 449 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.85189023 -384.852030928 -384.852030928 Force two-norm initial, final = 0.237456 1.93495e-05 Force max component initial, final = 0.154511 1.63952e-05 Final line search alpha, max atom move = 1 1.63952e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.367 | 0.367 | 0.367 | 0.0 | 86.66 Neigh | 0.0085471 | 0.0085471 | 0.0085471 | 0.0 | 2.02 Comm | 0.01173 | 0.01173 | 0.01173 | 0.0 | 2.77 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.10 Other | | 0.03572 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988455 -384.84708 -384.84708 16.171912 118.99187 -111.54437 41.06824 -384.84708 0 988500 -384.84715 -384.84715 0.036793631 2.3928298 -4.6658925 2.3834436 -384.84715 0 988600 -384.84715 -384.84715 -0.041419957 -0.1752181 0.43755486 -0.38659663 -384.84715 0 988700 -384.84715 -384.84715 -0.0203028 -0.021003135 -0.011370797 -0.028534468 -384.84715 0 988800 -384.84715 -384.84715 -7.9022544e-06 -8.8859138e-06 -1.8359902e-05 3.5390531e-06 -384.84715 0 988900 -384.84715 -384.84715 -5.5388606e-08 -6.666535e-08 -4.0036896e-08 -5.9463573e-08 -384.84715 0 988977 -384.84715 -384.84715 1.7204157e-09 -7.1056442e-09 8.0184333e-09 4.2484581e-09 -384.84715 0 Loop time of 0.5193 on 1 procs for 522 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.847081696 -384.847153279 -384.847153279 Force two-norm initial, final = 0.203074 1.56424e-11 Force max component initial, final = 0.143096 9.64517e-12 Final line search alpha, max atom move = 1 9.64517e-12 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45342 | 0.45342 | 0.45342 | 0.0 | 87.31 Neigh | 0.0048659 | 0.0048659 | 0.0048659 | 0.0 | 0.94 Comm | 0.014412 | 0.014412 | 0.014412 | 0.0 | 2.78 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.10 Other | | 0.04597 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 988977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988977 -384.82633 -384.82633 64.021928 101.27561 -86.214774 177.00495 -384.82633 0 989000 -384.82677 -384.82677 -3.6610243 10.982489 -15.016909 -6.9486525 -384.82677 0 989100 -384.82681 -384.82681 0.37812506 0.94101802 -0.03701859 0.23037577 -384.82681 0 989200 -384.82681 -384.82681 0.43529409 -0.007078575 0.9030511 0.40990975 -384.82681 0 989300 -384.82681 -384.82681 0.36805735 0.44923922 0.75185327 -0.096920423 -384.82681 0 989400 -384.82681 -384.82681 0.028412926 0.013233434 0.14928461 -0.07727927 -384.82681 0 989500 -384.82681 -384.82681 -0.0005314588 0.001482198 -0.0067466363 0.0036700619 -384.82681 0 989600 -384.82681 -384.82681 2.9271441e-05 3.7059487e-05 2.5442915e-05 2.5311922e-05 -384.82681 0 989655 -384.82681 -384.82681 2.0259291e-07 2.0656473e-07 -1.1798054e-06 1.5810194e-06 -384.82681 0 Loop time of 0.656406 on 1 procs for 678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.826330051 -384.826812502 -384.826812502 Force two-norm initial, final = 0.273101 3.27559e-09 Force max component initial, final = 0.212866 1.90114e-09 Final line search alpha, max atom move = 1 1.90114e-09 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56684 | 0.56684 | 0.56684 | 0.0 | 86.36 Neigh | 0.013766 | 0.013766 | 0.013766 | 0.0 | 2.10 Comm | 0.018562 | 0.018562 | 0.018562 | 0.0 | 2.83 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.10 Other | | 0.05648 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989655 -384.78971 -384.78971 113.99385 79.451919 -56.239312 318.76893 -384.78971 0 989700 -384.79105 -384.79105 4.2428673 0.97422736 3.5541496 8.2002249 -384.79105 0 989800 -384.79112 -384.79112 2.5057177 2.5579285 1.7658043 3.1934205 -384.79112 0 989900 -384.79113 -384.79113 -0.0087340608 -0.6994913 1.2520877 -0.57879857 -384.79113 0 990000 -384.79113 -384.79113 0.0055465105 0.0086973134 -0.018838583 0.026780801 -384.79113 0 990100 -384.79113 -384.79113 4.1770002e-06 0.00019232668 0.00010694484 -0.00028674051 -384.79113 0 990193 -384.79113 -384.79113 8.0277326e-08 -5.6107036e-07 -1.3951191e-07 9.4141424e-07 -384.79113 0 Loop time of 0.518874 on 1 procs for 538 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 = -384.789713736 -384.791126267 -384.791126267 Force two-norm initial, final = 0.414674 1.34702e-09 Force max component initial, final = 0.383384 1.13205e-09 Final line search alpha, max atom move = 1 1.13205e-09 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43646 | 0.43646 | 0.43646 | 0.0 | 84.12 Neigh | 0.024871 | 0.024871 | 0.024871 | 0.0 | 4.79 Comm | 0.015415 | 0.015415 | 0.015415 | 0.0 | 2.97 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.09 Other | | 0.04156 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990193 -384.74106 -384.74106 154.46374 48.638484 -25.733646 440.48637 -384.74106 0 990200 -384.74297 -384.74297 -1.3186641 -17.307339 6.3251716 7.0261748 -384.74297 0 990300 -384.74363 -384.74363 1.5453205 0.91615263 0.7670632 2.9527456 -384.74363 0 990400 -384.74364 -384.74364 -0.029637349 -0.031029665 -0.019683943 -0.038198439 -384.74364 0 990500 -384.74364 -384.74364 0.14113072 -0.1921751 0.048909322 0.56665792 -384.74364 0 990600 -384.74364 -384.74364 -0.020274437 0.057775447 -0.04113711 -0.077461646 -384.74364 0 990700 -384.74364 -384.74364 -0.00094209766 -0.00065088589 -0.00078889747 -0.0013865096 -384.74364 0 990762 -384.74364 -384.74364 4.6373301e-05 0.00011018189 0.0002215063 -0.00019256828 -384.74364 0 Loop time of 0.587899 on 1 procs for 569 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 = -384.741056039 -384.743643749 -384.743643749 Force two-norm initial, final = 0.553263 3.82969e-07 Force max component initial, final = 0.529858 2.66533e-07 Final line search alpha, max atom move = 1 2.66533e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48333 | 0.48333 | 0.48333 | 0.0 | 82.21 Neigh | 0.03782 | 0.03782 | 0.03782 | 0.0 | 6.43 Comm | 0.017529 | 0.017529 | 0.017529 | 0.0 | 2.98 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.10 Other | | 0.04855 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 87 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990762 -384.68437 -384.68437 185.54394 24.913351 1.2419568 530.47652 -384.68437 0 990800 -384.68784 -384.68784 -2.2054268 1.127335 -6.7282211 -1.0153942 -384.68784 0 990900 -384.688 -384.688 -0.91854598 -0.72779318 -2.0637174 0.035872666 -384.688 0 991000 -384.688 -384.688 1.6366764 1.186053 1.3647494 2.3592268 -384.688 0 991100 -384.688 -384.688 0.47157754 0.50752511 0.19396732 0.71324018 -384.688 0 991200 -384.68801 -384.68801 0.16545691 -0.17205709 0.28104359 0.38738422 -384.68801 0 991300 -384.68801 -384.68801 0.01877767 -0.043674744 -0.070591044 0.1705988 -384.68801 0 991400 -384.68801 -384.68801 0.034363822 0.030278982 0.040635436 0.032177048 -384.68801 0 991500 -384.68801 -384.68801 9.5193346e-06 0.00070565569 0.0014153566 -0.0020924543 -384.68801 0 991600 -384.68801 -384.68801 -1.8596911e-05 -5.2637975e-05 -2.5676146e-06 -5.8514194e-07 -384.68801 0 991644 -384.68801 -384.68801 1.462986e-07 2.6519142e-07 -4.514027e-07 6.2510708e-07 -384.68801 0 Loop time of 0.874735 on 1 procs for 882 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 = -384.684370525 -384.688005176 -384.688005176 Force two-norm initial, final = 0.661756 1.01607e-09 Force max component initial, final = 0.638247 7.51925e-10 Final line search alpha, max atom move = 1 7.51925e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74628 | 0.74628 | 0.74628 | 0.0 | 85.32 Neigh | 0.027898 | 0.027898 | 0.027898 | 0.0 | 3.19 Comm | 0.024999 | 0.024999 | 0.024999 | 0.0 | 2.86 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.09 Other | | 0.07456 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991644 -384.6246 -384.6246 202.1583 3.4578331 22.156476 580.8606 -384.6246 0 991700 -384.62871 -384.62871 -8.4709167 -10.406077 -3.9318756 -11.074797 -384.62871 0 991800 -384.62884 -384.62884 -0.31240571 -0.83151025 -0.16887402 0.063167154 -384.62884 0 991900 -384.62884 -384.62884 0.36338302 0.24754278 0.39116002 0.45144626 -384.62884 0 992000 -384.62884 -384.62884 0.286237 0.36972529 0.40082095 0.088164747 -384.62884 0 992100 -384.62884 -384.62884 -0.16506773 -0.18252121 -0.1019539 -0.21072808 -384.62884 0 992200 -384.62884 -384.62884 -0.0073250335 0.011810146 -0.016716208 -0.017069038 -384.62884 0 992300 -384.62884 -384.62884 -0.086537351 -0.073564154 -0.12300507 -0.063042829 -384.62884 0 992400 -384.62884 -384.62884 0.000322959 -0.001684342 0.00063727851 0.0020159405 -384.62884 0 992500 -384.62884 -384.62884 -2.5494337e-06 -3.6446204e-06 -4.5909777e-07 -3.5445829e-06 -384.62884 0 992600 -384.62884 -384.62884 -7.2894295e-09 -2.4352961e-08 1.3033171e-08 -1.0548498e-08 -384.62884 0 992691 -384.62884 -384.62884 -4.4757271e-10 1.5999877e-09 -2.8745185e-10 -2.655254e-09 -384.62884 0 Loop time of 0.993542 on 1 procs for 1047 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 = -384.624595529 -384.628841616 -384.628841616 Force two-norm initial, final = 0.723895 3.99617e-12 Force max component initial, final = 0.69906 3.19484e-12 Final line search alpha, max atom move = 1 3.19484e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84772 | 0.84772 | 0.84772 | 0.0 | 85.32 Neigh | 0.033722 | 0.033722 | 0.033722 | 0.0 | 3.39 Comm | 0.028287 | 0.028287 | 0.028287 | 0.0 | 2.85 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.10 Other | | 0.08266 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 79 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992691 -384.56569 -384.56569 205.65949 -12.265663 36.189192 593.05495 -384.56569 0 992700 -384.5689 -384.5689 -33.275402 -93.932691 42.227498 -48.121013 -384.5689 0 992800 -384.57 -384.57 -0.15630515 -2.9918657 0.50997715 2.0129731 -384.57 0 992900 -384.57003 -384.57003 -0.13544374 0.096872794 -0.47704265 -0.026161357 -384.57003 0 993000 -384.57003 -384.57003 -0.038577546 -0.078733493 0.033258007 -0.07025715 -384.57003 0 993100 -384.57003 -384.57003 0.004210195 0.0031796811 0.0051221493 0.0043287547 -384.57003 0 993121 -384.57003 -384.57003 -1.2792257e-05 -0.0007908105 -0.00089379645 0.0016462302 -384.57003 0 Loop time of 0.405532 on 1 procs for 430 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.565693488 -384.570032757 -384.570032757 Force two-norm initial, final = 0.739544 3.47055e-06 Force max component initial, final = 0.71396 1.98144e-06 Final line search alpha, max atom move = 1 1.98144e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33295 | 0.33295 | 0.33295 | 0.0 | 82.10 Neigh | 0.02872 | 0.02872 | 0.02872 | 0.0 | 7.08 Comm | 0.012037 | 0.012037 | 0.012037 | 0.0 | 2.97 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.09 Other | | 0.03136 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 72 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993121 -384.51051 -384.51051 198.30621 -22.057491 43.825978 573.15015 -384.51051 0 993200 -384.51446 -384.51446 6.1568447 -8.052375 10.372082 16.150827 -384.51446 0 993300 -384.51451 -384.51451 -1.116504 -0.17815281 -2.236567 -0.93479205 -384.51451 0 993400 -384.51451 -384.51451 -0.013968681 -0.0012624483 0.046259084 -0.08690268 -384.51451 0 993500 -384.51451 -384.51451 0.00052013069 0.00077782721 0.00089056417 -0.00010799931 -384.51451 0 993600 -384.51451 -384.51451 -1.4651017e-07 -8.7653128e-06 -2.6034288e-06 1.0929211e-05 -384.51451 0 993683 -384.51451 -384.51451 -8.7730134e-10 -8.3817269e-10 1.1112094e-09 -2.9049407e-09 -384.51451 0 Loop time of 0.55553 on 1 procs for 562 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.510513326 -384.514511281 -384.514511281 Force two-norm initial, final = 0.715366 4.69699e-12 Force max component initial, final = 0.690228 3.49772e-12 Final line search alpha, max atom move = 1 3.49772e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46083 | 0.46083 | 0.46083 | 0.0 | 82.95 Neigh | 0.032878 | 0.032878 | 0.032878 | 0.0 | 5.92 Comm | 0.016406 | 0.016406 | 0.016406 | 0.0 | 2.95 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.10 Other | | 0.04477 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993683 -384.5283 -384.5283 -47.202708 -17.540348 12.096767 -136.16454 -384.5283 0 993700 -384.52851 -384.52851 38.993021 64.603593 17.898748 34.476722 -384.52851 0 993800 -384.52854 -384.52854 -0.20853805 -1.360632 0.35327908 0.38173881 -384.52854 0 993900 -384.52854 -384.52854 -0.029025602 0.15138523 -0.38959439 0.15113235 -384.52854 0 994000 -384.52854 -384.52854 0.073746951 0.25193841 -0.0069197132 -0.023777846 -384.52854 0 994100 -384.52854 -384.52854 0.013186124 0.093572908 0.04410351 -0.098118046 -384.52854 0 994200 -384.52854 -384.52854 4.3814022e-05 -9.7356889e-05 -0.00012548213 0.00035428108 -384.52854 0 994300 -384.52854 -384.52854 0.0001342576 -9.0754833e-05 0.00019844635 0.00029508129 -384.52854 0 994400 -384.52854 -384.52854 2.3700315e-07 -1.8883146e-07 9.3521367e-07 -3.5372755e-08 -384.52854 0 994460 -384.52854 -384.52854 5.7574113e-08 6.5290095e-08 3.9300049e-08 6.8132195e-08 -384.52854 0 Loop time of 0.743788 on 1 procs for 777 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.528296016 -384.528542982 -384.528542982 Force two-norm initial, final = 0.171223 1.77411e-10 Force max component initial, final = 0.164034 8.20808e-11 Final line search alpha, max atom move = 1 8.20808e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64827 | 0.64827 | 0.64827 | 0.0 | 87.16 Neigh | 0.011419 | 0.011419 | 0.011419 | 0.0 | 1.54 Comm | 0.020376 | 0.020376 | 0.020376 | 0.0 | 2.74 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.10 Other | | 0.06287 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 994460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994460 -384.47599 -384.47599 177.80905 -33.495833 48.712473 518.21052 -384.47599 0 994500 -384.47901 -384.47901 20.716554 22.772255 25.566195 13.811212 -384.47901 0 994600 -384.47925 -384.47925 -0.0023738738 0.14390517 0.094640798 -0.24566759 -384.47925 0 994700 -384.47925 -384.47925 0.03813251 0.6995827 -0.3205923 -0.26459287 -384.47925 0 994800 -384.47925 -384.47925 -0.0014991713 -0.0010050786 -0.0028469489 -0.00064548643 -384.47925 0 994900 -384.47925 -384.47925 -1.8505495e-08 -1.2403635e-08 -2.105727e-08 -2.205558e-08 -384.47925 0 994969 -384.47925 -384.47925 7.1074811e-09 1.3593191e-08 8.7212443e-10 6.8571277e-09 -384.47925 0 Loop time of 0.546379 on 1 procs for 509 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.475990329 -384.479249347 -384.479249347 Force two-norm initial, final = 0.64825 1.88016e-11 Force max component initial, final = 0.624222 1.63821e-11 Final line search alpha, max atom move = 1 1.63821e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46766 | 0.46766 | 0.46766 | 0.0 | 85.59 Neigh | 0.023983 | 0.023983 | 0.023983 | 0.0 | 4.39 Comm | 0.014268 | 0.014268 | 0.014268 | 0.0 | 2.61 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.08 Other | | 0.03991 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994969 -384.43357 -384.43357 157.92081 -32.104686 46.661438 459.20566 -384.43357 0 995000 -384.4356 -384.4356 -26.154537 -21.600133 -38.274848 -18.588629 -384.4356 0 995100 -384.4358 -384.4358 0.96230197 4.8656627 -0.13547653 -1.8432803 -384.4358 0 995200 -384.43581 -384.43581 -0.00017269342 0.17118783 -0.039432725 -0.13227319 -384.43581 0 995300 -384.43581 -384.43581 0.0054445395 -0.05175276 -0.011940378 0.080026756 -384.43581 0 995400 -384.43581 -384.43581 0.0018333528 0.04824123 0.16362023 -0.2063614 -384.43581 0 995500 -384.43581 -384.43581 7.3030242e-05 6.4879614e-05 -0.00011525369 0.0002694648 -384.43581 0 995600 -384.43581 -384.43581 1.8964918e-06 9.56516e-06 1.4404003e-05 -1.8279687e-05 -384.43581 0 995700 -384.43581 -384.43581 8.3656245e-08 6.8291584e-07 -1.7848106e-07 -2.5346605e-07 -384.43581 0 995757 -384.43581 -384.43581 4.6317309e-09 6.9392907e-09 2.8718418e-09 4.0840601e-09 -384.43581 0 Loop time of 0.852515 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 = -384.433572729 -384.435805964 -384.435805964 Force two-norm initial, final = 0.5749 1.21828e-11 Force max component initial, final = 0.553319 8.36516e-12 Final line search alpha, max atom move = 1 8.36516e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72706 | 0.72706 | 0.72706 | 0.0 | 85.28 Neigh | 0.026025 | 0.026025 | 0.026025 | 0.0 | 3.05 Comm | 0.024211 | 0.024211 | 0.024211 | 0.0 | 2.84 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.10 Other | | 0.07422 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995757 -384.39781 -384.39781 134.0298 -29.370935 41.668101 389.79224 -384.39781 0 995800 -384.39957 -384.39957 17.472786 21.724822 10.390008 20.303528 -384.39957 0 995900 -384.39966 -384.39966 -3.1919528 1.6720284 -5.2056589 -6.0422278 -384.39966 0 996000 -384.39966 -384.39966 -0.60179363 -0.95233392 0.35596432 -1.2090113 -384.39966 0 996100 -384.39966 -384.39966 -0.19751484 -0.43193931 0.13769688 -0.2983021 -384.39966 0 996200 -384.39966 -384.39966 -0.0017099192 0.0047127008 -0.027053415 0.017210957 -384.39966 0 996300 -384.39966 -384.39966 -0.0055161712 0.0034233465 0.04716079 -0.06713265 -384.39966 0 996400 -384.39966 -384.39966 0.020650015 0.0029944259 0.015253724 0.043701894 -384.39966 0 996500 -384.39966 -384.39966 -0.00033176273 -0.00070707507 0.00036896203 -0.00065717514 -384.39966 0 996600 -384.39966 -384.39966 -6.8109745e-08 -1.2411574e-06 5.5822099e-07 4.7860713e-07 -384.39966 0 996700 -384.39966 -384.39966 -4.9563768e-09 -4.3748889e-08 -9.0185923e-09 3.7898351e-08 -384.39966 0 996770 -384.39966 -384.39966 -1.0872377e-08 -7.6890622e-09 -9.5212834e-09 -1.5406784e-08 -384.39966 0 Loop time of 1.10074 on 1 procs for 1013 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.397806631 -384.39965751 -384.39965751 Force two-norm initial, final = 0.488282 2.38003e-11 Force max component initial, final = 0.469815 1.85681e-11 Final line search alpha, max atom move = 1 1.85681e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93592 | 0.93592 | 0.93592 | 0.0 | 85.03 Neigh | 0.036775 | 0.036775 | 0.036775 | 0.0 | 3.34 Comm | 0.031222 | 0.031222 | 0.031222 | 0.0 | 2.84 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.10 Other | | 0.09552 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19507 ave 19507 max 19507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19507 Ave neighs/atom = 168.164 Neighbor list builds = 77 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996770 -384.36964 -384.36964 107.76446 -24.79113 34.688578 313.39594 -384.36964 0 996800 -384.37074 -384.37074 28.506304 55.6365 -7.2418746 37.124286 -384.37074 0 996900 -384.37084 -384.37084 -0.6499082 -1.4442431 1.3230453 -1.8285268 -384.37084 0 997000 -384.37084 -384.37084 -0.1977464 -0.31405229 -0.44308251 0.16389559 -384.37084 0 997100 -384.37084 -384.37084 -0.047176217 -0.16208089 -0.030953602 0.051505838 -384.37084 0 997200 -384.37084 -384.37084 -0.0007242669 -0.058387084 0.010817458 0.045396826 -384.37084 0 997292 -384.37084 -384.37084 -0.0077691466 -0.0087827904 -0.001016299 -0.01350835 -384.37084 0 Loop time of 0.628068 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 = -384.369636047 -384.370839929 -384.370839929 Force two-norm initial, final = 0.392762 1.96998e-05 Force max component initial, final = 0.37783 1.62846e-05 Final line search alpha, max atom move = 1 1.62846e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51695 | 0.51695 | 0.51695 | 0.0 | 82.31 Neigh | 0.03762 | 0.03762 | 0.03762 | 0.0 | 5.99 Comm | 0.018875 | 0.018875 | 0.018875 | 0.0 | 3.01 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.10 Other | | 0.05389 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997292 -384.34865 -384.34865 80.86554 -19.168431 26.463756 235.3013 -384.34865 0 997300 -384.34914 -384.34914 19.339819 23.884882 15.011718 19.122858 -384.34914 0 997400 -384.34933 -384.34933 -1.1105209 -4.6723131 2.1402164 -0.79946614 -384.34933 0 997500 -384.34934 -384.34934 -0.28235039 -0.51285244 0.10102315 -0.43522187 -384.34934 0 997600 -384.34934 -384.34934 -0.062459921 -0.1204594 -0.014613335 -0.05230703 -384.34934 0 997700 -384.34934 -384.34934 0.029473987 0.021324718 0.024348024 0.042749218 -384.34934 0 997800 -384.34934 -384.34934 -0.00034366808 0.0055161423 -0.008389649 0.0018425024 -384.34934 0 997900 -384.34934 -384.34934 -0.00060792459 -0.00064648303 -0.00080463048 -0.00037266027 -384.34934 0 998000 -384.34934 -384.34934 4.5436467e-07 -6.2586731e-05 -7.3927087e-05 0.00013787691 -384.34934 0 998100 -384.34934 -384.34934 2.8779485e-09 1.5687618e-08 1.5270859e-08 -2.2324632e-08 -384.34934 0 998102 -384.34934 -384.34934 2.3712195e-07 2.9346639e-07 9.201091e-08 3.2588856e-07 -384.34934 0 Loop time of 0.909316 on 1 procs for 810 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.348653654 -384.349335487 -384.349335487 Force two-norm initial, final = 0.294883 5.43261e-10 Force max component initial, final = 0.283738 3.92954e-10 Final line search alpha, max atom move = 1 3.92954e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76846 | 0.76846 | 0.76846 | 0.0 | 84.51 Neigh | 0.034796 | 0.034796 | 0.034796 | 0.0 | 3.83 Comm | 0.026095 | 0.026095 | 0.026095 | 0.0 | 2.87 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.10 Other | | 0.07887 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 66 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998102 -384.33505 -384.33505 52.682168 -13.123773 17.366961 153.80332 -384.33505 0 998200 -384.33534 -384.33534 -1.0685859 -1.7103152 -1.0367991 -0.45864332 -384.33534 0 998300 -384.33534 -384.33534 -0.15042475 -0.32066742 -0.11804197 -0.012564872 -384.33534 0 998400 -384.33534 -384.33534 -0.073088152 -0.0076326255 -0.18917179 -0.022460039 -384.33534 0 998500 -384.33534 -384.33534 0.027914162 0.14259095 0.17602367 -0.23487214 -384.33534 0 998600 -384.33534 -384.33534 0.0011843207 0.0017364986 0.0017522645 6.4198907e-05 -384.33534 0 998700 -384.33534 -384.33534 0.00028307359 0.00025587255 0.00026673135 0.00032661687 -384.33534 0 998768 -384.33534 -384.33534 1.1947979e-05 -1.8093971e-05 4.4936675e-05 9.0012328e-06 -384.33534 0 Loop time of 0.813599 on 1 procs for 666 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.335047384 -384.335344261 -384.335344261 Force two-norm initial, final = 0.192837 5.96837e-08 Force max component initial, final = 0.185493 5.42007e-08 Final line search alpha, max atom move = 1 5.42007e-08 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70273 | 0.70273 | 0.70273 | 0.0 | 86.37 Neigh | 0.02303 | 0.02303 | 0.02303 | 0.0 | 2.83 Comm | 0.021198 | 0.021198 | 0.021198 | 0.0 | 2.61 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.09 Other | | 0.06582 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998768 -384.32826 -384.32826 26.468106 -3.9939343 8.7050415 74.69321 -384.32826 0 998800 -384.32833 -384.32833 0.12557995 1.2893887 -0.31474776 -0.59790105 -384.32833 0 998900 -384.32834 -384.32834 1.6172857 0.86012168 2.2303781 1.7613573 -384.32834 0 999000 -384.32834 -384.32834 0.11732443 0.18171231 0.11925152 0.051009467 -384.32834 0 999100 -384.32834 -384.32834 -0.00032532446 -0.0016571747 0.0032406535 -0.0025594522 -384.32834 0 999200 -384.32834 -384.32834 3.7169451e-06 3.9239095e-06 4.2459161e-06 2.9810097e-06 -384.32834 0 999300 -384.32834 -384.32834 2.7801784e-09 -1.1913503e-08 9.4384212e-09 1.0815617e-08 -384.32834 0 999340 -384.32834 -384.32834 4.8009574e-09 -2.0915404e-09 9.4308986e-09 7.0635139e-09 -384.32834 0 Loop time of 0.63157 on 1 procs for 572 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.328262715 -384.328335897 -384.328335897 Force two-norm initial, final = 0.0935516 1.66103e-11 Force max component initial, final = 0.0900928 1.13758e-11 Final line search alpha, max atom move = 1 1.13758e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54681 | 0.54681 | 0.54681 | 0.0 | 86.58 Neigh | 0.0095248 | 0.0095248 | 0.0095248 | 0.0 | 1.51 Comm | 0.017667 | 0.017667 | 0.017667 | 0.0 | 2.80 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.10 Other | | 0.05679 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 999340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999340 -384.32878 -384.32878 -1.5414415 2.2733945 -0.75513917 -6.1425798 -384.32878 0 999400 -384.32879 -384.32879 2.1173818 3.7111222 1.8353793 0.80564385 -384.32879 0 999500 -384.32879 -384.32879 0.0055070046 0.09835964 -0.085052411 0.0032137847 -384.32879 0 999600 -384.32879 -384.32879 0.0094788799 -0.0363297 0.06002531 0.0047410303 -384.32879 0 999622 -384.32879 -384.32879 -0.0050931874 0.021774849 -0.006132931 -0.03092148 -384.32879 0 Loop time of 0.296566 on 1 procs for 282 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.328781936 -384.32878975 -384.32878975 Force two-norm initial, final = 0.0107102 5.66873e-05 Force max component initial, final = 0.0074094 3.72987e-05 Final line search alpha, max atom move = 1 3.72987e-05 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25917 | 0.25917 | 0.25917 | 0.0 | 87.39 Neigh | 0.003206 | 0.003206 | 0.003206 | 0.0 | 1.08 Comm | 0.0080345 | 0.0080345 | 0.0080345 | 0.0 | 2.71 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.02 Modify | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.10 Other | | 0.02581 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 999622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999622 -384.33658 -384.33658 -29.002345 8.5456438 -10.248274 -85.304407 -384.33658 0 999700 -384.33668 -384.33668 0.90060837 -2.7201033 2.2238166 3.1981118 -384.33668 0 999800 -384.33668 -384.33668 0.062483122 -0.33275671 -0.58070184 1.1009079 -384.33668 0 999900 -384.33668 -384.33668 0.59258365 0.37356876 0.96542113 0.43876105 -384.33668 0 1000000 -384.33668 -384.33668 -0.051533877 0.09195077 -0.081086429 -0.16546597 -384.33668 0 1000100 -384.33668 -384.33668 -0.0028244611 0.00026976563 -0.0051901354 -0.0035530136 -384.33668 0 1000200 -384.33668 -384.33668 -3.3719565e-05 -5.6834714e-05 -4.5422379e-07 -4.3869758e-05 -384.33668 0 1000265 -384.33668 -384.33668 -2.7196093e-05 -3.1836869e-05 -8.6015767e-05 3.6264357e-05 -384.33668 0 Loop time of 0.714089 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 = -384.336580971 -384.336681422 -384.336681422 Force two-norm initial, final = 0.107381 1.212e-07 Force max component initial, final = 0.102897 1.03749e-07 Final line search alpha, max atom move = 1 1.03749e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62085 | 0.62085 | 0.62085 | 0.0 | 86.94 Neigh | 0.0088215 | 0.0088215 | 0.0088215 | 0.0 | 1.24 Comm | 0.019627 | 0.019627 | 0.019627 | 0.0 | 2.75 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.10 Other | | 0.06393 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000265 -384.3519 -384.3519 -56.608605 14.405684 -19.702155 -164.52934 -384.3519 0 1000300 -384.35222 -384.35222 -5.8124673 -24.577084 18.820907 -11.681225 -384.35222 0 1000400 -384.35225 -384.35225 -0.83651965 -0.51673778 -0.63674131 -1.3560799 -384.35225 0 1000500 -384.35225 -384.35225 0.046874068 0.1003677 -0.12582641 0.16608092 -384.35225 0 1000600 -384.35225 -384.35225 0.014744855 -0.063800291 0.0041701075 0.10386475 -384.35225 0 1000700 -384.35225 -384.35225 -0.022620153 -0.025967674 -0.024279554 -0.01761323 -384.35225 0 1000800 -384.35225 -384.35225 -0.00016890739 -0.00023720575 -0.00018857341 -8.0942998e-05 -384.35225 0 1000900 -384.35225 -384.35225 3.9252264e-09 4.6051245e-08 4.1783311e-08 -7.6058876e-08 -384.35225 0 1000950 -384.35225 -384.35225 1.0801354e-09 -1.3532909e-09 -2.0510804e-09 6.6447775e-09 -384.35225 0 Loop time of 0.73953 on 1 procs for 685 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.351897313 -384.352254098 -384.352254098 Force two-norm initial, final = 0.206424 1.6624e-11 Force max component initial, final = 0.198448 8.01492e-12 Final line search alpha, max atom move = 1 8.01492e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63424 | 0.63424 | 0.63424 | 0.0 | 85.76 Neigh | 0.019162 | 0.019162 | 0.019162 | 0.0 | 2.59 Comm | 0.020671 | 0.020671 | 0.020671 | 0.0 | 2.80 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.10 Other | | 0.06458 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000950 -384.37498 -384.37498 -84.086059 17.295985 -28.200717 -241.35345 -384.37498 0 1001000 -384.37571 -384.37571 6.7157523 7.6238473 13.250276 -0.7268663 -384.37571 0 1001100 -384.37574 -384.37574 1.4321689 -0.90655565 3.7244842 1.4785781 -384.37574 0 1001200 -384.37574 -384.37574 -0.0089066515 0.71986666 -0.30187248 -0.44471414 -384.37574 0 1001300 -384.37574 -384.37574 0.57583958 0.8511953 0.14568357 0.73063987 -384.37574 0 1001400 -384.37574 -384.37574 -0.014695241 -0.021342568 -0.0085127633 -0.01423039 -384.37574 0 1001500 -384.37574 -384.37574 -2.5280977e-06 -9.1791841e-06 5.3796152e-06 -3.7847243e-06 -384.37574 0 1001600 -384.37574 -384.37574 -1.2774367e-07 -1.5403135e-06 -5.5024384e-07 1.7073263e-06 -384.37574 0 1001699 -384.37574 -384.37574 1.7621381e-09 -3.0473793e-09 -5.2867498e-10 8.8624684e-09 -384.37574 0 Loop time of 0.996369 on 1 procs for 749 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.374978389 -384.375738884 -384.375738884 Force two-norm initial, final = 0.302182 1.6313e-11 Force max component initial, final = 0.291076 1.06888e-11 Final line search alpha, max atom move = 1 1.06888e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83623 | 0.83623 | 0.83623 | 0.0 | 83.93 Neigh | 0.032181 | 0.032181 | 0.032181 | 0.0 | 3.23 Comm | 0.024046 | 0.024046 | 0.024046 | 0.0 | 2.41 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.08 Other | | 0.1029 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001699 -384.4052 -384.4052 -107.79686 21.02865 -35.03055 -309.38867 -384.4052 0 1001700 -384.40526 -384.40526 92.465303 154.73644 121.30428 1.3551899 -384.40526 0 1001800 -384.40647 -384.40647 2.646196 2.0559604 4.4686723 1.4139554 -384.40647 0 1001900 -384.40648 -384.40648 0.10771057 0.11166586 0.11463208 0.096833768 -384.40648 0 1002000 -384.40648 -384.40648 -0.023179784 -0.011154336 -0.040989377 -0.01739564 -384.40648 0 1002027 -384.40648 -384.40648 -0.0020693196 0.0037325412 0.0056815956 -0.015622096 -384.40648 0 Loop time of 0.466074 on 1 procs for 328 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.405204766 -384.406481876 -384.406481876 Force two-norm initial, final = 0.387317 2.07123e-05 Force max component initial, final = 0.373063 1.88386e-05 Final line search alpha, max atom move = 1 1.88386e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37592 | 0.37592 | 0.37592 | 0.0 | 80.66 Neigh | 0.045279 | 0.045279 | 0.045279 | 0.0 | 9.72 Comm | 0.011913 | 0.011913 | 0.011913 | 0.0 | 2.56 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.08 Other | | 0.03249 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002027 -384.44257 -384.44257 -130.17776 23.951028 -40.848773 -373.63553 -384.44257 0 1002100 -384.44442 -384.44442 4.9713037 -4.6156959 9.4665971 10.06301 -384.44442 0 1002200 -384.44446 -384.44446 -0.72496913 -0.1451165 -0.83147418 -1.1983167 -384.44446 0 1002300 -384.44446 -384.44446 0.36267435 0.34814474 0.18450317 0.55537516 -384.44446 0 1002400 -384.44446 -384.44446 1.1108236 0.99016199 1.1551039 1.187205 -384.44446 0 1002500 -384.44446 -384.44446 -0.087628258 -0.12427058 -0.14062631 0.0020121095 -384.44446 0 1002600 -384.44446 -384.44446 0.061593034 0.014759803 0.16947442 0.0005448733 -384.44446 0 1002700 -384.44446 -384.44446 -0.0076452844 -0.0076379124 -0.0031530152 -0.012144926 -384.44446 0 1002800 -384.44446 -384.44446 0.00048405755 0.00055764866 0.00041833878 0.0004761852 -384.44446 0 1002900 -384.44446 -384.44446 4.5282804e-06 3.7936629e-05 -2.1415602e-05 -2.9361855e-06 -384.44446 0 1003000 -384.44446 -384.44446 -4.3377958e-09 1.918377e-08 -3.04338e-08 -1.7633583e-09 -384.44446 0 1003085 -384.44446 -384.44446 -1.4987103e-08 -1.5555514e-08 -9.6804324e-09 -1.9725363e-08 -384.44446 0 Loop time of 1.01783 on 1 procs for 1058 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.442568389 -384.444458587 -384.444458587 Force two-norm initial, final = 0.467551 3.40014e-11 Force max component initial, final = 0.450433 2.3782e-11 Final line search alpha, max atom move = 1 2.3782e-11 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88147 | 0.88147 | 0.88147 | 0.0 | 86.60 Neigh | 0.023913 | 0.023913 | 0.023913 | 0.0 | 2.35 Comm | 0.027812 | 0.027812 | 0.027812 | 0.0 | 2.73 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.09 Other | | 0.08346 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003085 -384.48652 -384.48652 -149.08646 26.515503 -44.39767 -429.37722 -384.48652 0 1003100 -384.48864 -384.48864 7.7853473 21.383719 -11.871554 13.843877 -384.48864 0 1003137 -384.48916 -384.48916 16.997846 60.768987 12.70498 -22.480429 -384.48916 0 Loop time of 0.0770199 on 1 procs for 52 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.486519078 -384.489157748 -384.489157748 Force two-norm initial, final = 0.537076 0.0802916 Force max component initial, final = 0.517496 0.0732118 Final line search alpha, max atom move = 1.0421e-06 7.62939e-08 Iterations, force evaluations = 52 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05823 | 0.05823 | 0.05823 | 0.0 | 75.60 Neigh | 0.010535 | 0.010535 | 0.010535 | 0.0 | 13.68 Comm | 0.002578 | 0.002578 | 0.002578 | 0.0 | 3.35 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.09 Other | | 0.005593 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003137 -384.53608 -384.53608 -146.29366 86.729963 -32.307022 -493.30394 -384.53608 0 1003200 -384.53941 -384.53941 -7.8245993 -19.245298 10.889688 -15.118188 -384.53941 0 1003300 -384.5396 -384.5396 1.6183397 5.0879355 -0.39426073 0.16134442 -384.5396 0 1003400 -384.5396 -384.5396 -0.54195529 0.90956071 -0.64961145 -1.8858151 -384.5396 0 1003500 -384.5396 -384.5396 0.28148888 0.087787716 0.027167842 0.72951109 -384.5396 0 1003600 -384.53961 -384.53961 0.077693056 0.30142137 0.35580211 -0.42414431 -384.53961 0 1003700 -384.53961 -384.53961 0.17620639 0.26753557 0.27205051 -0.010966908 -384.53961 0 1003800 -384.53961 -384.53961 0.31429167 0.23272854 0.092797469 0.617349 -384.53961 0 1003900 -384.53961 -384.53961 -0.0077235324 -0.011679961 -0.011392854 -9.7782308e-05 -384.53961 0 1004000 -384.53961 -384.53961 0.0032151117 0.0044127881 0.0033657759 0.001866771 -384.53961 0 1004098 -384.53961 -384.53961 1.7615677e-05 2.9318433e-05 2.7521132e-05 -3.9925346e-06 -384.53961 0 Loop time of 0.982634 on 1 procs for 961 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.536080047 -384.539605222 -384.539605222 Force two-norm initial, final = 0.622982 5.14466e-08 Force max component initial, final = 0.594357 3.53042e-08 Final line search alpha, max atom move = 1 3.53042e-08 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82237 | 0.82237 | 0.82237 | 0.0 | 83.69 Neigh | 0.050251 | 0.050251 | 0.050251 | 0.0 | 5.11 Comm | 0.028931 | 0.028931 | 0.028931 | 0.0 | 2.94 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.09 Other | | 0.07999 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 110 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004098 -384.59113 -384.59113 -175.50694 18.327851 -42.953645 -501.89502 -384.59113 0 1004100 -384.59134 -384.59134 -46.221091 -67.193841 -74.235081 2.7656476 -384.59134 0 1004200 -384.59466 -384.59466 -12.264085 2.7905895 -23.735797 -15.847048 -384.59466 0 1004300 -384.59471 -384.59471 0.080308464 0.22955334 0.054051582 -0.042679532 -384.59471 0 1004400 -384.59471 -384.59471 0.447465 -0.040144933 0.9109444 0.47159553 -384.59471 0 1004500 -384.59471 -384.59471 -0.0049617855 0.14503433 -0.096161461 -0.063758221 -384.59471 0 1004600 -384.59471 -384.59471 -0.030201491 -0.028733434 -0.040438185 -0.021432853 -384.59471 0 1004700 -384.59471 -384.59471 -0.074361309 -0.12238391 -0.021172642 -0.079527372 -384.59471 0 1004800 -384.59471 -384.59471 -0.01013521 -0.0071212745 -0.011510469 -0.011773885 -384.59471 0 1004900 -384.59471 -384.59471 -3.462481e-06 -0.00036605434 0.00026468111 9.0985787e-05 -384.59471 0 1005000 -384.59471 -384.59471 -5.0383651e-07 -1.2101747e-05 1.6282108e-05 -5.6918707e-06 -384.59471 0 1005010 -384.59471 -384.59471 -3.3518078e-05 -1.8065225e-05 -4.9617542e-05 -3.2871466e-05 -384.59471 0 Loop time of 0.946885 on 1 procs for 912 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.591127894 -384.594709519 -384.594709519 Force two-norm initial, final = 0.626619 7.49845e-08 Force max component initial, final = 0.604527 5.97462e-08 Final line search alpha, max atom move = 1 5.97462e-08 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79851 | 0.79851 | 0.79851 | 0.0 | 84.33 Neigh | 0.041756 | 0.041756 | 0.041756 | 0.0 | 4.41 Comm | 0.027539 | 0.027539 | 0.027539 | 0.0 | 2.91 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.02 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.09 Other | | 0.078 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005010 -384.64808 -384.64808 -177.87089 9.3291475 -35.273004 -507.6688 -384.64808 0 1005100 -384.65175 -384.65175 -8.1481342 7.8186438 -9.1896382 -23.073408 -384.65175 0 1005200 -384.6518 -384.6518 0.046044776 0.35412604 0.14733073 -0.36332245 -384.6518 0 1005300 -384.6518 -384.6518 -0.022249602 -0.021934168 -0.041616368 -0.0031982691 -384.6518 0 1005400 -384.6518 -384.6518 0.0020616359 0.0011338753 0.0031709362 0.0018800963 -384.6518 0 1005500 -384.6518 -384.6518 1.5207537e-08 2.2329872e-07 7.0652861e-08 -2.4832897e-07 -384.6518 0 1005575 -384.6518 -384.6518 5.2038566e-09 7.9183341e-09 3.3844197e-09 4.3088159e-09 -384.6518 0 Loop time of 0.575582 on 1 procs for 565 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.648076059 -384.651798021 -384.651798021 Force two-norm initial, final = 0.633143 1.18688e-11 Force max component initial, final = 0.611283 9.52929e-12 Final line search alpha, max atom move = 1 9.52929e-12 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47467 | 0.47467 | 0.47467 | 0.0 | 82.47 Neigh | 0.038448 | 0.038448 | 0.038448 | 0.0 | 6.68 Comm | 0.016819 | 0.016819 | 0.016819 | 0.0 | 2.92 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.09 Other | | 0.04503 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005575 -384.70407 -384.70407 -170.54112 -4.5559039 -21.695452 -485.372 -384.70407 0 1005600 -384.70714 -384.70714 -58.909609 -35.784561 -50.980955 -89.963313 -384.70714 0 1005700 -384.70751 -384.70751 3.6136414 0.5514858 6.5841098 3.7053286 -384.70751 0 1005800 -384.70752 -384.70752 1.0743477 2.0154252 -0.11217893 1.3197968 -384.70752 0 1005900 -384.70752 -384.70752 0.12069988 0.21029888 -0.046816089 0.19861686 -384.70752 0 1006000 -384.70752 -384.70752 0.18159243 0.017258184 0.1417592 0.38575991 -384.70752 0 1006100 -384.70752 -384.70752 -0.12356897 -0.099361648 -0.1000162 -0.17132905 -384.70752 0 1006200 -384.70752 -384.70752 0.066685583 0.13577629 -0.066448867 0.13072932 -384.70752 0 1006300 -384.70752 -384.70752 0.0056294194 0.0040700589 0.0028853066 0.0099328927 -384.70752 0 1006400 -384.70752 -384.70752 0.0015567866 -0.00031756146 0.0027947873 0.0021931341 -384.70752 0 1006500 -384.70752 -384.70752 -0.0027357042 -0.0050502678 0.0025042908 -0.0056611357 -384.70752 0 1006600 -384.70752 -384.70752 0.00021893371 0.001100395 -0.0011615627 0.00071796889 -384.70752 0 1006700 -384.70752 -384.70752 1.715394e-06 -5.7175403e-05 4.0947432e-05 2.1374153e-05 -384.70752 0 1006800 -384.70752 -384.70752 1.0767624e-07 5.68682e-08 4.837433e-08 2.1778619e-07 -384.70752 0 1006900 -384.70752 -384.70752 -9.225239e-11 -5.2561101e-09 -4.2614111e-09 9.240764e-09 -384.70752 0 1006920 -384.70752 -384.70752 2.9084965e-09 -1.6715727e-08 8.0218463e-09 1.741937e-08 -384.70752 0 Loop time of 1.42903 on 1 procs for 1345 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.704067164 -384.707516052 -384.707516052 Force two-norm initial, final = 0.604842 3.38585e-11 Force max component initial, final = 0.584251 2.09727e-11 Final line search alpha, max atom move = 1 2.09727e-11 Iterations, force evaluations = 1345 2690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2314 | 1.2314 | 1.2314 | 0.0 | 86.17 Neigh | 0.033436 | 0.033436 | 0.033436 | 0.0 | 2.34 Comm | 0.03963 | 0.03963 | 0.03963 | 0.0 | 2.77 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.02 Modify | 0.0013514 | 0.0013514 | 0.0013514 | 0.0 | 0.09 Other | | 0.123 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006920 -384.75529 -384.75529 -153.1714 -25.317566 -1.7290575 -432.46757 -384.75529 0 1007000 -384.75868 -384.75868 -20.118254 4.895508 -24.554396 -40.695873 -384.75868 0 1007100 -384.75873 -384.75873 0.94342701 -1.5466221 2.2104133 2.1664898 -384.75873 0 1007200 -384.75874 -384.75874 0.65740653 -0.55573287 0.29239239 2.2355601 -384.75874 0 1007300 -384.75874 -384.75874 0.16273908 0.45692241 -0.61714077 0.6484356 -384.75874 0 1007400 -384.75874 -384.75874 0.013704343 -0.062673452 0.049406411 0.05438007 -384.75874 0 1007500 -384.75874 -384.75874 0.002319201 0.0049098343 0.005365919 -0.0033181503 -384.75874 0 1007514 -384.75874 -384.75874 0.00038573418 0.0031150753 -0.0011135923 -0.0008442805 -384.75874 0 Loop time of 0.655315 on 1 procs for 594 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.755285478 -384.758735978 -384.758735978 Force two-norm initial, final = 0.5395 5.7766e-06 Force max component initial, final = 0.520419 3.74701e-06 Final line search alpha, max atom move = 1 3.74701e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55548 | 0.55548 | 0.55548 | 0.0 | 84.76 Neigh | 0.024108 | 0.024108 | 0.024108 | 0.0 | 3.68 Comm | 0.018761 | 0.018761 | 0.018761 | 0.0 | 2.86 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.10 Other | | 0.05622 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007514 -384.79743 -384.79743 -122.14785 -48.383591 25.981838 -344.04181 -384.79743 0 1007600 -384.79932 -384.79932 -3.9251189 -1.9392964 -0.97048694 -8.8655735 -384.79932 0 1007700 -384.79936 -384.79936 -0.059946081 0.027295885 0.11169806 -0.31883219 -384.79936 0 1007800 -384.79936 -384.79936 0.33609071 0.20803416 0.32523387 0.4750041 -384.79936 0 1007900 -384.79936 -384.79936 0.30377699 0.398729 0.065843189 0.44675878 -384.79936 0 1008000 -384.79936 -384.79936 -0.23465626 -0.36716768 0.18044073 -0.51724183 -384.79936 0 1008100 -384.79936 -384.79936 0.015588419 -0.10444812 0.048801585 0.10241179 -384.79936 0 1008200 -384.79936 -384.79936 0.00057902537 -0.028620101 0.037511824 -0.0071546473 -384.79936 0 1008300 -384.79936 -384.79936 -0.00010869925 -0.0011034441 0.0018388003 -0.0010614539 -384.79936 0 1008400 -384.79936 -384.79936 2.5262837e-07 2.5420254e-06 -1.7285565e-07 -1.6112846e-06 -384.79936 0 1008489 -384.79936 -384.79936 -2.971373e-07 -3.1055033e-07 -9.088636e-09 -5.7177294e-07 -384.79936 0 Loop time of 1.13119 on 1 procs for 975 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 = -384.797432924 -384.799359526 -384.799359526 Force two-norm initial, final = 0.433858 9.67166e-10 Force max component initial, final = 0.413907 6.88011e-10 Final line search alpha, max atom move = 1 6.88011e-10 Iterations, force evaluations = 975 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94656 | 0.94656 | 0.94656 | 0.0 | 83.68 Neigh | 0.053372 | 0.053372 | 0.053372 | 0.0 | 4.72 Comm | 0.032585 | 0.032585 | 0.032585 | 0.0 | 2.88 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.10 Other | | 0.0974 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008489 -384.8253 -384.8253 -81.275572 -73.620141 57.190408 -227.39698 -384.8253 0 1008500 -384.82589 -384.82589 -29.282911 -32.41979 -16.724506 -38.704438 -384.82589 0 1008600 -384.82608 -384.82608 1.8406661 0.74600448 7.8818222 -3.1058283 -384.82608 0 1008700 -384.82608 -384.82608 -0.018511872 -0.20399005 -0.4951212 0.64357563 -384.82608 0 1008800 -384.82608 -384.82608 -0.010015119 0.023647444 0.000912251 -0.054605053 -384.82608 0 1008900 -384.82608 -384.82608 -0.003156286 -0.0028734799 -0.003343447 -0.003251931 -384.82608 0 1009000 -384.82608 -384.82608 -6.0872625e-07 1.1386066e-06 2.0672513e-06 -5.0320367e-06 -384.82608 0 1009087 -384.82608 -384.82608 -3.1023297e-08 -5.3566263e-08 -3.396907e-08 -5.5345571e-09 -384.82608 0 Loop time of 0.640604 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.825304777 -384.826083897 -384.826083897 Force two-norm initial, final = 0.305022 7.73597e-11 Force max component initial, final = 0.273523 6.4426e-11 Final line search alpha, max atom move = 1 6.4426e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52886 | 0.52886 | 0.52886 | 0.0 | 82.56 Neigh | 0.040361 | 0.040361 | 0.040361 | 0.0 | 6.30 Comm | 0.018968 | 0.018968 | 0.018968 | 0.0 | 2.96 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.09 Other | | 0.0517 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009087 -384.83759 -384.83759 -37.093101 -98.331159 83.303158 -96.251304 -384.83759 0 1009100 -384.83772 -384.83772 13.40341 39.879245 -17.278732 17.609718 -384.83772 0 1009200 -384.83776 -384.83776 -0.96136427 -0.77177849 -2.9529992 0.84068491 -384.83776 0 1009300 -384.83776 -384.83776 -0.15473474 0.0499549 -0.60256687 0.088407735 -384.83776 0 1009400 -384.83776 -384.83776 -0.10592226 -0.082598613 -0.12278154 -0.11238661 -384.83776 0 1009500 -384.83776 -384.83776 -0.018152089 0.0049820381 -0.10866427 0.049225966 -384.83776 0 1009600 -384.83776 -384.83776 -0.0027417215 -0.0094692284 -0.0084479549 0.0096920189 -384.83776 0 1009700 -384.83776 -384.83776 -0.00011502441 0.00090289721 -0.0010369655 -0.00021100495 -384.83776 0 1009800 -384.83776 -384.83776 -0.00075704543 -6.068004e-05 8.6431989e-05 -0.0022968882 -384.83776 0 1009900 -384.83776 -384.83776 -1.8042914e-07 -1.3916926e-07 -2.0232316e-07 -1.99795e-07 -384.83776 0 1009960 -384.83776 -384.83776 -5.2038309e-09 -2.9236691e-09 -6.291867e-09 -6.3959566e-09 -384.83776 0 Loop time of 0.830961 on 1 procs for 873 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.837588468 -384.837759524 -384.837759524 Force two-norm initial, final = 0.196383 1.4405e-11 Force max component initial, final = 0.118263 7.69281e-12 Final line search alpha, max atom move = 1 7.69281e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72703 | 0.72703 | 0.72703 | 0.0 | 87.49 Neigh | 0.012075 | 0.012075 | 0.012075 | 0.0 | 1.45 Comm | 0.022379 | 0.022379 | 0.022379 | 0.0 | 2.69 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.10 Other | | 0.06847 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1009960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009960 -384.83364 -384.83364 11.281854 -114.13272 110.90778 37.0705 -384.83364 0 1010000 -384.83371 -384.83371 -2.2520788 0.99219474 -6.0197946 -1.7286365 -384.83371 0 1010100 -384.83371 -384.83371 0.54023766 0.72546617 0.38582513 0.50942167 -384.83371 0 1010165 -384.83371 -384.83371 -0.0072244594 0.0085350747 -0.074492097 0.044283644 -384.83371 0 Loop time of 0.21967 on 1 procs for 205 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.833641293 -384.833709029 -384.833709029 Force two-norm initial, final = 0.197229 0.00011389 Force max component initial, final = 0.137261 8.95698e-05 Final line search alpha, max atom move = 1 8.95698e-05 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1875 | 0.1875 | 0.1875 | 0.0 | 85.36 Neigh | 0.00683 | 0.00683 | 0.00683 | 0.0 | 3.11 Comm | 0.0063581 | 0.0063581 | 0.0063581 | 0.0 | 2.89 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.10 Other | | 0.01871 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010165 -384.81654 -384.81654 51.717493 -120.65996 128.99386 146.81857 -384.81654 0 1010200 -384.81687 -384.81687 -1.6455416 -4.6715014 -3.6101076 3.3449843 -384.81687 0 1010300 -384.81689 -384.81689 -0.27818888 -0.77075276 -0.076272071 0.01245818 -384.81689 0 1010400 -384.81689 -384.81689 -0.26948676 -0.29467072 -0.19357451 -0.32021505 -384.81689 0 1010500 -384.81689 -384.81689 -0.00019576864 0.00024390604 -0.00030396138 -0.00052725059 -384.81689 0 1010534 -384.81689 -384.81689 -1.4187049e-06 -6.9112249e-05 -6.0010986e-05 0.00012486712 -384.81689 0 Loop time of 0.369183 on 1 procs for 369 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.816544358 -384.816890777 -384.816890777 Force two-norm initial, final = 0.280549 1.92139e-07 Force max component initial, final = 0.176573 1.5016e-07 Final line search alpha, max atom move = 1 1.5016e-07 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31154 | 0.31154 | 0.31154 | 0.0 | 84.39 Neigh | 0.016568 | 0.016568 | 0.016568 | 0.0 | 4.49 Comm | 0.010644 | 0.010644 | 0.010644 | 0.0 | 2.88 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.02 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.10 Other | | 0.02998 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010534 -384.79129 -384.79129 78.048448 -121.00579 131.9175 223.23363 -384.79129 0 1010600 -384.79199 -384.79199 1.0874621 7.3807391 -3.7893628 -0.32898989 -384.79199 0 1010700 -384.79201 -384.79201 0.37424155 0.69147727 -0.22696607 0.65821346 -384.79201 0 1010800 -384.79201 -384.79201 0.12613114 0.2209219 -0.04808597 0.2055575 -384.79201 0 1010900 -384.79201 -384.79201 0.0029124296 0.0065374606 0.0053668321 -0.0031670041 -384.79201 0 1010959 -384.79201 -384.79201 -0.0020818939 -0.0021181261 -0.0022900898 -0.0018374658 -384.79201 0 Loop time of 0.489368 on 1 procs for 425 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.791288055 -384.792011009 -384.792011009 Force two-norm initial, final = 0.351919 4.36555e-06 Force max component initial, final = 0.268493 2.75421e-06 Final line search alpha, max atom move = 1 2.75421e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39725 | 0.39725 | 0.39725 | 0.0 | 81.18 Neigh | 0.036619 | 0.036619 | 0.036619 | 0.0 | 7.48 Comm | 0.014594 | 0.014594 | 0.014594 | 0.0 | 2.98 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.10 Other | | 0.04034 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010959 -384.76178 -384.76178 93.813147 -113.64031 130.69467 264.38508 -384.76178 0 1011000 -384.76271 -384.76271 2.2295569 -3.5884767 1.786035 8.4911125 -384.76271 0 1011100 -384.76275 -384.76275 -0.16081987 -0.06782771 -0.090393705 -0.32423818 -384.76275 0 1011200 -384.76275 -384.76275 -0.093486967 0.23279396 -0.29580995 -0.21744491 -384.76275 0 1011300 -384.76275 -384.76275 -0.0053759717 -0.011388186 0.0061886187 -0.010928348 -384.76275 0 1011400 -384.76275 -384.76275 -8.08566e-05 -0.00047626437 -0.00025192697 0.00048562154 -384.76275 0 1011500 -384.76275 -384.76275 -1.2405057e-05 -7.1918884e-06 -1.5088819e-06 -2.85144e-05 -384.76275 0 1011600 -384.76275 -384.76275 -9.4108489e-08 -1.1700815e-07 -9.8935559e-08 -6.6381759e-08 -384.76275 0 1011653 -384.76275 -384.76275 -6.0021376e-10 -3.3676771e-09 1.0074355e-09 5.5960034e-10 -384.76275 0 Loop time of 0.683973 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 = -384.761776467 -384.762750964 -384.762750964 Force two-norm initial, final = 0.389883 4.71136e-12 Force max component initial, final = 0.318023 4.05258e-12 Final line search alpha, max atom move = 1 4.05258e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5867 | 0.5867 | 0.5867 | 0.0 | 85.78 Neigh | 0.021603 | 0.021603 | 0.021603 | 0.0 | 3.16 Comm | 0.019027 | 0.019027 | 0.019027 | 0.0 | 2.78 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.10 Other | | 0.05581 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011653 -384.73231 -384.73231 95.686233 -101.66164 118.95437 269.76597 -384.73231 0 1011700 -384.73326 -384.73326 -13.86721 -16.956162 -10.082511 -14.562957 -384.73326 0 1011800 -384.73331 -384.73331 -0.40568743 -0.34214238 -1.2666776 0.39175764 -384.73331 0 1011900 -384.73331 -384.73331 0.15277012 0.31640627 0.098956862 0.042947233 -384.73331 0 1012000 -384.73331 -384.73331 -0.061482859 -0.0059382357 -0.044285523 -0.13422482 -384.73331 0 1012100 -384.73331 -384.73331 0.012639544 0.014835032 0.017757726 0.0053258746 -384.73331 0 1012200 -384.73331 -384.73331 0.00025673066 -0.00072031299 2.2635505e-05 0.0014678695 -384.73331 0 1012300 -384.73331 -384.73331 -1.5239462e-05 -2.3601927e-05 -1.2797094e-05 -9.3193633e-06 -384.73331 0 1012400 -384.73331 -384.73331 -4.7801807e-06 -4.729243e-06 -4.7779706e-06 -4.8333284e-06 -384.73331 0 1012473 -384.73331 -384.73331 -2.098542e-09 -2.3000643e-09 -2.5346356e-09 -1.4609261e-09 -384.73331 0 Loop time of 0.838797 on 1 procs for 820 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.732307471 -384.733307537 -384.733307537 Force two-norm initial, final = 0.385377 5.92714e-12 Force max component initial, final = 0.324539 3.04935e-12 Final line search alpha, max atom move = 1 3.04935e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71675 | 0.71675 | 0.71675 | 0.0 | 85.45 Neigh | 0.026399 | 0.026399 | 0.026399 | 0.0 | 3.15 Comm | 0.023668 | 0.023668 | 0.023668 | 0.0 | 2.82 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.10 Other | | 0.07102 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012473 -384.7054 -384.7054 89.097146 -84.867032 102.27627 249.8822 -384.7054 0 1012500 -384.70618 -384.70618 4.8639568 8.3902113 1.9559615 4.2456976 -384.70618 0 1012600 -384.70625 -384.70625 0.15782832 -0.039311533 0.37216582 0.14063067 -384.70625 0 1012700 -384.70625 -384.70625 -0.61220252 -0.74066751 -0.36670274 -0.72923731 -384.70625 0 1012800 -384.70625 -384.70625 -0.010612675 -0.0096668971 -0.024330848 0.0021597195 -384.70625 0 1012900 -384.70625 -384.70625 7.5834251e-06 8.6248165e-06 8.3199981e-06 5.8054608e-06 -384.70625 0 1012922 -384.70625 -384.70625 -6.4544426e-07 -5.9029258e-07 8.912476e-08 -1.435165e-06 -384.70625 0 Loop time of 0.452494 on 1 procs for 449 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 = -384.705401583 -384.706249194 -384.706249194 Force two-norm initial, final = 0.350046 2.5274e-09 Force max component initial, final = 0.300661 1.72662e-09 Final line search alpha, max atom move = 1 1.72662e-09 Iterations, force evaluations = 449 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3785 | 0.3785 | 0.3785 | 0.0 | 83.65 Neigh | 0.022443 | 0.022443 | 0.022443 | 0.0 | 4.96 Comm | 0.013987 | 0.013987 | 0.013987 | 0.0 | 3.09 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.09 Other | | 0.03706 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012922 -384.68308 -384.68308 75.039884 -65.999841 81.628526 209.49097 -384.68308 0 1013000 -384.68366 -384.68366 10.208157 11.233542 12.279348 7.1115823 -384.68366 0 1013100 -384.68368 -384.68368 1.0059375 1.4019704 1.2930304 0.3228118 -384.68368 0 1013200 -384.68368 -384.68368 0.2142424 0.36157827 0.36883008 -0.087681159 -384.68368 0 1013300 -384.68368 -384.68368 0.009376737 -0.023724389 -0.054802485 0.10665708 -384.68368 0 1013400 -384.68368 -384.68368 -0.06823835 -0.1380225 -0.052853068 -0.013839484 -384.68368 0 1013500 -384.68368 -384.68368 -0.021269445 -0.010137279 -0.036235615 -0.017435442 -384.68368 0 1013600 -384.68368 -384.68368 -0.0052688857 -0.02533806 0.001007413 0.0085239903 -384.68368 0 1013700 -384.68368 -384.68368 -0.0014594039 -0.0022486029 -0.0017703285 -0.00035928018 -384.68368 0 1013800 -384.68368 -384.68368 -2.2267576e-06 -4.2337325e-06 -3.0863535e-06 6.3981328e-07 -384.68368 0 1013900 -384.68368 -384.68368 -7.849566e-08 -1.8086133e-08 -1.7657997e-07 -4.0820881e-08 -384.68368 0 1014000 -384.68368 -384.68368 2.6023445e-08 1.4309672e-07 -7.4085817e-08 9.0594355e-09 -384.68368 0 1014060 -384.68368 -384.68368 -1.7247994e-09 -1.36522e-09 -1.3194792e-08 9.3856137e-09 -384.68368 0 Loop time of 1.13969 on 1 procs for 1138 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 = -384.683082064 -384.683675623 -384.683675623 Force two-norm initial, final = 0.289962 1.97281e-11 Force max component initial, final = 0.252096 1.58792e-11 Final line search alpha, max atom move = 1 1.58792e-11 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99679 | 0.99679 | 0.99679 | 0.0 | 87.46 Neigh | 0.014383 | 0.014383 | 0.014383 | 0.0 | 1.26 Comm | 0.030896 | 0.030896 | 0.030896 | 0.0 | 2.71 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.09 Other | | 0.09632 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19467 ave 19467 max 19467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19467 Ave neighs/atom = 167.819 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 : 1014060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014060 -384.66634 -384.66634 57.119159 -44.881971 59.110123 157.12933 -384.66634 0 1014100 -384.66666 -384.66666 -21.698402 -38.261322 -15.738783 -11.095101 -384.66666 0 1014200 -384.66667 -384.66667 -0.064780522 -0.14869195 -0.29448923 0.24883962 -384.66667 0 1014300 -384.66667 -384.66667 0.052693005 0.15117594 0.0055353683 0.0013677053 -384.66667 0 1014400 -384.66667 -384.66667 0.0055404697 0.0046453692 0.019952327 -0.0079762875 -384.66667 0 1014500 -384.66667 -384.66667 -4.9180772e-05 -7.5609656e-05 -2.3202766e-05 -4.8729895e-05 -384.66667 0 1014600 -384.66667 -384.66667 -7.7273553e-08 6.0928286e-08 -1.4626913e-07 -1.4647982e-07 -384.66667 0 1014688 -384.66667 -384.66667 -1.0434585e-08 -1.1278567e-08 -1.2260932e-08 -7.7642555e-09 -384.66667 0 Loop time of 0.635927 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.666339046 -384.66667044 -384.66667044 Force two-norm initial, final = 0.215072 2.44813e-11 Force max component initial, final = 0.189107 1.4757e-11 Final line search alpha, max atom move = 1 1.4757e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55214 | 0.55214 | 0.55214 | 0.0 | 86.83 Neigh | 0.011353 | 0.011353 | 0.011353 | 0.0 | 1.79 Comm | 0.017406 | 0.017406 | 0.017406 | 0.0 | 2.74 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.09 Other | | 0.05433 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1014688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014688 -384.65599 -384.65599 35.897168 -23.004174 36.15975 94.535927 -384.65599 0 1014700 -384.6561 -384.6561 -6.7109277 -4.3653296 -12.760999 -3.0064542 -384.6561 0 1014800 -384.65612 -384.65612 -0.086980199 -0.15614504 -0.063836605 -0.04095895 -384.65612 0 1014900 -384.65612 -384.65612 0.015704127 -0.092198098 0.20654244 -0.067231962 -384.65612 0 1015000 -384.65612 -384.65612 0.07861973 0.15087631 -0.019978896 0.10496177 -384.65612 0 1015100 -384.65612 -384.65612 -0.014594943 -0.021142745 -0.011420867 -0.011221215 -384.65612 0 1015200 -384.65612 -384.65612 -0.0030682369 -0.00081289137 -0.0032792363 -0.0051125831 -384.65612 0 1015300 -384.65612 -384.65612 -8.0652954e-07 8.8887234e-07 5.5169505e-06 -8.8254114e-06 -384.65612 0 1015400 -384.65612 -384.65612 -2.5883143e-08 -5.2177852e-08 -5.5153835e-08 2.9682258e-08 -384.65612 0 1015500 -384.65612 -384.65612 5.684009e-09 6.12131e-09 5.8941575e-09 5.0365596e-09 -384.65612 0 1015511 -384.65612 -384.65612 -6.271542e-09 4.4181131e-09 -5.6293264e-09 -1.7603413e-08 -384.65612 0 Loop time of 0.796474 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 = -384.655993249 -384.656117088 -384.656117088 Force two-norm initial, final = 0.128593 2.31257e-11 Force max component initial, final = 0.113785 2.11871e-11 Final line search alpha, max atom move = 1 2.11871e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69533 | 0.69533 | 0.69533 | 0.0 | 87.30 Neigh | 0.010479 | 0.010479 | 0.010479 | 0.0 | 1.32 Comm | 0.02194 | 0.02194 | 0.02194 | 0.0 | 2.75 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.10 Other | | 0.06775 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015511 -384.65344 -384.65344 9.0654289 -7.1324423 9.4758598 24.852869 -384.65344 0 1015600 -384.65346 -384.65346 -0.62626066 -0.14783582 -0.72687422 -1.0040719 -384.65346 0 1015700 -384.65346 -384.65346 -0.036439961 -0.0037039816 -0.082401563 -0.023214338 -384.65346 0 1015800 -384.65346 -384.65346 1.685494e-05 9.2078099e-05 6.4487784e-05 -0.00010600106 -384.65346 0 1015900 -384.65346 -384.65346 -1.4221181e-06 -3.441278e-05 3.4659945e-05 -4.5135185e-06 -384.65346 0 1015971 -384.65346 -384.65346 -6.5797031e-08 -6.4693795e-08 -6.5891012e-08 -6.6806285e-08 -384.65346 0 Loop time of 0.474045 on 1 procs for 460 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 = -384.653443047 -384.653456551 -384.653456551 Force two-norm initial, final = 0.034658 1.42603e-10 Force max component initial, final = 0.0299151 8.04133e-11 Final line search alpha, max atom move = 1 8.04133e-11 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41544 | 0.41544 | 0.41544 | 0.0 | 87.64 Neigh | 0.0035541 | 0.0035541 | 0.0035541 | 0.0 | 0.75 Comm | 0.012899 | 0.012899 | 0.012899 | 0.0 | 2.72 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.10 Other | | 0.04156 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 1015971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015971 -384.65821 -384.65821 -15.659821 11.119447 -15.580077 -42.518833 -384.65821 0 1016000 -384.65823 -384.65823 -0.37278839 -4.0019709 -6.0547098 8.9383155 -384.65823 0 1016100 -384.65824 -384.65824 0.90829386 1.8266775 0.80393033 0.094273737 -384.65824 0 1016200 -384.65824 -384.65824 0.17288663 0.57335382 -0.26178974 0.20709582 -384.65824 0 1016300 -384.65824 -384.65824 0.41709825 1.0245382 0.37390763 -0.14715112 -384.65824 0 1016400 -384.65824 -384.65824 0.026916644 0.040285129 0.026342873 0.01412193 -384.65824 0 1016463 -384.65824 -384.65824 -0.00019642308 0.00073088011 -0.00043095834 -0.000889191 -384.65824 0 Loop time of 0.456954 on 1 procs for 492 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.658207289 -384.658236432 -384.658236432 Force two-norm initial, final = 0.0579929 2.30537e-06 Force max component initial, final = 0.0511802 1.07034e-06 Final line search alpha, max atom move = 1 1.07034e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40004 | 0.40004 | 0.40004 | 0.0 | 87.54 Neigh | 0.005816 | 0.005816 | 0.005816 | 0.0 | 1.27 Comm | 0.012387 | 0.012387 | 0.012387 | 0.0 | 2.71 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.10 Other | | 0.03817 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1016463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016463 -384.66998 -384.66998 -38.780143 29.839239 -39.45127 -106.7284 -384.66998 0 1016500 -384.67013 -384.67013 -0.45943884 4.273033 -5.2653047 -0.38604485 -384.67013 0 1016600 -384.67014 -384.67014 0.080479673 0.26062141 0.019305227 -0.038487616 -384.67014 0 1016700 -384.67014 -384.67014 0.039600884 0.4639881 -0.20060345 -0.144582 -384.67014 0 1016800 -384.67014 -384.67014 0.045037573 0.031870026 -0.011428934 0.11467163 -384.67014 0 1016892 -384.67014 -384.67014 -0.0020965738 0.0047082946 -0.0033312582 -0.0076667578 -384.67014 0 Loop time of 0.428297 on 1 procs for 429 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.669980151 -384.670140744 -384.670140744 Force two-norm initial, final = 0.145655 1.24947e-05 Force max component initial, final = 0.128466 9.22868e-06 Final line search alpha, max atom move = 1 9.22868e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36735 | 0.36735 | 0.36735 | 0.0 | 85.77 Neigh | 0.012149 | 0.012149 | 0.012149 | 0.0 | 2.84 Comm | 0.012223 | 0.012223 | 0.012223 | 0.0 | 2.85 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.11 Other | | 0.03603 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1016892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016892 -384.68807 -384.68807 -58.780576 49.283508 -61.360883 -164.26435 -384.68807 0 1016900 -384.68834 -384.68834 -80.917339 -68.732654 -70.338124 -103.68124 -384.68834 0 1017000 -384.68844 -384.68844 1.141349 1.4523036 3.5887089 -1.6169656 -384.68844 0 1017100 -384.68844 -384.68844 0.75798081 0.15977465 0.45609205 1.6580757 -384.68844 0 1017200 -384.68845 -384.68845 0.91830734 1.5022238 1.3287211 -0.076022932 -384.68845 0 1017300 -384.68845 -384.68845 -0.12937334 -0.098676371 -0.10720036 -0.18224328 -384.68845 0 1017400 -384.68845 -384.68845 -0.17586471 -0.20076528 -0.093830818 -0.23299804 -384.68845 0 1017500 -384.68845 -384.68845 -0.10052737 -0.05073453 -0.1426256 -0.10822198 -384.68845 0 1017600 -384.68845 -384.68845 -0.74977132 -0.91965461 -0.50410118 -0.82555817 -384.68845 0 1017700 -384.68845 -384.68845 0.00033404174 -0.00041273905 0.00090943294 0.00050543134 -384.68845 0 1017755 -384.68845 -384.68845 -7.110585e-05 8.5900966e-05 -0.00023729869 -6.1919821e-05 -384.68845 0 Loop time of 0.813503 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 = -384.688066398 -384.68844665 -384.68844665 Force two-norm initial, final = 0.2254 4.21221e-07 Force max component initial, final = 0.197709 2.85597e-07 Final line search alpha, max atom move = 1 2.85597e-07 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69881 | 0.69881 | 0.69881 | 0.0 | 85.90 Neigh | 0.023118 | 0.023118 | 0.023118 | 0.0 | 2.84 Comm | 0.022897 | 0.022897 | 0.022897 | 0.0 | 2.81 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.10 Other | | 0.06771 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017755 -384.7117 -384.7117 -75.628969 66.993833 -82.115068 -211.76567 -384.7117 0 1017800 -384.71231 -384.71231 7.4051031 9.1703091 13.125877 -0.080876755 -384.71231 0 1017900 -384.71234 -384.71234 2.0382766 2.9261879 1.9941767 1.1944652 -384.71234 0 1018000 -384.71234 -384.71234 -0.59954007 -0.16078492 2.231135 -3.8689702 -384.71234 0 1018100 -384.71234 -384.71234 0.10622228 0.016223952 0.12717545 0.17526743 -384.71234 0 1018200 -384.71234 -384.71234 0.00024527513 0.0013888713 -0.0026945057 0.0020414598 -384.71234 0 1018300 -384.71234 -384.71234 -9.3207762e-07 -4.8935677e-06 -1.2920133e-06 3.3893482e-06 -384.71234 0 1018400 -384.71234 -384.71234 -4.6141807e-09 6.0108995e-09 -1.2456913e-08 -7.396528e-09 -384.71234 0 1018448 -384.71234 -384.71234 -1.2785656e-08 -1.8514346e-08 -6.6872029e-09 -1.315542e-08 -384.71234 0 Loop time of 0.689596 on 1 procs for 693 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.711703736 -384.712343184 -384.712343184 Force two-norm initial, final = 0.292928 3.03361e-11 Force max component initial, final = 0.254857 2.22755e-11 Final line search alpha, max atom move = 1 2.22755e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59082 | 0.59082 | 0.59082 | 0.0 | 85.68 Neigh | 0.020392 | 0.020392 | 0.020392 | 0.0 | 2.96 Comm | 0.019502 | 0.019502 | 0.019502 | 0.0 | 2.83 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.09 Other | | 0.05809 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 51 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018448 -384.7391 -384.7391 -85.712751 85.496849 -100.23558 -242.39953 -384.7391 0 1018500 -384.73993 -384.73993 19.446422 27.101579 12.05615 19.181536 -384.73993 0 1018600 -384.73995 -384.73995 -1.4041069 -3.9914867 1.1821584 -1.4029925 -384.73995 0 1018700 -384.73995 -384.73995 -0.11539822 -0.2548436 0.064634363 -0.15598541 -384.73995 0 1018800 -384.73995 -384.73995 -0.013148727 -0.015043832 -0.037424888 0.013022538 -384.73995 0 1018900 -384.73995 -384.73995 -0.10352698 -0.12310983 -0.060015295 -0.1274558 -384.73995 0 1019000 -384.73995 -384.73995 -5.6787794e-05 0.00028335843 -0.00020766395 -0.00024605786 -384.73995 0 1019100 -384.73995 -384.73995 -2.906466e-06 -3.0275048e-06 -3.7233187e-06 -1.9685746e-06 -384.73995 0 1019160 -384.73995 -384.73995 8.3848394e-08 8.1548333e-08 8.1338192e-08 8.8658658e-08 -384.73995 0 Loop time of 0.756517 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.739095046 -384.739953367 -384.739953367 Force two-norm initial, final = 0.341124 2.03656e-10 Force max component initial, final = 0.291689 1.06699e-10 Final line search alpha, max atom move = 1 1.06699e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64475 | 0.64475 | 0.64475 | 0.0 | 85.23 Neigh | 0.024111 | 0.024111 | 0.024111 | 0.0 | 3.19 Comm | 0.021305 | 0.021305 | 0.021305 | 0.0 | 2.82 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.10 Other | | 0.06546 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019160 -384.76838 -384.76838 -89.789535 99.900911 -114.39303 -254.87649 -384.76838 0 1019200 -384.76927 -384.76927 -0.39401542 -1.8696049 -10.082708 10.770267 -384.76927 0 1019300 -384.76934 -384.76934 -0.21483763 -0.95778131 0.28359081 0.029677615 -384.76934 0 1019400 -384.76934 -384.76934 0.01754558 0.015591349 0.00055303674 0.036492355 -384.76934 0 1019500 -384.76934 -384.76934 0.00047197716 0.00058852168 -3.5217111e-05 0.00086262691 -384.76934 0 1019600 -384.76934 -384.76934 -1.54455e-06 -1.6903012e-06 5.0268373e-06 -7.970186e-06 -384.76934 0 1019700 -384.76934 -384.76934 -1.0377735e-10 -3.8623815e-09 -2.56703e-10 3.8077525e-09 -384.76934 0 1019710 -384.76934 -384.76934 5.5482673e-10 -3.0940417e-09 2.22954e-09 2.5289819e-09 -384.76934 0 Loop time of 0.585115 on 1 procs for 550 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.768375886 -384.769342237 -384.769342237 Force two-norm initial, final = 0.366496 1.08952e-11 Force max component initial, final = 0.306661 3.72121e-12 Final line search alpha, max atom move = 1 3.72121e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48555 | 0.48555 | 0.48555 | 0.0 | 82.98 Neigh | 0.032856 | 0.032856 | 0.032856 | 0.0 | 5.62 Comm | 0.017103 | 0.017103 | 0.017103 | 0.0 | 2.92 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.10 Other | | 0.04889 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019710 -384.79702 -384.79702 -86.495863 108.97374 -123.31685 -245.14448 -384.79702 0 1019800 -384.79792 -384.79792 3.0168154 2.0914646 2.9784001 3.9805814 -384.79792 0 1019900 -384.79792 -384.79792 -0.31039824 -0.54081512 -0.37764619 -0.0127334 -384.79792 0 1020000 -384.79792 -384.79792 -0.12907641 -0.19242173 -0.28175828 0.086950772 -384.79792 0 1020100 -384.79792 -384.79792 -5.5104257e-05 -0.00079318156 0.0011328454 -0.00050497657 -384.79792 0 1020200 -384.79792 -384.79792 -8.893334e-06 8.8942497e-05 -0.00012712755 1.1505049e-05 -384.79792 0 1020300 -384.79792 -384.79792 1.1070566e-08 1.1658497e-07 -6.4601372e-08 -1.8771902e-08 -384.79792 0 1020325 -384.79792 -384.79792 -5.578984e-09 9.5132236e-08 -5.2876814e-08 -5.8992374e-08 -384.79792 0 Loop time of 0.640162 on 1 procs for 615 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 = -384.797023391 -384.797921858 -384.797921858 Force two-norm initial, final = 0.36398 2.46853e-10 Force max component initial, final = 0.294911 1.14397e-10 Final line search alpha, max atom move = 1 1.14397e-10 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53766 | 0.53766 | 0.53766 | 0.0 | 83.99 Neigh | 0.028539 | 0.028539 | 0.028539 | 0.0 | 4.46 Comm | 0.01871 | 0.01871 | 0.01871 | 0.0 | 2.92 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.09 Other | | 0.05454 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020325 -384.82082 -384.82082 -70.44971 114.86973 -126.45118 -199.76769 -384.82082 0 1020400 -384.82143 -384.82143 -2.9841535 6.3777463 -12.118981 -3.2112255 -384.82143 0 1020500 -384.82144 -384.82144 0.061655962 0.067046587 0.059322999 0.058598299 -384.82144 0 1020600 -384.82144 -384.82144 -0.019601536 -0.02869129 0.0051315655 -0.035244882 -384.82144 0 1020700 -384.82144 -384.82144 0.0001847918 -0.00090436578 0.001490359 -3.1617797e-05 -384.82144 0 1020800 -384.82144 -384.82144 -4.3897833e-09 -7.5059861e-09 -3.172035e-10 -5.3461603e-09 -384.82144 0 1020834 -384.82144 -384.82144 5.6318734e-10 -1.0555804e-08 6.4239448e-09 5.8214209e-09 -384.82144 0 Loop time of 0.524121 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 = -384.820819282 -384.821439213 -384.821439213 Force two-norm initial, final = 0.322872 2.44877e-11 Force max component initial, final = 0.240291 1.26919e-11 Final line search alpha, max atom move = 1 1.26919e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43171 | 0.43171 | 0.43171 | 0.0 | 82.37 Neigh | 0.032894 | 0.032894 | 0.032894 | 0.0 | 6.28 Comm | 0.01573 | 0.01573 | 0.01573 | 0.0 | 3.00 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.09 Other | | 0.04323 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020834 -384.83504 -384.83504 -40.741515 115.10991 -119.87786 -117.4566 -384.83504 0 1020900 -384.83528 -384.83528 -8.6278297 -12.309835 -7.2732419 -6.3004126 -384.83528 0 1021000 -384.83528 -384.83528 -1.156826 -1.3596634 -0.72959153 -1.381223 -384.83528 0 1021100 -384.83528 -384.83528 -1.0181279 0.18679885 -2.025041 -1.2161416 -384.83528 0 1021200 -384.83529 -384.83529 -0.42006921 0.90152992 1.8088973 -3.9706349 -384.83529 0 1021300 -384.83529 -384.83529 -0.022430843 -0.024743195 -0.04896777 0.0064184357 -384.83529 0 1021400 -384.83529 -384.83529 0.005503556 -0.00020458124 0.0047034375 0.012011812 -384.83529 0 1021500 -384.83529 -384.83529 0.00016702112 0.00026765994 0.00031579728 -8.2393859e-05 -384.83529 0 1021600 -384.83529 -384.83529 6.8564547e-07 7.8473995e-07 8.4792087e-07 4.2427558e-07 -384.83529 0 1021658 -384.83529 -384.83529 1.9030781e-08 6.6974928e-08 2.4096729e-08 -3.3979313e-08 -384.83529 0 Loop time of 1.0316 on 1 procs for 824 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.835035798 -384.835285746 -384.835285746 Force two-norm initial, final = 0.248024 9.51498e-11 Force max component initial, final = 0.14418 8.05256e-11 Final line search alpha, max atom move = 1 8.05256e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88989 | 0.88989 | 0.88989 | 0.0 | 86.26 Neigh | 0.014748 | 0.014748 | 0.014748 | 0.0 | 1.43 Comm | 0.039619 | 0.039619 | 0.039619 | 0.0 | 3.84 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.08 Other | | 0.08632 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 33 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 : 1021658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021658 -384.83549 -384.83549 0.83473172 108.27968 -101.48417 -4.2913115 -384.83549 0 1021700 -384.83553 -384.83553 -4.5255903 -5.8122553 -3.3226044 -4.4419112 -384.83553 0 1021800 -384.83553 -384.83553 1.5829018 0.2845223 2.8164914 1.6476919 -384.83553 0 1021900 -384.83553 -384.83553 -0.56344947 -0.59909189 -1.0055528 -0.085703744 -384.83553 0 1022000 -384.83553 -384.83553 -0.14301369 0.14059256 -0.21385968 -0.35577396 -384.83553 0 1022100 -384.83553 -384.83553 -0.027282172 0.0008249969 -0.044128389 -0.038543125 -384.83553 0 1022200 -384.83553 -384.83553 -0.051330605 -0.040091797 -0.037688801 -0.076211217 -384.83553 0 1022300 -384.83553 -384.83553 -0.00016079417 -0.0004489013 0.00038607411 -0.00041955531 -384.83553 0 1022400 -384.83553 -384.83553 8.8255873e-07 -5.4519027e-06 1.4799817e-05 -6.7002381e-06 -384.83553 0 1022492 -384.83553 -384.83553 -2.4377932e-09 2.9455613e-09 8.0090311e-09 -1.8267972e-08 -384.83553 0 Loop time of 1.56368 on 1 procs for 834 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.835486569 -384.835531719 -384.835531719 Force two-norm initial, final = 0.178961 1.67038e-10 Force max component initial, final = 0.130223 4.78454e-11 Final line search alpha, max atom move = 1 4.78454e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4138 | 1.4138 | 1.4138 | 0.0 | 90.42 Neigh | 0.001965 | 0.001965 | 0.001965 | 0.0 | 0.13 Comm | 0.052701 | 0.052701 | 0.052701 | 0.0 | 3.37 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.06 Other | | 0.09411 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022492 -384.82027 -384.82027 47.553543 91.877029 -79.473838 130.25744 -384.82027 0 1022497 -384.82031 -384.82031 -33.281022 -67.938781 -64.291239 32.386954 -384.82031 0 Loop time of 0.0612569 on 1 procs for 5 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.8202708 -384.820312408 -384.820312408 Force two-norm initial, final = 0.218877 0.126208 Force max component initial, final = 0.156655 0.0816999 Final line search alpha, max atom move = 4.61939e-07 3.77403e-08 Iterations, force evaluations = 5 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055703 | 0.055703 | 0.055703 | 0.0 | 90.93 Neigh | 0.0022902 | 0.0022902 | 0.0022902 | 0.0 | 3.74 Comm | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.05 Other | | 0.002336 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1022497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022497 -384.78803 -384.78803 65.383783 4.5463904 -118.31877 309.92373 -384.78803 0 1022500 -384.78829 -384.78829 172.11704 22.077634 98.686851 395.58665 -384.78829 0 1022600 -384.79025 -384.79025 2.5208302 4.176008 0.67930126 2.7071813 -384.79025 0 1022700 -384.79026 -384.79026 -1.415203 -4.8834115 0.14436279 0.49343974 -384.79026 0 1022800 -384.79027 -384.79027 0.69510611 0.87752459 0.84854184 0.35925189 -384.79027 0 1022900 -384.79027 -384.79027 -0.22042453 0.5039332 -0.72029415 -0.44491262 -384.79027 0 1023000 -384.79027 -384.79027 -0.23055448 -0.21741977 -0.11187073 -0.36237295 -384.79027 0 1023100 -384.79027 -384.79027 -0.091478263 -0.35287745 0.18024047 -0.10179781 -384.79027 0 1023200 -384.79027 -384.79027 -0.0075943558 -0.050013678 -0.016122708 0.043353319 -384.79027 0 1023300 -384.79027 -384.79027 -0.0022588199 -0.0034932566 -0.00033545672 -0.0029477462 -384.79027 0 1023400 -384.79027 -384.79027 2.7776678e-06 8.9871147e-05 -3.9461398e-05 -4.2076746e-05 -384.79027 0 1023500 -384.79027 -384.79027 6.7343718e-07 -1.0157327e-07 1.9259002e-07 1.9292948e-06 -384.79027 0 1023600 -384.79027 -384.79027 -1.3130545e-08 8.106619e-09 -5.401174e-08 6.513486e-09 -384.79027 0 1023700 -384.79027 -384.79027 1.3450237e-08 7.6411809e-09 4.8585878e-08 -1.5876349e-08 -384.79027 0 1023722 -384.79027 -384.79027 2.017957e-08 1.7822438e-08 1.8968054e-08 2.3748219e-08 -384.79027 0 Loop time of 2.16951 on 1 procs for 1225 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.788025859 -384.790265473 -384.790265473 Force two-norm initial, final = 0.42114 4.86173e-11 Force max component initial, final = 0.372771 2.85565e-11 Final line search alpha, max atom move = 1 2.85565e-11 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8701 | 1.8701 | 1.8701 | 0.0 | 86.20 Neigh | 0.07318 | 0.07318 | 0.07318 | 0.0 | 3.37 Comm | 0.064033 | 0.064033 | 0.064033 | 0.0 | 2.95 Output | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.03 Modify | 0.0013313 | 0.0013313 | 0.0013313 | 0.0 | 0.06 Other | | 0.1603 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023722 -384.74517 -384.74517 139.08051 41.051087 -20.858383 397.04882 -384.74517 0 1023800 -384.74725 -384.74725 35.051079 15.307925 41.670737 48.174575 -384.74725 0 1023900 -384.74729 -384.74729 1.6573058 1.6007169 3.8595766 -0.48837604 -384.74729 0 1024000 -384.74729 -384.74729 0.43982669 0.1363791 0.57115737 0.61194361 -384.74729 0 1024100 -384.74729 -384.74729 0.17436346 0.16638751 0.19156159 0.16514126 -384.74729 0 1024200 -384.74729 -384.74729 -0.00077366125 -0.0030763827 -0.00025738114 0.0010127801 -384.74729 0 1024300 -384.74729 -384.74729 -0.00021585631 -0.00051073688 0.00010051105 -0.0002373431 -384.74729 0 1024400 -384.74729 -384.74729 -0.00033186375 -0.00017736169 -0.00043962186 -0.00037860771 -384.74729 0 1024500 -384.74729 -384.74729 5.701385e-08 -2.2015421e-08 4.0259952e-08 1.5279702e-07 -384.74729 0 1024600 -384.74729 -384.74729 9.9587754e-09 -8.92154e-09 -4.872628e-09 4.3670494e-08 -384.74729 0 1024604 -384.74729 -384.74729 5.3051839e-09 8.6380877e-09 2.7944461e-09 4.4830179e-09 -384.74729 0 Loop time of 1.38762 on 1 procs for 882 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.745170961 -384.747290318 -384.747290318 Force two-norm initial, final = 0.498238 1.35945e-11 Force max component initial, final = 0.47761 1.0394e-11 Final line search alpha, max atom move = 1 1.0394e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1806 | 1.1806 | 1.1806 | 0.0 | 85.08 Neigh | 0.059487 | 0.059487 | 0.059487 | 0.0 | 4.29 Comm | 0.054528 | 0.054528 | 0.054528 | 0.0 | 3.93 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.07 Other | | 0.09186 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 67 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024604 -384.69203 -384.69203 172.62692 18.374882 5.6126699 493.89321 -384.69203 0 1024700 -384.69519 -384.69519 -5.8896858 -10.244598 -1.9574085 -5.4670515 -384.69519 0 1024800 -384.6952 -384.6952 0.42145575 1.2639927 -1.6914276 1.6918022 -384.6952 0 1024900 -384.69521 -384.69521 0.92414738 1.8295163 -0.09568717 1.038613 -384.69521 0 1025000 -384.69521 -384.69521 0.012523539 -0.0093609062 0.050023062 -0.0030915385 -384.69521 0 1025100 -384.69521 -384.69521 0.0083444609 0.02966777 -0.013076804 0.0084424162 -384.69521 0 1025200 -384.69521 -384.69521 0.02619422 -0.041990334 0.0088999914 0.111673 -384.69521 0 1025300 -384.69521 -384.69521 0.0016771897 0.003127805 0.0063896863 -0.0044859221 -384.69521 0 1025400 -384.69521 -384.69521 -2.5831039e-06 9.5986913e-05 -9.8593193e-05 -5.1430322e-06 -384.69521 0 1025500 -384.69521 -384.69521 -8.4145387e-11 7.2171583e-09 -2.0684293e-09 -5.4011652e-09 -384.69521 0 1025519 -384.69521 -384.69521 2.4825832e-09 1.9877456e-09 3.774438e-09 1.685566e-09 -384.69521 0 Loop time of 1.68285 on 1 procs for 915 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.692031328 -384.695205755 -384.695205755 Force two-norm initial, final = 0.61596 7.81866e-12 Force max component initial, final = 0.594222 4.54251e-12 Final line search alpha, max atom move = 1 4.54251e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3797 | 1.3797 | 1.3797 | 0.0 | 81.99 Neigh | 0.057868 | 0.057868 | 0.057868 | 0.0 | 3.44 Comm | 0.028177 | 0.028177 | 0.028177 | 0.0 | 1.67 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.06 Other | | 0.2159 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025519 -384.63478 -384.63478 191.97652 -2.1921581 26.213671 551.90805 -384.63478 0 1025600 -384.6386 -384.6386 3.877495 4.7667883 2.7780812 4.0876155 -384.6386 0 1025700 -384.63864 -384.63864 0.18868415 -0.3725929 0.56524232 0.37340302 -384.63864 0 1025800 -384.63864 -384.63864 -0.037901886 -0.065429205 -0.042236068 -0.006040386 -384.63864 0 1025900 -384.63864 -384.63864 -1.9844972e-05 -4.1950245e-06 -3.1900085e-05 -2.3439805e-05 -384.63864 0 1026000 -384.63864 -384.63864 -1.51283e-09 -1.8549596e-07 -1.7847101e-08 1.9880457e-07 -384.63864 0 1026049 -384.63864 -384.63864 2.0487608e-08 3.1939429e-08 -4.7814833e-10 3.0001545e-08 -384.63864 0 Loop time of 0.696847 on 1 procs for 530 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.634783466 -384.638644054 -384.638644054 Force two-norm initial, final = 0.688125 5.51525e-11 Force max component initial, final = 0.664192 3.84573e-11 Final line search alpha, max atom move = 1 3.84573e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59222 | 0.59222 | 0.59222 | 0.0 | 84.98 Neigh | 0.037348 | 0.037348 | 0.037348 | 0.0 | 5.36 Comm | 0.017696 | 0.017696 | 0.017696 | 0.0 | 2.54 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.08 Other | | 0.04893 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 73 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 : 1026049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026049 -384.57757 -384.57757 198.01686 -17.152327 39.981366 571.22154 -384.57757 0 1026100 -384.58151 -384.58151 10.367474 -11.896996 8.9500737 34.049345 -384.58151 0 1026200 -384.58162 -384.58162 -0.81953937 0.32094765 -1.3490888 -1.4304769 -384.58162 0 1026300 -384.58162 -384.58162 -1.0392039 -1.8592738 0.10367944 -1.3620173 -384.58162 0 1026400 -384.58162 -384.58162 -0.19693976 -0.19345137 -0.18969756 -0.20767035 -384.58162 0 1026500 -384.58162 -384.58162 -0.0011413292 -5.9356564e-05 0.00098004917 -0.0043446802 -384.58162 0 1026600 -384.58162 -384.58162 0.0001703116 0.00014384342 0.00013920393 0.00022788745 -384.58162 0 1026700 -384.58162 -384.58162 -2.6444962e-05 -3.0544906e-05 -1.9433632e-05 -2.9356349e-05 -384.58162 0 1026800 -384.58162 -384.58162 -3.0633537e-11 5.3247299e-09 -3.8081945e-09 -1.608436e-09 -384.58162 0 1026838 -384.58162 -384.58162 -4.3584845e-09 -6.729441e-09 -5.7188519e-09 -6.2716052e-10 -384.58162 0 Loop time of 1.22948 on 1 procs for 789 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.577572217 -384.581623798 -384.581623798 Force two-norm initial, final = 0.71294 1.31064e-11 Force max component initial, final = 0.687639 8.10535e-12 Final line search alpha, max atom move = 1 8.10535e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0505 | 1.0505 | 1.0505 | 0.0 | 85.44 Neigh | 0.038488 | 0.038488 | 0.038488 | 0.0 | 3.13 Comm | 0.037099 | 0.037099 | 0.037099 | 0.0 | 3.02 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.07 Other | | 0.1024 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026838 -384.52347 -384.52347 192.76702 -26.250823 47.313696 557.23819 -384.52347 0 1026900 -384.52721 -384.52721 4.5863433 -11.013656 22.747202 2.025484 -384.52721 0 1027000 -384.52726 -384.52726 -2.4291029 -0.02691961 -1.9697801 -5.290609 -384.52726 0 1027100 -384.52727 -384.52727 -0.73996667 -1.5720806 -0.49035011 -0.15746932 -384.52727 0 1027200 -384.52727 -384.52727 -0.097284216 -0.081629684 -0.13210824 -0.078114725 -384.52727 0 1027300 -384.52727 -384.52727 -0.016754697 0.01558138 0.044993287 -0.11083876 -384.52727 0 1027400 -384.52727 -384.52727 0.0004879451 0.0013707136 9.5496603e-05 -2.3748528e-06 -384.52727 0 1027500 -384.52727 -384.52727 -0.0050774381 -0.0083578477 -0.00041752442 -0.0064569421 -384.52727 0 1027600 -384.52727 -384.52727 4.2424541e-08 4.8390978e-07 4.5616767e-07 -8.1280382e-07 -384.52727 0 1027700 -384.52727 -384.52727 -2.1677379e-08 3.9236563e-09 -1.4463419e-08 -5.4492372e-08 -384.52727 0 1027717 -384.52727 -384.52727 -7.7217332e-10 -1.0620047e-09 7.1921336e-10 -1.9737286e-09 -384.52727 0 Loop time of 1.24424 on 1 procs for 879 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.52346669 -384.527267306 -384.527267306 Force two-norm initial, final = 0.696266 3.64275e-12 Force max component initial, final = 0.671021 2.37632e-12 Final line search alpha, max atom move = 1 2.37632e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.043 | 1.043 | 1.043 | 0.0 | 83.82 Neigh | 0.034732 | 0.034732 | 0.034732 | 0.0 | 2.79 Comm | 0.052677 | 0.052677 | 0.052677 | 0.0 | 4.23 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.09 Other | | 0.1126 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027717 -384.54306 -384.54306 -53.75049 -21.628148 16.692657 -156.31598 -384.54306 0 1027800 -384.54338 -384.54338 -4.1218115 -3.3954784 -8.2184062 -0.75155005 -384.54338 0 1027900 -384.54338 -384.54338 -0.19935517 -0.03620611 0.048556378 -0.61041577 -384.54338 0 1028000 -384.54338 -384.54338 -0.045143626 -0.0092822685 -0.065410249 -0.060738361 -384.54338 0 1028100 -384.54338 -384.54338 0.015429289 0.021582459 0.008487813 0.016217594 -384.54338 0 1028200 -384.54338 -384.54338 -0.0012338404 -0.00083104138 0.0020336553 -0.0049041351 -384.54338 0 1028300 -384.54338 -384.54338 3.8098824e-06 -3.847002e-06 6.0930797e-06 9.1835693e-06 -384.54338 0 1028400 -384.54338 -384.54338 -1.4396617e-07 -1.1934155e-07 -1.5211959e-07 -1.6043738e-07 -384.54338 0 1028451 -384.54338 -384.54338 -3.7270967e-09 -3.1151932e-09 -2.776757e-09 -5.28934e-09 -384.54338 0 Loop time of 0.96184 on 1 procs for 734 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.543056989 -384.543384674 -384.543384674 Force two-norm initial, final = 0.19713 1.10983e-11 Force max component initial, final = 0.188295 6.37177e-12 Final line search alpha, max atom move = 1 6.37177e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81049 | 0.81049 | 0.81049 | 0.0 | 84.26 Neigh | 0.038214 | 0.038214 | 0.038214 | 0.0 | 3.97 Comm | 0.020767 | 0.020767 | 0.020767 | 0.0 | 2.16 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.08 Other | | 0.0915 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028451 -384.49169 -384.49169 173.86439 -36.340984 52.773773 505.16039 -384.49169 0 1028500 -384.49472 -384.49472 39.32984 57.321712 25.998352 34.669457 -384.49472 0 1028600 -384.4948 -384.4948 -0.083725277 0.0013355893 -0.069635534 -0.18287588 -384.4948 0 1028700 -384.4948 -384.4948 0.015234536 -0.072144032 0.14763206 -0.029784417 -384.4948 0 1028800 -384.4948 -384.4948 0.11251119 0.14382407 0.11349262 0.080216874 -384.4948 0 1028900 -384.4948 -384.4948 -0.0027249359 0.0320649 -0.012653243 -0.027586465 -384.4948 0 1029000 -384.4948 -384.4948 -0.00039934633 -0.00038064564 -0.00045274372 -0.00036464964 -384.4948 0 1029100 -384.4948 -384.4948 -7.7589442e-05 -0.0003749926 0.00010372101 3.8503258e-05 -384.4948 0 1029200 -384.4948 -384.4948 -1.4244235e-07 -9.7828982e-07 5.4765689e-07 3.3058918e-09 -384.4948 0 1029246 -384.4948 -384.4948 -3.3710248e-08 -4.9233583e-09 -5.606408e-08 -4.0143305e-08 -384.4948 0 Loop time of 1.05851 on 1 procs for 795 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.49168829 -384.494803802 -384.494803802 Force two-norm initial, final = 0.632915 8.3658e-11 Force max component initial, final = 0.608447 6.75449e-11 Final line search alpha, max atom move = 1 6.75449e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90233 | 0.90233 | 0.90233 | 0.0 | 85.25 Neigh | 0.029663 | 0.029663 | 0.029663 | 0.0 | 2.80 Comm | 0.021848 | 0.021848 | 0.021848 | 0.0 | 2.06 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.08 Other | | 0.1037 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029246 -384.44976 -384.44976 154.62728 -35.704691 49.950986 449.63553 -384.44976 0 1029300 -384.45215 -384.45215 -10.604902 -18.23748 -32.532669 18.955444 -384.45215 0 1029400 -384.45223 -384.45223 -1.0657384 0.1755702 -3.7475198 0.37473431 -384.45223 0 1029500 -384.45223 -384.45223 -1.4507753 -1.7203101 0.25813223 -2.8901479 -384.45223 0 1029600 -384.45223 -384.45223 -1.0693794 -1.7534902 -0.14299567 -1.3116524 -384.45223 0 1029700 -384.45223 -384.45223 -0.054809208 -0.056159018 0.52223153 -0.63050014 -384.45223 0 1029800 -384.45223 -384.45223 -0.0087404963 -0.02176398 -0.024141141 0.019683632 -384.45223 0 1029900 -384.45223 -384.45223 -0.0032332909 -0.01822439 -0.0094610351 0.017985553 -384.45223 0 1030000 -384.45223 -384.45223 3.1338064e-05 2.1985869e-05 6.1008041e-05 1.1020283e-05 -384.45223 0 1030100 -384.45223 -384.45223 -2.821587e-08 2.423612e-08 5.6136629e-08 -1.6502036e-07 -384.45223 0 1030167 -384.45223 -384.45223 -1.2623177e-09 -1.2203263e-09 -1.90697e-09 -6.5965682e-10 -384.45223 0 Loop time of 0.90991 on 1 procs for 921 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.449761231 -384.452231866 -384.452231866 Force two-norm initial, final = 0.563903 3.38804e-12 Force max component initial, final = 0.541733 2.29813e-12 Final line search alpha, max atom move = 1 2.29813e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7688 | 0.7688 | 0.7688 | 0.0 | 84.49 Neigh | 0.039587 | 0.039587 | 0.039587 | 0.0 | 4.35 Comm | 0.026157 | 0.026157 | 0.026157 | 0.0 | 2.87 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.10 Other | | 0.07431 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030167 -384.41461 -384.41461 131.71113 -32.312902 44.391427 383.05487 -384.41461 0 1030200 -384.41627 -384.41627 -14.518477 -20.867675 -14.97396 -7.7137959 -384.41627 0 1030300 -384.4164 -384.4164 -0.47364902 -5.3654875 -0.04565801 3.9901984 -384.4164 0 1030400 -384.4164 -384.4164 0.47314535 -0.1661195 1.0259575 0.55959807 -384.4164 0 1030500 -384.4164 -384.4164 0.35854757 0.034550414 0.47006262 0.57102968 -384.4164 0 1030600 -384.4164 -384.4164 0.020017031 -0.013557294 -0.00070630827 0.074314696 -384.4164 0 1030700 -384.4164 -384.4164 0.0061969223 0.004779445 0.0082931755 0.0055181465 -384.4164 0 1030800 -384.4164 -384.4164 0.00057894608 0.00049524691 0.0015617492 -0.00032015791 -384.4164 0 1030900 -384.4164 -384.4164 -1.3142563e-05 -1.0636807e-05 -1.2172851e-05 -1.6618033e-05 -384.4164 0 1031000 -384.4164 -384.4164 4.6963844e-09 9.4802044e-09 3.6685024e-09 9.4044649e-10 -384.4164 0 1031052 -384.4164 -384.4164 -7.064061e-09 -6.50339e-09 -7.8952596e-09 -6.7935333e-09 -384.4164 0 Loop time of 1.02916 on 1 procs for 885 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.414609044 -384.416404187 -384.416404187 Force two-norm initial, final = 0.480677 1.61179e-11 Force max component initial, final = 0.461643 9.51711e-12 Final line search alpha, max atom move = 1 9.51711e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88298 | 0.88298 | 0.88298 | 0.0 | 85.80 Neigh | 0.02767 | 0.02767 | 0.02767 | 0.0 | 2.69 Comm | 0.025447 | 0.025447 | 0.025447 | 0.0 | 2.47 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.08 Other | | 0.09202 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031052 -384.38628 -384.38628 107.45261 -25.720853 37.31347 310.7652 -384.38628 0 1031100 -384.3874 -384.3874 -8.5196323 21.808427 -24.24224 -23.125084 -384.3874 0 1031200 -384.38746 -384.38746 -1.4648952 9.0298025 -4.1769555 -9.2475326 -384.38746 0 1031300 -384.38746 -384.38746 1.4359682 0.64649043 1.7722833 1.8891309 -384.38746 0 1031400 -384.38746 -384.38746 0.00019739302 0.00091722585 -0.00040308255 7.8035771e-05 -384.38746 0 1031485 -384.38746 -384.38746 1.1595199e-07 2.7561959e-07 -1.4012801e-07 2.1236438e-07 -384.38746 0 Loop time of 0.555538 on 1 procs for 433 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.386281791 -384.387463607 -384.387463607 Force two-norm initial, final = 0.389915 1.95691e-09 Force max component initial, final = 0.374614 4.3527e-10 Final line search alpha, max atom move = 0.5 2.17635e-10 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46518 | 0.46518 | 0.46518 | 0.0 | 83.73 Neigh | 0.027771 | 0.027771 | 0.027771 | 0.0 | 5.00 Comm | 0.025691 | 0.025691 | 0.025691 | 0.0 | 4.62 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.08 Other | | 0.03639 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031485 -384.36543 -384.36543 79.682493 -20.610072 27.977875 231.67968 -384.36543 0 1031500 -384.36598 -384.36598 -20.600128 -24.87394 17.935367 -54.861811 -384.36598 0 1031600 -384.3661 -384.3661 1.829851 4.4723386 1.1153171 -0.098102746 -384.3661 0 1031700 -384.3661 -384.3661 0.011796476 0.13533112 0.12236697 -0.22230866 -384.3661 0 1031800 -384.3661 -384.3661 0.046179855 -0.028634136 -0.013027323 0.18020102 -384.3661 0 1031900 -384.3661 -384.3661 -0.00010388322 0.00038890069 0.00015434334 -0.00085489368 -384.3661 0 1032000 -384.3661 -384.3661 7.4037362e-05 -0.0011566622 -0.00013785179 0.0015166261 -384.3661 0 1032100 -384.3661 -384.3661 -6.8229194e-06 5.8172163e-07 2.7625938e-05 -4.8676417e-05 -384.3661 0 1032200 -384.3661 -384.3661 5.0375902e-08 -3.4171324e-06 1.6822822e-06 1.8859779e-06 -384.3661 0 1032296 -384.3661 -384.3661 9.9232012e-10 2.1423967e-09 1.1494137e-09 -3.1485007e-10 -384.3661 0 Loop time of 1.06763 on 1 procs for 811 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.365433937 -384.366097493 -384.366097493 Force two-norm initial, final = 0.290816 5.17228e-12 Force max component initial, final = 0.279337 2.58367e-12 Final line search alpha, max atom move = 1 2.58367e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86666 | 0.86666 | 0.86666 | 0.0 | 81.18 Neigh | 0.046653 | 0.046653 | 0.046653 | 0.0 | 4.37 Comm | 0.02258 | 0.02258 | 0.02258 | 0.0 | 2.11 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.07 Other | | 0.1308 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032296 -384.35195 -384.35195 51.751713 -13.955262 18.267135 150.94327 -384.35195 0 1032300 -384.35198 -384.35198 -38.550748 -73.856707 -89.756273 47.960736 -384.35198 0 1032342 -384.35222 -384.35222 26.728312 44.523683 -3.2042215 38.865474 -384.35222 0 Loop time of 0.119211 on 1 procs for 46 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.35195042 -384.352223509 -384.352223509 Force two-norm initial, final = 0.189558 0.0714771 Force max component initial, final = 0.182021 0.0536994 Final line search alpha, max atom move = 1.75222e-06 9.40929e-08 Iterations, force evaluations = 46 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083755 | 0.083755 | 0.083755 | 0.0 | 70.26 Neigh | 0.028083 | 0.028083 | 0.028083 | 0.0 | 23.56 Comm | 0.0024655 | 0.0024655 | 0.0024655 | 0.0 | 2.07 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.05 Other | | 0.004835 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1032342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032342 -384.3453 -384.3453 52.409867 40.155565 5.8112365 111.2628 -384.3453 0 1032400 -384.34538 -384.34538 2.049808 1.7914903 3.3984238 0.9595098 -384.34538 0 1032500 -384.3454 -384.3454 -0.062081434 0.38393815 0.066698344 -0.6368808 -384.3454 0 1032600 -384.3454 -384.3454 0.29918455 -0.07763896 0.90944222 0.065750398 -384.3454 0 1032700 -384.3454 -384.3454 0.016739474 -0.0054679393 -0.035642267 0.091328629 -384.3454 0 1032800 -384.3454 -384.3454 -0.0017141132 -0.0025856503 -0.0024135533 -0.00014313588 -384.3454 0 1032900 -384.3454 -384.3454 7.3529954e-05 7.5545435e-05 7.877231e-05 6.6272116e-05 -384.3454 0 1033000 -384.3454 -384.3454 -3.7304106e-06 -2.8372724e-06 -4.2006376e-06 -4.1533219e-06 -384.3454 0 1033100 -384.3454 -384.3454 1.1006723e-08 4.5207191e-09 1.4294264e-08 1.4205185e-08 -384.3454 0 1033195 -384.3454 -384.3454 3.2502841e-09 2.533933e-09 6.0158218e-09 1.2010974e-09 -384.3454 0 Loop time of 1.68565 on 1 procs for 853 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.345298928 -384.345396152 -384.345396152 Force two-norm initial, final = 0.144267 8.0491e-12 Force max component initial, final = 0.13418 7.25583e-12 Final line search alpha, max atom move = 1 7.25583e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4221 | 1.4221 | 1.4221 | 0.0 | 84.37 Neigh | 0.028783 | 0.028783 | 0.028783 | 0.0 | 1.71 Comm | 0.040667 | 0.040667 | 0.040667 | 0.0 | 2.41 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.05 Other | | 0.193 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1033195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033195 -384.34604 -384.34604 -2.2443113 2.4808465 -1.0436311 -8.1701494 -384.34604 0 1033200 -384.34605 -384.34605 6.8162494 6.6351712 17.373369 -3.5597916 -384.34605 0 1033300 -384.34605 -384.34605 -0.67643721 -1.2668777 -0.87515055 0.11271657 -384.34605 0 1033400 -384.34605 -384.34605 -0.40419174 0.23663059 -0.405222 -1.0439838 -384.34605 0 1033500 -384.34605 -384.34605 -0.43194325 -0.82525605 -0.57111921 0.10054553 -384.34605 0 1033600 -384.34605 -384.34605 0.19248426 0.083807553 0.59573741 -0.10209217 -384.34605 0 1033700 -384.34605 -384.34605 -0.082673573 -0.12386378 -0.070224392 -0.053932542 -384.34605 0 1033800 -384.34605 -384.34605 -0.00022610938 0.0067809668 0.0028881523 -0.010347447 -384.34605 0 1033900 -384.34605 -384.34605 -0.0081325708 -0.0080956173 -0.0080912075 -0.0082108876 -384.34605 0 1034000 -384.34605 -384.34605 -1.9146537e-05 -1.880702e-05 -1.9023077e-05 -1.9609515e-05 -384.34605 0 1034100 -384.34605 -384.34605 -6.9545505e-08 -5.1942654e-08 -6.1574134e-08 -9.5119727e-08 -384.34605 0 1034120 -384.34605 -384.34605 -2.5548827e-09 -3.4490345e-09 -5.7087304e-10 -3.6447405e-09 -384.34605 0 Loop time of 1.95517 on 1 procs for 925 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.34604128 -384.346049443 -384.346049443 Force two-norm initial, final = 0.0127265 8.01383e-12 Force max component initial, final = 0.00985384 4.39585e-12 Final line search alpha, max atom move = 1 4.39585e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.745 | 1.745 | 1.745 | 0.0 | 89.25 Neigh | 0.001667 | 0.001667 | 0.001667 | 0.0 | 0.09 Comm | 0.026291 | 0.026291 | 0.026291 | 0.0 | 1.34 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.05 Other | | 0.181 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034120 -384.35405 -384.35405 -29.504095 9.3749359 -11.123725 -86.763496 -384.35405 0 1034200 -384.35449 -384.35449 -0.21962519 -0.17653407 -0.36881832 -0.11352317 -384.35449 0 1034300 -384.35449 -384.35449 -0.29214411 -0.66511583 -0.086515569 -0.12480095 -384.35449 0 1034400 -384.35449 -384.35449 -0.8764829 0.08932622 -0.6461377 -2.0726372 -384.35449 0 1034500 -384.35449 -384.35449 -0.44520629 -0.77045592 -0.50802439 -0.05713855 -384.35449 0 1034600 -384.35449 -384.35449 1.4297611e-05 1.00646e-05 -0.00014877292 0.00018160115 -384.35449 0 1034700 -384.35449 -384.35449 -3.720638e-06 -8.7054726e-05 8.7879984e-05 -1.1987172e-05 -384.35449 0 1034800 -384.35449 -384.35449 9.3442907e-08 6.8768261e-08 -7.3686926e-08 2.8524739e-07 -384.35449 0 1034900 -384.35449 -384.35449 -9.2368845e-08 -1.0038341e-07 -7.8327392e-08 -9.8395736e-08 -384.35449 0 1034903 -384.35449 -384.35449 2.2325619e-08 3.0221818e-08 1.4085244e-08 2.2669796e-08 -384.35449 0 Loop time of 1.04455 on 1 procs for 783 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.354049223 -384.354494889 -384.354494889 Force two-norm initial, final = 0.109411 4.9642e-11 Force max component initial, final = 0.104643 3.64465e-11 Final line search alpha, max atom move = 1 3.64465e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90262 | 0.90262 | 0.90262 | 0.0 | 86.41 Neigh | 0.028087 | 0.028087 | 0.028087 | 0.0 | 2.69 Comm | 0.039327 | 0.039327 | 0.039327 | 0.0 | 3.76 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.08 Other | | 0.07351 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1034903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034903 -384.36977 -384.36977 -56.283493 16.988174 -20.656023 -165.18263 -384.36977 0 1035000 -384.37013 -384.37013 1.9252265 2.4016331 1.3275835 2.046463 -384.37013 0 1035100 -384.37013 -384.37013 -0.066442362 0.15172807 -0.12812939 -0.22292577 -384.37013 0 1035200 -384.37013 -384.37013 -0.038012458 0.17529554 -0.23647407 -0.052858837 -384.37013 0 1035300 -384.37013 -384.37013 0.0062447673 -0.00080193936 0.013010163 0.0065260781 -384.37013 0 1035400 -384.37013 -384.37013 0.012280667 0.011163804 0.015025136 0.010653061 -384.37013 0 1035500 -384.37013 -384.37013 9.2863494e-06 6.1203569e-05 -4.0654769e-05 7.3102485e-06 -384.37013 0 1035600 -384.37013 -384.37013 1.8437873e-07 8.9820822e-07 -4.1422267e-07 6.9150651e-08 -384.37013 0 1035700 -384.37013 -384.37013 -2.4989992e-09 -7.6929691e-09 -4.5192863e-09 4.7152579e-09 -384.37013 0 1035710 -384.37013 -384.37013 5.6339465e-09 9.4528919e-09 6.4402841e-09 1.0086634e-09 -384.37013 0 Loop time of 1.46314 on 1 procs for 807 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.36977475 -384.370133944 -384.370133944 Force two-norm initial, final = 0.207663 1.5288e-11 Force max component initial, final = 0.199209 1.13982e-11 Final line search alpha, max atom move = 1 1.13982e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2626 | 1.2626 | 1.2626 | 0.0 | 86.29 Neigh | 0.021319 | 0.021319 | 0.021319 | 0.0 | 1.46 Comm | 0.0258 | 0.0258 | 0.0258 | 0.0 | 1.76 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.06 Other | | 0.1523 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035710 -384.3929 -384.3929 -83.434976 19.708381 -30.580798 -239.43251 -384.3929 0 1035800 -384.39364 -384.39364 -0.66663448 0.61361187 -2.7482051 0.13468974 -384.39364 0 1035900 -384.39365 -384.39365 -0.086133793 -1.0812492 0.80637532 0.016472503 -384.39365 0 1036000 -384.39365 -384.39365 0.058811728 0.043129293 0.10762415 0.025681744 -384.39365 0 1036100 -384.39365 -384.39365 -0.023280698 -0.0055743767 -0.048360541 -0.015907177 -384.39365 0 1036200 -384.39365 -384.39365 0.0022879002 0.0026937724 0.0022975621 0.0018723662 -384.39365 0 1036266 -384.39365 -384.39365 0.00111736 0.0010513714 0.0010293387 0.0012713699 -384.39365 0 Loop time of 1.15057 on 1 procs for 556 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.392896518 -384.393654558 -384.393654558 Force two-norm initial, final = 0.300535 2.36235e-06 Force max component initial, final = 0.288721 1.53317e-06 Final line search alpha, max atom move = 1 1.53317e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9888 | 0.9888 | 0.9888 | 0.0 | 85.94 Neigh | 0.036683 | 0.036683 | 0.036683 | 0.0 | 3.19 Comm | 0.029115 | 0.029115 | 0.029115 | 0.0 | 2.53 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.05 Other | | 0.09528 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036266 -384.42328 -384.42328 -107.43847 23.452776 -37.429485 -308.33871 -384.42328 0 1036300 -384.42447 -384.42447 -2.2350533 -0.87347408 0.53585613 -6.3675418 -384.42447 0 1036400 -384.42455 -384.42455 1.0861407 -1.4123158 2.9325794 1.7381585 -384.42455 0 1036500 -384.42455 -384.42455 0.39195085 0.062003779 0.26071167 0.85313709 -384.42455 0 1036600 -384.42455 -384.42455 0.37258875 0.2635763 0.27051166 0.5836783 -384.42455 0 1036700 -384.42455 -384.42455 0.11533721 0.092418321 0.13962165 0.11397166 -384.42455 0 1036800 -384.42455 -384.42455 -0.00033345378 -0.0019488302 -4.6366469e-08 0.00094851521 -384.42455 0 1036900 -384.42455 -384.42455 -1.6582304e-05 -0.000134504 0.00021053705 -0.00012577995 -384.42455 0 1037000 -384.42455 -384.42455 -1.1460006e-05 -9.8714677e-06 -1.3453702e-05 -1.105485e-05 -384.42455 0 1037100 -384.42455 -384.42455 -6.0148338e-09 -3.0277637e-08 -1.0003621e-08 2.2236756e-08 -384.42455 0 1037143 -384.42455 -384.42455 3.2521629e-09 1.9993865e-09 1.6724248e-09 6.0846775e-09 -384.42455 0 Loop time of 1.54814 on 1 procs for 877 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.423281412 -384.424553367 -384.424553367 Force two-norm initial, final = 0.386606 8.20495e-12 Force max component initial, final = 0.371749 7.33654e-12 Final line search alpha, max atom move = 1 7.33654e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3534 | 1.3534 | 1.3534 | 0.0 | 87.42 Neigh | 0.027327 | 0.027327 | 0.027327 | 0.0 | 1.77 Comm | 0.027173 | 0.027173 | 0.027173 | 0.0 | 1.76 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.06 Other | | 0.1391 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037143 -384.46067 -384.46067 -129.14187 26.915459 -43.675016 -370.66604 -384.46067 0 1037200 -384.46249 -384.46249 -4.2600352 2.645007 -5.5393974 -9.8857153 -384.46249 0 1037300 -384.46253 -384.46253 -0.39378118 -0.25231261 -0.49097784 -0.4380531 -384.46253 0 1037400 -384.46253 -384.46253 -0.18554582 -0.33398293 -0.12191098 -0.10074356 -384.46253 0 1037500 -384.46253 -384.46253 -0.15178442 -0.091945206 -0.21160684 -0.1518012 -384.46253 0 1037600 -384.46253 -384.46253 0.00063877059 0.00027874473 0.00083293351 0.00080463354 -384.46253 0 1037700 -384.46253 -384.46253 -1.6823697e-05 0.00010892639 -0.00010544422 -5.3953259e-05 -384.46253 0 1037800 -384.46253 -384.46253 2.274081e-07 -6.7044756e-07 8.781773e-07 4.7449454e-07 -384.46253 0 1037882 -384.46253 -384.46253 -4.2965714e-07 -2.4190084e-07 -4.3084222e-07 -6.1622836e-07 -384.46253 0 Loop time of 1.54063 on 1 procs for 739 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.460668708 -384.462534415 -384.462534415 Force two-norm initial, final = 0.464569 9.53217e-10 Force max component initial, final = 0.446797 7.42868e-10 Final line search alpha, max atom move = 1 7.42868e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3062 | 1.3062 | 1.3062 | 0.0 | 84.79 Neigh | 0.017615 | 0.017615 | 0.017615 | 0.0 | 1.14 Comm | 0.040615 | 0.040615 | 0.040615 | 0.0 | 2.64 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.05 Other | | 0.1752 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1037882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037882 -384.50455 -384.50455 -147.72637 28.538354 -47.818788 -423.89868 -384.50455 0 1037900 -384.50664 -384.50664 -107.65789 -159.4985 -90.993999 -72.481168 -384.50664 0 1038000 -384.50702 -384.50702 12.899686 1.3562743 24.899013 12.44377 -384.50702 0 1038100 -384.50703 -384.50703 0.34446959 -0.9568546 2.340024 -0.34976062 -384.50703 0 1038200 -384.50703 -384.50703 -0.072816382 -0.065123542 -0.055418656 -0.097906949 -384.50703 0 1038300 -384.50703 -384.50703 -0.0013297292 0.0019336149 -0.0036982418 -0.0022245606 -384.50703 0 1038400 -384.50703 -384.50703 -0.0014491494 -0.00057944312 -0.0022239575 -0.0015440475 -384.50703 0 1038500 -384.50703 -384.50703 -1.3642885e-05 -9.9047437e-05 -4.8382577e-05 0.00010650136 -384.50703 0 1038600 -384.50703 -384.50703 -7.2279585e-05 -8.2584771e-05 -6.1539554e-05 -7.2714429e-05 -384.50703 0 1038688 -384.50703 -384.50703 -1.9682488e-09 -3.3688927e-09 -4.8522515e-09 2.3163979e-09 -384.50703 0 Loop time of 1.1514 on 1 procs for 806 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.504552021 -384.507031179 -384.507031179 Force two-norm initial, final = 0.530987 1.16317e-11 Force max component initial, final = 0.510832 5.84588e-12 Final line search alpha, max atom move = 1 5.84588e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96835 | 0.96835 | 0.96835 | 0.0 | 84.10 Neigh | 0.043168 | 0.043168 | 0.043168 | 0.0 | 3.75 Comm | 0.040098 | 0.040098 | 0.040098 | 0.0 | 3.48 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.08 Other | | 0.09873 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038688 -384.55366 -384.55366 -160.61553 30.43044 -48.588055 -463.68897 -384.55366 0 1038700 -384.55589 -384.55589 221.88203 144.39788 390.52052 130.72769 -384.55589 0 1038800 -384.55667 -384.55667 -1.2607306 -0.57200097 -2.321136 -0.88905495 -384.55667 0 1038900 -384.55667 -384.55667 0.27029757 0.23041225 0.27806651 0.30241394 -384.55667 0 1039000 -384.55667 -384.55667 -0.051227217 -0.036184553 -0.069694083 -0.047803016 -384.55667 0 1039100 -384.55667 -384.55667 -1.5546666e-05 -0.00033684764 9.5241938e-06 0.00028068345 -384.55667 0 1039200 -384.55667 -384.55667 -4.2154413e-05 -3.4074629e-05 -3.6669553e-05 -5.5719055e-05 -384.55667 0 1039300 -384.55667 -384.55667 -3.3078428e-07 -6.2067328e-07 -2.5586113e-08 -3.4609345e-07 -384.55667 0 1039365 -384.55667 -384.55667 1.9934455e-09 -1.8680869e-08 1.6508217e-08 8.1529881e-09 -384.55667 0 Loop time of 0.932224 on 1 procs for 677 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.553655351 -384.556670584 -384.556670584 Force two-norm initial, final = 0.580519 4.3684e-11 Force max component initial, final = 0.558621 2.24942e-11 Final line search alpha, max atom move = 1 2.24942e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77156 | 0.77156 | 0.77156 | 0.0 | 82.77 Neigh | 0.028752 | 0.028752 | 0.028752 | 0.0 | 3.08 Comm | 0.020252 | 0.020252 | 0.020252 | 0.0 | 2.17 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.08 Other | | 0.1108 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039365 -384.60701 -384.60701 -170.09571 22.806064 -46.439505 -486.65369 -384.60701 0 1039400 -384.61019 -384.61019 -20.979467 -15.360788 -16.560034 -31.017577 -384.61019 0 1039500 -384.61038 -384.61038 0.026148683 3.3816041 -4.9835339 1.6803759 -384.61038 0 1039600 -384.61038 -384.61038 -0.74011492 -1.315215 -0.66051194 -0.24461781 -384.61038 0 1039700 -384.61039 -384.61039 -0.26424273 -0.24513134 -0.18538727 -0.36220958 -384.61039 0 1039800 -384.61039 -384.61039 -0.11648005 0.37575669 -0.46657453 -0.25862232 -384.61039 0 1039900 -384.61039 -384.61039 0.0059963033 0.0023599415 0.0043339091 0.011295059 -384.61039 0 1039923 -384.61039 -384.61039 -0.0074649577 0.024878801 -0.032880738 -0.014392937 -384.61039 0 Loop time of 1.23895 on 1 procs for 558 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.607010757 -384.610386345 -384.610386345 Force two-norm initial, final = 0.608441 5.78583e-05 Force max component initial, final = 0.586109 3.95895e-05 Final line search alpha, max atom move = 1 3.95895e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99693 | 0.99693 | 0.99693 | 0.0 | 80.47 Neigh | 0.089343 | 0.089343 | 0.089343 | 0.0 | 7.21 Comm | 0.022442 | 0.022442 | 0.022442 | 0.0 | 1.81 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.05 Other | | 0.1295 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 77 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039923 -384.66175 -384.66175 -169.92767 14.288008 -38.743044 -485.32797 -384.66175 0 1040000 -384.6651 -384.6651 13.398221 19.405265 26.719551 -5.9301521 -384.6651 0 1040100 -384.66515 -384.66515 -0.51364131 -0.40835979 -0.52956286 -0.60300127 -384.66515 0 1040200 -384.66516 -384.66516 -0.06144271 -0.14498376 -0.085827577 0.046483211 -384.66516 0 1040300 -384.66516 -384.66516 -0.032667445 0.18579964 -0.27169299 -0.012108979 -384.66516 0 1040400 -384.66516 -384.66516 0.047362164 0.04019085 0.054238877 0.047656763 -384.66516 0 1040500 -384.66516 -384.66516 0.0008414146 0.0059230836 -0.0032564552 -0.00014238459 -384.66516 0 1040600 -384.66516 -384.66516 0.00012315616 0.00017892666 0.00060865853 -0.0004181167 -384.66516 0 1040700 -384.66516 -384.66516 1.2257112e-06 1.2467365e-06 1.1619796e-06 1.2684175e-06 -384.66516 0 1040765 -384.66516 -384.66516 -2.9269293e-09 3.880813e-08 -7.3482665e-09 -4.0240651e-08 -384.66516 0 Loop time of 1.47975 on 1 procs for 842 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.661749299 -384.665156366 -384.665156366 Force two-norm initial, final = 0.605969 6.84086e-11 Force max component initial, final = 0.584331 4.84594e-11 Final line search alpha, max atom move = 1 4.84594e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2963 | 1.2963 | 1.2963 | 0.0 | 87.60 Neigh | 0.046551 | 0.046551 | 0.046551 | 0.0 | 3.15 Comm | 0.026828 | 0.026828 | 0.026828 | 0.0 | 1.81 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.06 Other | | 0.109 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040765 -384.71436 -384.71436 -159.51618 0.82927648 -24.98274 -454.39507 -384.71436 0 1040800 -384.71718 -384.71718 -7.8638384 12.359996 -24.508973 -11.442538 -384.71718 0 1040900 -384.71738 -384.71738 -0.9141515 -0.052121851 -0.97672919 -1.7136035 -384.71738 0 1041000 -384.71739 -384.71739 1.3753701 1.8253167 0.87039806 1.4303957 -384.71739 0 1041100 -384.71739 -384.71739 0.1976245 0.15823625 0.21007661 0.22456064 -384.71739 0 1041200 -384.71739 -384.71739 0.0096043252 -0.0067401407 0.0010910208 0.034462095 -384.71739 0 1041285 -384.71739 -384.71739 0.00093408168 -0.0013510951 0.001262981 0.0028903591 -384.71739 0 Loop time of 0.5312 on 1 procs for 520 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.714362779 -384.717387505 -384.717387505 Force two-norm initial, final = 0.566588 6.45628e-06 Force max component initial, final = 0.546925 3.47968e-06 Final line search alpha, max atom move = 1 3.47968e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44944 | 0.44944 | 0.44944 | 0.0 | 84.61 Neigh | 0.023326 | 0.023326 | 0.023326 | 0.0 | 4.39 Comm | 0.014983 | 0.014983 | 0.014983 | 0.0 | 2.82 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.09 Other | | 0.04287 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041285 -384.76088 -384.76088 -138.82824 -19.480606 -4.8814554 -392.12265 -384.76088 0 1041300 -384.7628 -384.7628 -0.46435574 19.273993 -3.7851063 -16.881954 -384.7628 0 1041400 -384.76314 -384.76314 8.781958 9.0409283 12.461638 4.8433077 -384.76314 0 1041500 -384.76314 -384.76314 -0.1768224 0.26643921 -0.060799154 -0.73610726 -384.76314 0 1041597 -384.76314 -384.76314 -0.048879251 -0.053832647 -0.04825746 -0.044547647 -384.76314 0 Loop time of 0.514695 on 1 procs for 312 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.76088389 -384.763144689 -384.763144689 Force two-norm initial, final = 0.489055 0.000103695 Force max component initial, final = 0.471846 6.47529e-05 Final line search alpha, max atom move = 1 6.47529e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40404 | 0.40404 | 0.40404 | 0.0 | 78.50 Neigh | 0.04068 | 0.04068 | 0.04068 | 0.0 | 7.90 Comm | 0.024125 | 0.024125 | 0.024125 | 0.0 | 4.69 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.06 Other | | 0.04547 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 83 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041597 -384.79654 -384.79654 -105.41479 -42.006625 20.833883 -295.07163 -384.79654 0 1041600 -384.79664 -384.79664 91.218485 57.967273 2.8303589 212.85782 -384.79664 0 1041700 -384.79782 -384.79782 -3.1968895 -5.4840987 -0.27252839 -3.8340416 -384.79782 0 1041800 -384.79783 -384.79783 -1.0885709 -1.4134227 -0.59682294 -1.255467 -384.79783 0 1041900 -384.79783 -384.79783 -0.11992703 -0.24408696 0.02146399 -0.13715812 -384.79783 0 1042000 -384.79783 -384.79783 0.52253341 0.64894039 0.85047562 0.068184215 -384.79783 0 1042100 -384.79783 -384.79783 -0.0048669692 -0.0022917197 0.011217695 -0.023526883 -384.79783 0 1042200 -384.79783 -384.79783 -0.0085725499 -0.011762366 -0.0092601073 -0.0046951759 -384.79783 0 1042243 -384.79783 -384.79783 0.0095589685 0.0097595258 0.0075572659 0.011360114 -384.79783 0 Loop time of 1.15662 on 1 procs for 646 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.79653612 -384.797825328 -384.797825328 Force two-norm initial, final = 0.372122 2.2493e-05 Force max component initial, final = 0.354985 1.36689e-05 Final line search alpha, max atom move = 1 1.36689e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94514 | 0.94514 | 0.94514 | 0.0 | 81.72 Neigh | 0.068692 | 0.068692 | 0.068692 | 0.0 | 5.94 Comm | 0.018589 | 0.018589 | 0.018589 | 0.0 | 1.61 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.06 Other | | 0.1234 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042243 -384.8174 -384.8174 -61.55242 -64.464514 50.027488 -170.22023 -384.8174 0 1042300 -384.81783 -384.81783 -4.3702035 -9.0808148 2.3604244 -6.3902202 -384.81783 0 1042400 -384.81785 -384.81785 0.06999643 -0.079120197 0.16224119 0.1268683 -384.81785 0 1042500 -384.81785 -384.81785 -0.8696428 -0.63216123 -1.0897427 -0.88702447 -384.81785 0 1042600 -384.81785 -384.81785 -0.43141089 -0.14702217 -0.57114046 -0.57607004 -384.81785 0 1042700 -384.81785 -384.81785 -0.0047221672 -0.089451561 0.10861607 -0.033331012 -384.81785 0 1042800 -384.81785 -384.81785 -0.00026628522 -0.00057773846 -0.00040983865 0.00018872145 -384.81785 0 1042900 -384.81785 -384.81785 -1.7872247e-05 -1.7821642e-05 -1.41172e-05 -2.1677901e-05 -384.81785 0 1043000 -384.81785 -384.81785 9.5172679e-08 2.9423678e-07 3.2915773e-07 -3.3787647e-07 -384.81785 0 1043100 -384.81785 -384.81785 -7.9664216e-09 -5.7141267e-09 1.2344591e-08 -3.0529729e-08 -384.81785 0 1043152 -384.81785 -384.81785 -2.4437903e-09 -5.8087681e-09 -4.5674004e-10 -1.0658627e-09 -384.81785 0 Loop time of 1.15011 on 1 procs for 909 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.817398837 -384.817847766 -384.817847766 Force two-norm initial, final = 0.23418 1.13329e-11 Force max component initial, final = 0.204751 6.98675e-12 Final line search alpha, max atom move = 1 6.98675e-12 Iterations, force evaluations = 909 1817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99823 | 0.99823 | 0.99823 | 0.0 | 86.79 Neigh | 0.020434 | 0.020434 | 0.020434 | 0.0 | 1.78 Comm | 0.0252 | 0.0252 | 0.0252 | 0.0 | 2.19 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.08 Other | | 0.1052 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 43 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043152 -384.82268 -384.82268 -16.749161 -89.567991 78.130446 -38.809938 -384.82268 0 1043200 -384.82273 -384.82273 -0.027798212 0.076075223 0.089996775 -0.24946663 -384.82273 0 1043300 -384.82274 -384.82274 0.16136888 1.1224315 0.3773539 -1.0156787 -384.82274 0 1043400 -384.82274 -384.82274 0.30830883 0.51050032 0.42351303 -0.0090868535 -384.82274 0 1043500 -384.82274 -384.82274 0.023282854 0.015060187 0.018687806 0.03610057 -384.82274 0 1043600 -384.82274 -384.82274 -0.00016062119 0.00031813409 -0.0001986709 -0.00060132677 -384.82274 0 1043700 -384.82274 -384.82274 1.8017995e-05 -1.7685405e-06 5.5383854e-05 4.3867224e-07 -384.82274 0 1043800 -384.82274 -384.82274 2.4488266e-05 2.2955164e-05 3.198917e-05 1.8520464e-05 -384.82274 0 1043900 -384.82274 -384.82274 4.2910674e-08 -1.6206113e-08 1.0751081e-07 3.7427323e-08 -384.82274 0 1043951 -384.82274 -384.82274 2.5430782e-09 1.4977066e-09 4.8757291e-09 1.2557988e-09 -384.82274 0 Loop time of 0.920185 on 1 procs for 799 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.822680615 -384.822735813 -384.822735813 Force two-norm initial, final = 0.151375 7.16121e-12 Force max component initial, final = 0.107728 5.86316e-12 Final line search alpha, max atom move = 1 5.86316e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80145 | 0.80145 | 0.80145 | 0.0 | 87.10 Neigh | 0.0046165 | 0.0046165 | 0.0046165 | 0.0 | 0.50 Comm | 0.01993 | 0.01993 | 0.01993 | 0.0 | 2.17 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.08 Other | | 0.09326 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043951 -384.81287 -384.81287 28.330533 -105.26593 102.75304 87.504485 -384.81287 0 1044000 -384.81302 -384.81302 8.2164949 14.634552 2.6970447 7.3178884 -384.81302 0 1044100 -384.81302 -384.81302 0.21403989 0.24495285 0.45428029 -0.057113455 -384.81302 0 1044200 -384.81302 -384.81302 0.18310661 0.079463565 0.11177843 0.35807784 -384.81302 0 1044300 -384.81302 -384.81302 0.23541121 0.33071486 0.46978216 -0.094263394 -384.81302 0 1044400 -384.81302 -384.81302 -0.0020320218 0.022202087 0.0064441299 -0.034742282 -384.81302 0 1044500 -384.81302 -384.81302 -0.063984464 -0.054575687 -0.06480756 -0.072570146 -384.81302 0 1044600 -384.81302 -384.81302 0.01332352 0.0081487009 0.007144168 0.024677691 -384.81302 0 1044700 -384.81302 -384.81302 -0.00025558921 -0.00029221419 0.00033887933 -0.00081343276 -384.81302 0 1044800 -384.81302 -384.81302 -1.5376753e-06 3.9615208e-05 -3.3078324e-05 -1.114991e-05 -384.81302 0 1044900 -384.81302 -384.81302 1.2474626e-08 4.9448568e-07 -3.7330477e-07 -8.3757037e-08 -384.81302 0 1044933 -384.81302 -384.81302 -1.8740442e-08 -1.0235423e-07 -4.0223622e-08 8.6356525e-08 -384.81302 0 Loop time of 1.25734 on 1 procs for 982 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.812866035 -384.813021365 -384.813021365 Force two-norm initial, final = 0.208274 1.69165e-10 Force max component initial, final = 0.126606 1.23138e-10 Final line search alpha, max atom move = 1 1.23138e-10 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0984 | 1.0984 | 1.0984 | 0.0 | 87.36 Neigh | 0.0094793 | 0.0094793 | 0.0094793 | 0.0 | 0.75 Comm | 0.050337 | 0.050337 | 0.050337 | 0.0 | 4.00 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.08 Other | | 0.09792 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1044933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044933 -384.79096 -384.79096 66.564576 -110.32669 116.61486 193.40556 -384.79096 0 1045000 -384.7915 -384.7915 -5.2811317 6.4492894 -8.8495909 -13.443094 -384.7915 0 1045100 -384.79151 -384.79151 -1.6659791 -2.2022373 -1.4105459 -1.385154 -384.79151 0 1045200 -384.79151 -384.79151 -0.36897326 0.15211508 -0.29072301 -0.96831184 -384.79151 0 1045300 -384.79151 -384.79151 -0.1586384 -0.22331085 -0.099584236 -0.15302011 -384.79151 0 1045400 -384.79151 -384.79151 3.1412732e-05 -0.0010492251 0.0040501447 -0.0029066815 -384.79151 0 1045500 -384.79151 -384.79151 -7.3805027e-06 -3.3032373e-06 -3.5765925e-06 -1.5261678e-05 -384.79151 0 1045600 -384.79151 -384.79151 -6.5689885e-08 -3.251769e-08 -5.8015059e-08 -1.065369e-07 -384.79151 0 1045700 -384.79151 -384.79151 -7.6686675e-10 1.9358332e-08 -5.5486082e-08 3.382715e-08 -384.79151 0 1045717 -384.79151 -384.79151 2.7316895e-08 4.6398657e-08 2.7643611e-08 7.9084175e-09 -384.79151 0 Loop time of 1.24709 on 1 procs for 784 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790957001 -384.791511823 -384.791511823 Force two-norm initial, final = 0.308999 6.66627e-11 Force max component initial, final = 0.232622 5.58278e-11 Final line search alpha, max atom move = 1 5.58278e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.103 | 1.103 | 1.103 | 0.0 | 88.45 Neigh | 0.022202 | 0.022202 | 0.022202 | 0.0 | 1.78 Comm | 0.03919 | 0.03919 | 0.03919 | 0.0 | 3.14 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.07 Other | | 0.08166 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045717 -384.76172 -384.76172 91.567989 -110.36605 123.76692 261.3031 -384.76172 0 1045800 -384.76267 -384.76267 2.4050683 2.2888702 2.2623394 2.6639954 -384.76267 0 1045900 -384.76268 -384.76268 -0.25869183 -0.45293991 -0.17251353 -0.15062203 -384.76268 0 1046000 -384.76268 -384.76268 -0.032847079 -0.015742389 -0.049936043 -0.032862805 -384.76268 0 1046100 -384.76268 -384.76268 0.007996539 0.015115642 0.0026880137 0.0061859613 -384.76268 0 1046200 -384.76268 -384.76268 0.00032049806 0.00016433508 0.00038379229 0.00041336681 -384.76268 0 1046300 -384.76268 -384.76268 1.681925e-06 5.5758283e-06 2.7535631e-06 -3.2836163e-06 -384.76268 0 1046400 -384.76268 -384.76268 2.3032238e-08 1.4562437e-08 6.1797938e-08 -7.2636617e-09 -384.76268 0 1046479 -384.76268 -384.76268 -1.5043023e-09 -1.8910864e-09 -3.8403991e-10 -2.2377805e-09 -384.76268 0 Loop time of 0.95408 on 1 procs for 762 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.761720444 -384.762677494 -384.762677494 Force two-norm initial, final = 0.381964 4.50647e-12 Force max component initial, final = 0.314317 2.69143e-12 Final line search alpha, max atom move = 1 2.69143e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80969 | 0.80969 | 0.80969 | 0.0 | 84.87 Neigh | 0.016705 | 0.016705 | 0.016705 | 0.0 | 1.75 Comm | 0.033093 | 0.033093 | 0.033093 | 0.0 | 3.47 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.07 Other | | 0.09376 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046479 -384.72997 -384.72997 101.8753 -104.59454 119.57249 290.64795 -384.72997 0 1046500 -384.731 -384.731 2.6898926 6.8343315 -9.6058946 10.841241 -384.731 0 1046600 -384.73112 -384.73112 -0.28748856 -3.190558 5.9937479 -3.6656556 -384.73112 0 1046700 -384.73113 -384.73113 -0.76245603 -1.4412272 -0.46101188 -0.38512902 -384.73113 0 1046800 -384.73113 -384.73113 -0.082794063 -0.14772312 -0.068122485 -0.032536584 -384.73113 0 1046900 -384.73113 -384.73113 -0.0046092244 -0.0088673983 0.0061330262 -0.011093301 -384.73113 0 1047000 -384.73113 -384.73113 0.00019001317 1.760475e-05 0.00030224045 0.0002501943 -384.73113 0 1047058 -384.73113 -384.73113 -7.9954659e-08 -2.6970689e-05 7.1523686e-05 -4.479286e-05 -384.73113 0 Loop time of 0.879 on 1 procs for 579 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.729966434 -384.731125774 -384.731125774 Force two-norm initial, final = 0.40963 1.09672e-07 Force max component initial, final = 0.349662 8.60482e-08 Final line search alpha, max atom move = 1 8.60482e-08 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72234 | 0.72234 | 0.72234 | 0.0 | 82.18 Neigh | 0.089066 | 0.089066 | 0.089066 | 0.0 | 10.13 Comm | 0.01768 | 0.01768 | 0.01768 | 0.0 | 2.01 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.07 Other | | 0.0492 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047058 -384.69886 -384.69886 102.17794 -92.545506 109.19539 289.88392 -384.69886 0 1047100 -384.69994 -384.69994 3.3532587 5.9383273 2.4360965 1.6853524 -384.69994 0 1047200 -384.7 -384.7 -0.24262622 0.23964786 -1.2109881 0.24346159 -384.7 0 1047300 -384.7 -384.7 -0.14658412 -0.15088229 -0.12471437 -0.1641557 -384.7 0 1047400 -384.7 -384.7 -0.29148806 -0.077617219 -0.41315928 -0.38368766 -384.7 0 1047500 -384.7 -384.7 0.018517341 0.070938068 -0.033626678 0.018240634 -384.7 0 1047600 -384.7 -384.7 -0.0006017534 -0.0052991835 0.0025357105 0.0009582128 -384.7 0 1047700 -384.7 -384.7 0.00027480953 0.0041645863 0.0050132493 -0.008353407 -384.7 0 1047800 -384.7 -384.7 2.2637837e-06 8.7070087e-06 3.2967595e-06 -5.2124169e-06 -384.7 0 1047900 -384.7 -384.7 -1.4069085e-08 -2.3855224e-08 -8.8956952e-10 -1.7462462e-08 -384.7 0 1047910 -384.7 -384.7 -1.9957995e-08 -2.7255105e-08 -1.9874899e-08 -1.274398e-08 -384.7 0 Loop time of 1.30219 on 1 procs for 852 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.698863748 -384.699996435 -384.699996435 Force two-norm initial, final = 0.400174 4.50296e-11 Force max component initial, final = 0.348795 3.28065e-11 Final line search alpha, max atom move = 1 3.28065e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1441 | 1.1441 | 1.1441 | 0.0 | 87.86 Neigh | 0.037695 | 0.037695 | 0.037695 | 0.0 | 2.89 Comm | 0.025535 | 0.025535 | 0.025535 | 0.0 | 1.96 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.07 Other | | 0.09374 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047910 -384.67104 -384.67104 93.194091 -77.11832 93.517633 263.18296 -384.67104 0 1048000 -384.67195 -384.67195 -34.474494 -11.970168 -27.922107 -63.531207 -384.67195 0 1048100 -384.67196 -384.67196 0.94102429 1.220783 1.2642465 0.33804343 -384.67196 0 1048200 -384.67196 -384.67196 0.034083643 0.1344709 0.053703356 -0.085923326 -384.67196 0 1048300 -384.67196 -384.67196 0.01440891 0.046420742 0.037684092 -0.040878102 -384.67196 0 1048400 -384.67196 -384.67196 0.00010746398 5.9638597e-05 0.00017200234 9.0750992e-05 -384.67196 0 1048500 -384.67196 -384.67196 -2.4900948e-05 -8.420547e-05 -1.1607351e-05 2.1109977e-05 -384.67196 0 1048600 -384.67196 -384.67196 8.2858323e-08 1.3130556e-07 1.0173437e-07 1.5535042e-08 -384.67196 0 1048700 -384.67196 -384.67196 -1.7883008e-09 -1.2825851e-09 -1.7441927e-09 -2.3381245e-09 -384.67196 0 1048727 -384.67196 -384.67196 1.0527764e-09 5.9261796e-09 -6.1783702e-09 3.4105198e-09 -384.67196 0 Loop time of 1.36834 on 1 procs for 817 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.671039912 -384.671964837 -384.671964837 Force two-norm initial, final = 0.358828 1.15603e-11 Force max component initial, final = 0.316717 7.43566e-12 Final line search alpha, max atom move = 1 7.43566e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1646 | 1.1646 | 1.1646 | 0.0 | 85.11 Neigh | 0.027563 | 0.027563 | 0.027563 | 0.0 | 2.01 Comm | 0.065851 | 0.065851 | 0.065851 | 0.0 | 4.81 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.07 Other | | 0.1093 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048727 -384.64827 -384.64827 77.376817 -59.834917 74.368835 217.59653 -384.64827 0 1048800 -384.6489 -384.6489 -1.29735 -6.1985269 9.9256217 -7.6191448 -384.6489 0 1048900 -384.6489 -384.6489 -0.52541534 -0.13856145 -0.55940378 -0.87828078 -384.6489 0 1049000 -384.6489 -384.6489 -0.54550258 -0.89797767 -0.52002469 -0.21850539 -384.6489 0 1049100 -384.6489 -384.6489 -0.1943948 -0.53247448 0.051814657 -0.10252458 -384.6489 0 1049200 -384.6489 -384.6489 0.0038480113 0.0017530353 -0.019821388 0.029612387 -384.6489 0 1049300 -384.6489 -384.6489 0.0059224642 0.0078717504 0.0071286151 0.0027670271 -384.6489 0 1049400 -384.6489 -384.6489 0.00014332071 0.00014181123 0.00057986685 -0.00029171595 -384.6489 0 1049500 -384.6489 -384.6489 2.4718485e-09 -1.7528404e-07 1.7950636e-07 3.1932252e-09 -384.6489 0 Loop time of 1.28927 on 1 procs for 773 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.648272102 -384.648903248 -384.648903248 Force two-norm initial, final = 0.294344 5.43866e-10 Force max component initial, final = 0.261896 2.16067e-10 Final line search alpha, max atom move = 0.5 1.08034e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1327 | 1.1327 | 1.1327 | 0.0 | 87.86 Neigh | 0.030299 | 0.030299 | 0.030299 | 0.0 | 2.35 Comm | 0.023664 | 0.023664 | 0.023664 | 0.0 | 1.84 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.07 Other | | 0.1016 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19459 ave 19459 max 19459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19459 Ave neighs/atom = 167.75 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049500 -384.63137 -384.63137 58.239674 -40.374762 53.651414 161.44237 -384.63137 0 1049600 -384.63171 -384.63171 1.7564993 1.2368266 1.8059707 2.2267004 -384.63171 0 1049700 -384.63171 -384.63171 -0.15439767 -0.28345937 -0.054272093 -0.12546155 -384.63171 0 1049800 -384.63171 -384.63171 -0.22770784 -0.24034961 -0.21464313 -0.22813077 -384.63171 0 1049900 -384.63171 -384.63171 -0.2657672 -0.19202211 -0.31088906 -0.29439042 -384.63171 0 1050000 -384.63171 -384.63171 -0.00032327159 -0.0013498742 4.3293961e-05 0.00033676543 -384.63171 0 1050100 -384.63171 -384.63171 6.1409074e-06 -0.00015054257 8.5705926e-05 8.3259369e-05 -384.63171 0 1050200 -384.63171 -384.63171 7.7649653e-06 5.0884449e-06 1.0919255e-05 7.2871956e-06 -384.63171 0 1050300 -384.63171 -384.63171 3.0849769e-10 2.7838078e-09 -1.2503634e-10 -1.7332784e-09 -384.63171 0 1050347 -384.63171 -384.63171 7.088154e-09 3.6910908e-09 9.7563115e-09 7.8170598e-09 -384.63171 0 Loop time of 1.56973 on 1 procs for 847 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.631369069 -384.631714383 -384.631714383 Force two-norm initial, final = 0.216591 1.66288e-11 Force max component initial, final = 0.194333 1.17447e-11 Final line search alpha, max atom move = 1 1.17447e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3987 | 1.3987 | 1.3987 | 0.0 | 89.10 Neigh | 0.048876 | 0.048876 | 0.048876 | 0.0 | 3.11 Comm | 0.026057 | 0.026057 | 0.026057 | 0.0 | 1.66 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.06 Other | | 0.09498 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 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 : 1050347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050347 -384.6212 -384.6212 35.518062 -21.223004 32.025752 95.751439 -384.6212 0 1050400 -384.62132 -384.62132 0.034676452 -7.6976599 3.4849793 4.3167099 -384.62132 0 1050500 -384.62132 -384.62132 -0.92504447 -1.2772102 -0.61229614 -0.88562702 -384.62132 0 1050600 -384.62132 -384.62132 0.79416963 0.46273202 1.4208128 0.49896409 -384.62132 0 1050700 -384.62132 -384.62132 0.015341233 -0.65171113 0.45641625 0.24131858 -384.62132 0 1050800 -384.62132 -384.62132 -0.0095329756 -0.013939759 -0.005386171 -0.0092729964 -384.62132 0 1050900 -384.62132 -384.62132 1.4097082e-07 -3.3847722e-06 6.5362461e-07 3.1540601e-06 -384.62132 0 1051000 -384.62132 -384.62132 5.0542397e-06 3.9443315e-06 5.0909561e-06 6.1274314e-06 -384.62132 0 1051100 -384.62132 -384.62132 -3.1031501e-08 -2.0445302e-07 1.980685e-07 -8.6709984e-08 -384.62132 0 1051194 -384.62132 -384.62132 8.5858475e-10 -7.0571551e-11 1.4771886e-09 1.1691372e-09 -384.62132 0 Loop time of 1.34718 on 1 procs for 847 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.621198559 -384.621324025 -384.621324025 Force two-norm initial, final = 0.127912 4.45564e-12 Force max component initial, final = 0.11527 1.77838e-12 Final line search alpha, max atom move = 1 1.77838e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1892 | 1.1892 | 1.1892 | 0.0 | 88.27 Neigh | 0.038419 | 0.038419 | 0.038419 | 0.0 | 2.85 Comm | 0.040648 | 0.040648 | 0.040648 | 0.0 | 3.02 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.07 Other | | 0.07784 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 1051194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051194 -384.61861 -384.61861 9.3889529 -4.9438935 8.8228487 24.287904 -384.61861 0 1051200 -384.61862 -384.61862 6.995071 -1.1006029 -1.6990159 23.784832 -384.61862 0 1051300 -384.61862 -384.61862 -0.75317394 -1.9369112 -0.017767977 -0.30484265 -384.61862 0 1051400 -384.61862 -384.61862 -0.059684913 0.023649884 -0.14886703 -0.053837592 -384.61862 0 1051500 -384.61862 -384.61862 -0.028527727 -0.0054021015 -0.070520655 -0.0096604249 -384.61862 0 1051600 -384.61862 -384.61862 0.041022533 -0.028434834 0.074224963 0.077277472 -384.61862 0 1051700 -384.61862 -384.61862 -0.0016813948 -0.0025773867 -0.0005481265 -0.0019186712 -384.61862 0 1051800 -384.61862 -384.61862 0.00071621623 0.00075927366 0.00075144759 0.00063792743 -384.61862 0 1051900 -384.61862 -384.61862 3.3330881e-07 4.7195725e-07 9.2534711e-07 -3.9737794e-07 -384.61862 0 1051987 -384.61862 -384.61862 -7.8810164e-10 -4.2309061e-09 5.5244573e-10 1.3141555e-09 -384.61862 0 Loop time of 1.30141 on 1 procs for 793 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.618606209 -384.618619626 -384.618619626 Force two-norm initial, final = 0.0332374 9.11697e-12 Force max component initial, final = 0.0292406 5.0938e-12 Final line search alpha, max atom move = 1 5.0938e-12 Iterations, force evaluations = 793 1585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1641 | 1.1641 | 1.1641 | 0.0 | 89.45 Neigh | 0.0034966 | 0.0034966 | 0.0034966 | 0.0 | 0.27 Comm | 0.041802 | 0.041802 | 0.041802 | 0.0 | 3.21 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.06 Other | | 0.09112 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051987 -384.62361 -384.62361 -16.612963 10.401526 -14.887194 -45.35322 -384.62361 0 1052000 -384.62363 -384.62363 9.2675915 -7.7429318 18.04037 17.505337 -384.62363 0 1052100 -384.62364 -384.62364 0.084297671 -0.24053456 0.41790467 0.075522897 -384.62364 0 1052200 -384.62364 -384.62364 0.35628647 0.47859242 0.20847777 0.38178921 -384.62364 0 1052300 -384.62364 -384.62364 0.16217686 0.10534063 0.29630912 0.084880821 -384.62364 0 1052400 -384.62364 -384.62364 0.013062471 -0.26590777 -0.31572007 0.62081525 -384.62364 0 1052500 -384.62364 -384.62364 0.0025517807 0.012764999 0.00061982208 -0.0057294786 -384.62364 0 1052600 -384.62364 -384.62364 -3.5369004e-06 -1.1028676e-05 -8.6755622e-06 9.0935368e-06 -384.62364 0 1052634 -384.62364 -384.62364 5.2015737e-05 7.2936832e-05 3.208771e-05 5.1022669e-05 -384.62364 0 Loop time of 0.793882 on 1 procs for 647 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.623606448 -384.623638972 -384.623638972 Force two-norm initial, final = 0.0607953 1.14104e-07 Force max component initial, final = 0.0546023 8.78067e-08 Final line search alpha, max atom move = 1 8.78067e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70476 | 0.70476 | 0.70476 | 0.0 | 88.77 Neigh | 0.0046432 | 0.0046432 | 0.0046432 | 0.0 | 0.58 Comm | 0.017173 | 0.017173 | 0.017173 | 0.0 | 2.16 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.08 Other | | 0.06653 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052634 -384.63573 -384.63573 -40.299095 27.422498 -36.724237 -111.59555 -384.63573 0 1052700 -384.63589 -384.63589 1.5868064 1.5503031 1.6163357 1.5937803 -384.63589 0 1052800 -384.6359 -384.6359 0.0095005472 0.15806441 -0.084799713 -0.044763053 -384.6359 0 1052900 -384.6359 -384.6359 0.0037238255 -0.13644539 -0.029063754 0.17668062 -384.6359 0 1053000 -384.6359 -384.6359 -0.01850592 0.33585214 -0.31980886 -0.071561044 -384.6359 0 1053022 -384.6359 -384.6359 -0.018207648 -0.0057730971 -0.031677111 -0.017172736 -384.6359 0 Loop time of 0.390472 on 1 procs for 388 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 = -384.635727465 -384.635901245 -384.635901245 Force two-norm initial, final = 0.149503 4.79466e-05 Force max component initial, final = 0.13435 3.81343e-05 Final line search alpha, max atom move = 1 3.81343e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32961 | 0.32961 | 0.32961 | 0.0 | 84.41 Neigh | 0.01703 | 0.01703 | 0.01703 | 0.0 | 4.36 Comm | 0.011237 | 0.011237 | 0.011237 | 0.0 | 2.88 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.10 Other | | 0.03211 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053022 -384.65432 -384.65432 -60.991825 45.246279 -56.695066 -171.52669 -384.65432 0 1053100 -384.65472 -384.65472 -5.3097572 0.063249731 -5.6848694 -10.307652 -384.65472 0 1053200 -384.65473 -384.65473 1.1840834 2.0669055 1.0225075 0.46283713 -384.65473 0 1053300 -384.65473 -384.65473 0.75054027 1.2987805 0.77816559 0.17467466 -384.65473 0 1053400 -384.65473 -384.65473 0.13599157 0.12217441 0.12495406 0.16084623 -384.65473 0 1053500 -384.65473 -384.65473 -0.00044271046 -0.00053482068 -0.00024420763 -0.00054910308 -384.65473 0 1053600 -384.65473 -384.65473 3.9939945e-08 -6.8158491e-07 2.053379e-07 5.9606684e-07 -384.65473 0 1053700 -384.65473 -384.65473 -1.3496919e-08 -1.0811074e-08 -8.4894312e-09 -2.1190253e-08 -384.65473 0 1053722 -384.65473 -384.65473 -2.6948196e-09 -8.1009554e-09 6.5330321e-10 -6.3680663e-10 -384.65473 0 Loop time of 1.07616 on 1 procs for 700 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.654324624 -384.654734872 -384.654734872 Force two-norm initial, final = 0.23067 1.15411e-11 Force max component initial, final = 0.206487 9.75009e-12 Final line search alpha, max atom move = 1 9.75009e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93017 | 0.93017 | 0.93017 | 0.0 | 86.43 Neigh | 0.029518 | 0.029518 | 0.029518 | 0.0 | 2.74 Comm | 0.020113 | 0.020113 | 0.020113 | 0.0 | 1.87 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.06 Other | | 0.09556 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053722 -384.67876 -384.67876 -78.820633 61.288637 -75.63853 -222.11201 -384.67876 0 1053800 -384.67944 -384.67944 -0.58549874 7.1216974 -21.800097 12.921903 -384.67944 0 1053900 -384.67945 -384.67945 0.60917883 1.4376857 0.30738926 0.082461521 -384.67945 0 1054000 -384.67945 -384.67945 -0.078333769 -0.31248341 -0.044065321 0.12154742 -384.67945 0 1054100 -384.67945 -384.67945 -0.0067872736 -0.0073229638 -0.0065899049 -0.006448952 -384.67945 0 1054200 -384.67945 -384.67945 -0.00014996805 -0.00016976825 -0.00011982381 -0.00016031209 -384.67945 0 1054300 -384.67945 -384.67945 -7.695576e-05 -4.9954246e-05 -7.8937552e-05 -0.00010197548 -384.67945 0 1054400 -384.67945 -384.67945 -2.0349557e-07 -2.4362319e-07 -9.2103442e-08 -2.7476009e-07 -384.67945 0 1054495 -384.67945 -384.67945 -4.539327e-08 -6.5625421e-08 -4.9909328e-08 -2.064506e-08 -384.67945 0 Loop time of 1.03883 on 1 procs for 773 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.678755109 -384.679451211 -384.679451211 Force two-norm initial, final = 0.300308 1.11084e-10 Force max component initial, final = 0.267356 7.89712e-11 Final line search alpha, max atom move = 1 7.89712e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84102 | 0.84102 | 0.84102 | 0.0 | 80.96 Neigh | 0.050593 | 0.050593 | 0.050593 | 0.0 | 4.87 Comm | 0.040861 | 0.040861 | 0.040861 | 0.0 | 3.93 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.07 Other | | 0.1055 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054495 -384.70739 -384.70739 -90.34782 78.07379 -92.217651 -256.8996 -384.70739 0 1054500 -384.70772 -384.70772 -36.502287 -160.21683 279.08168 -228.37171 -384.70772 0 1054600 -384.70834 -384.70834 -9.4188408 -13.546772 -4.233351 -10.476399 -384.70834 0 1054700 -384.70834 -384.70834 -0.62461864 -0.5031081 -0.033618643 -1.3371292 -384.70834 0 1054800 -384.70834 -384.70834 -0.68600996 0.23693214 -1.1126422 -1.1823199 -384.70834 0 1054900 -384.70834 -384.70834 0.92048462 0.74279924 1.8609556 0.15769901 -384.70834 0 1055000 -384.70834 -384.70834 0.12736515 0.17487936 0.03775457 0.16946152 -384.70834 0 1055100 -384.70834 -384.70834 0.097317609 0.092889752 0.11122596 0.087837114 -384.70834 0 1055200 -384.70834 -384.70834 -0.52079255 -0.46226708 -0.42337511 -0.67673547 -384.70834 0 1055300 -384.70834 -384.70834 -0.0024353282 -0.0027015393 -0.0017578574 -0.002846588 -384.70834 0 1055303 -384.70834 -384.70834 -0.00076302243 -0.000474401 -0.00056454533 -0.001250121 -384.70834 0 Loop time of 0.965241 on 1 procs for 808 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.707392545 -384.708344987 -384.708344987 Force two-norm initial, final = 0.351493 1.78281e-06 Force max component initial, final = 0.309189 1.50475e-06 Final line search alpha, max atom move = 1 1.50475e-06 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80014 | 0.80014 | 0.80014 | 0.0 | 82.90 Neigh | 0.059486 | 0.059486 | 0.059486 | 0.0 | 6.16 Comm | 0.022171 | 0.022171 | 0.022171 | 0.0 | 2.30 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.08 Other | | 0.08252 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055303 -384.73891 -384.73891 -97.712212 90.3382 -106.60425 -276.87059 -384.73891 0 1055400 -384.74001 -384.74001 -3.3847882 -3.3563889 -1.7895365 -5.0084393 -384.74001 0 1055500 -384.74002 -384.74002 0.16963269 1.1291591 -1.1855972 0.56533615 -384.74002 0 1055600 -384.74002 -384.74002 -0.00019127648 -0.00034444202 0.0084278675 -0.0086572549 -384.74002 0 1055672 -384.74002 -384.74002 0.0038402076 0.0031009612 0.0036995806 0.004720081 -384.74002 0 Loop time of 0.385306 on 1 procs for 369 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.738907543 -384.740024024 -384.740024024 Force two-norm initial, final = 0.383663 8.13248e-06 Force max component initial, final = 0.333176 5.68073e-06 Final line search alpha, max atom move = 1 5.68073e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31586 | 0.31586 | 0.31586 | 0.0 | 81.98 Neigh | 0.026552 | 0.026552 | 0.026552 | 0.0 | 6.89 Comm | 0.011408 | 0.011408 | 0.011408 | 0.0 | 2.96 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.08 Other | | 0.0311 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055672 -384.77049 -384.77049 -96.118361 98.353432 -114.79143 -271.91709 -384.77049 0 1055700 -384.77149 -384.77149 36.89665 35.275358 49.146712 26.26788 -384.77149 0 1055800 -384.77158 -384.77158 0.037064333 -0.045841326 -0.13755872 0.29459304 -384.77158 0 1055900 -384.77158 -384.77158 -0.14270216 -0.28189792 -0.11235184 -0.033856737 -384.77158 0 1056000 -384.77158 -384.77158 -0.035183691 -0.021772654 -0.016383152 -0.067395266 -384.77158 0 1056100 -384.77158 -384.77158 1.3006748e-06 -0.00054323791 7.5311414e-05 0.00047182852 -384.77158 0 1056200 -384.77158 -384.77158 -1.0425332e-08 2.4982599e-08 -5.0316459e-08 -5.9421375e-09 -384.77158 0 1056299 -384.77158 -384.77158 6.0120684e-11 4.4204365e-10 -1.307486e-09 1.0458044e-09 -384.77158 0 Loop time of 1.08028 on 1 procs for 627 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.77048853 -384.771576992 -384.771576992 Force two-norm initial, final = 0.384434 3.11934e-12 Force max component initial, final = 0.327164 1.57311e-12 Final line search alpha, max atom move = 1 1.57311e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96746 | 0.96746 | 0.96746 | 0.0 | 89.56 Neigh | 0.028131 | 0.028131 | 0.028131 | 0.0 | 2.60 Comm | 0.018504 | 0.018504 | 0.018504 | 0.0 | 1.71 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.06 Other | | 0.06541 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056299 -384.79755 -384.79755 -80.065338 105.27124 -113.88185 -231.5854 -384.79755 0 1056300 -384.7976 -384.7976 101.63611 183.21111 72.586464 49.110766 -384.7976 0 1056400 -384.79836 -384.79836 -0.68478019 -0.82172331 0.32486921 -1.5574865 -384.79836 0 1056500 -384.79837 -384.79837 -0.16849352 -0.11638699 -0.24874465 -0.14034892 -384.79837 0 1056600 -384.79837 -384.79837 0.010357977 0.048936772 0.11275133 -0.13061417 -384.79837 0 1056700 -384.79837 -384.79837 0.00041952863 0.00090893126 0.0010536953 -0.00070404066 -384.79837 0 1056800 -384.79837 -384.79837 0.0023669534 0.0024348455 0.0024867828 0.0021792317 -384.79837 0 1056874 -384.79837 -384.79837 9.0359662e-06 1.5508025e-05 1.2011026e-05 -4.111525e-07 -384.79837 0 Loop time of 1.06202 on 1 procs for 575 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.797554509 -384.798371034 -384.798371034 Force two-norm initial, final = 0.343758 8.62324e-08 Force max component initial, final = 0.278596 2.24024e-08 Final line search alpha, max atom move = 1 2.24024e-08 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85517 | 0.85517 | 0.85517 | 0.0 | 80.52 Neigh | 0.075855 | 0.075855 | 0.075855 | 0.0 | 7.14 Comm | 0.020711 | 0.020711 | 0.020711 | 0.0 | 1.95 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.06 Other | | 0.1095 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056874 -384.81663 -384.81663 -55.352815 103.42321 -109.94908 -159.53257 -384.81663 0 1056900 -384.817 -384.817 8.9604353 5.5593178 -0.45421004 21.776198 -384.817 0 1057000 -384.81704 -384.81704 -0.30685918 -0.62633511 -0.17458723 -0.11965519 -384.81704 0 1057100 -384.81704 -384.81704 -0.0086245215 -0.028579043 0.021845232 -0.019139753 -384.81704 0 1057200 -384.81704 -384.81704 -0.066935716 -0.082348856 -0.064324558 -0.054133733 -384.81704 0 1057300 -384.81704 -384.81704 -0.00021681286 0.00055612119 0.0013115164 -0.0025180762 -384.81704 0 1057400 -384.81704 -384.81704 -3.742729e-05 -4.9808591e-05 -7.4117683e-05 1.1644403e-05 -384.81704 0 1057500 -384.81704 -384.81704 8.0855005e-08 9.615926e-08 7.6834326e-08 6.957143e-08 -384.81704 0 1057515 -384.81704 -384.81704 1.0684892e-08 1.3288779e-08 -3.808977e-09 2.2574875e-08 -384.81704 0 Loop time of 0.933874 on 1 procs for 641 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.816631305 -384.817044222 -384.817044222 Force two-norm initial, final = 0.26949 1.07256e-10 Force max component initial, final = 0.191894 2.71568e-11 Final line search alpha, max atom move = 1 2.71568e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.815 | 0.815 | 0.815 | 0.0 | 87.27 Neigh | 0.025394 | 0.025394 | 0.025394 | 0.0 | 2.72 Comm | 0.022325 | 0.022325 | 0.022325 | 0.0 | 2.39 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.09 Other | | 0.07015 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1057515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057515 -384.82305 -384.82305 -17.091522 97.928649 -94.214753 -54.98846 -384.82305 0 1057600 -384.82313 -384.82313 -1.515454 -0.91346835 -2.9078085 -0.72508502 -384.82313 0 1057700 -384.82314 -384.82314 0.72395686 0.86078733 0.49148972 0.81959351 -384.82314 0 1057800 -384.82314 -384.82314 0.49809614 0.13063243 0.6703113 0.6933447 -384.82314 0 1057900 -384.82314 -384.82314 0.035557272 -0.042161154 0.098763737 0.050069233 -384.82314 0 1058000 -384.82314 -384.82314 0.030562047 -0.29590464 0.24132053 0.14627025 -384.82314 0 1058100 -384.82314 -384.82314 0.043399768 0.019140948 -0.023431379 0.13448974 -384.82314 0 1058200 -384.82314 -384.82314 0.0037027178 -0.093496028 0.04107242 0.063531761 -384.82314 0 1058300 -384.82314 -384.82314 6.9118319e-05 -0.0012902667 -0.00091772455 0.0024153462 -384.82314 0 1058400 -384.82314 -384.82314 -1.6521263e-06 4.6262085e-05 -5.8827359e-05 7.608895e-06 -384.82314 0 1058500 -384.82314 -384.82314 -1.2477312e-08 -2.4513808e-07 9.9870654e-09 1.9771907e-07 -384.82314 0 1058597 -384.82314 -384.82314 -3.9187082e-09 -4.4514953e-09 -3.3712706e-09 -3.9333587e-09 -384.82314 0 Loop time of 1.97237 on 1 procs for 1082 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.823053084 -384.823135671 -384.823135671 Force two-norm initial, final = 0.17757 1.09245e-11 Force max component initial, final = 0.117784 5.35276e-12 Final line search alpha, max atom move = 1 5.35276e-12 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7159 | 1.7159 | 1.7159 | 0.0 | 87.00 Neigh | 0.0053172 | 0.0053172 | 0.0053172 | 0.0 | 0.27 Comm | 0.041751 | 0.041751 | 0.041751 | 0.0 | 2.12 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0012708 | 0.0012708 | 0.0012708 | 0.0 | 0.06 Other | | 0.2079 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058597 -384.81374 -384.81374 30.166446 81.734623 -70.635953 79.40067 -384.81374 0 1058600 -384.81376 -384.81376 24.552751 19.942815 19.61684 34.098599 -384.81376 0 1058700 -384.81386 -384.81386 -0.169481 -0.47710064 -0.0057717177 -0.025570637 -384.81386 0 1058800 -384.81386 -384.81386 -0.095096932 0.063934203 -0.20154096 -0.14768404 -384.81386 0 1058900 -384.81386 -384.81386 -0.015267334 -0.010864268 -0.012837227 -0.022100508 -384.81386 0 1058944 -384.81386 -384.81386 -0.0094490623 -0.021741378 0.0020647561 -0.0086705654 -384.81386 0 Loop time of 0.529888 on 1 procs for 347 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.813738352 -384.813858391 -384.813858391 Force two-norm initial, final = 0.163795 3.14483e-05 Force max component initial, final = 0.0983042 2.61469e-05 Final line search alpha, max atom move = 1 2.61469e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44231 | 0.44231 | 0.44231 | 0.0 | 83.47 Neigh | 0.023414 | 0.023414 | 0.023414 | 0.0 | 4.42 Comm | 0.012913 | 0.012913 | 0.012913 | 0.0 | 2.44 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.08 Other | | 0.05076 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058944 -384.78856 -384.78856 78.279133 59.814691 -42.829465 217.85217 -384.78856 0 1059000 -384.78922 -384.78922 -2.0816303 -6.7650917 -0.21182287 0.73202383 -384.78922 0 1059100 -384.78924 -384.78924 1.5418892 1.3415852 1.903085 1.3809972 -384.78924 0 1059200 -384.78924 -384.78924 0.11108324 -0.22518474 0.55191988 0.006514567 -384.78924 0 1059300 -384.78924 -384.78924 -0.020637221 -0.35069054 0.51039511 -0.22161623 -384.78924 0 1059400 -384.78924 -384.78924 0.00028673103 0.0021380552 0.00025567551 -0.0015335376 -384.78924 0 1059500 -384.78924 -384.78924 6.1002069e-07 4.6791264e-07 5.5192364e-06 -4.1570869e-06 -384.78924 0 1059600 -384.78924 -384.78924 8.0755382e-09 2.6282141e-08 3.2626664e-09 -5.3181926e-09 -384.78924 0 1059692 -384.78924 -384.78924 4.3739663e-10 -2.0004805e-10 1.2321598e-09 2.8007817e-10 -384.78924 0 Loop time of 1.80654 on 1 procs for 748 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.788558202 -384.789237058 -384.789237058 Force two-norm initial, final = 0.286024 2.15563e-12 Force max component initial, final = 0.262027 1.48235e-12 Final line search alpha, max atom move = 1 1.48235e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5522 | 1.5522 | 1.5522 | 0.0 | 85.92 Neigh | 0.061892 | 0.061892 | 0.061892 | 0.0 | 3.43 Comm | 0.02617 | 0.02617 | 0.02617 | 0.0 | 1.45 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.05 Other | | 0.1652 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059692 -384.74973 -384.74973 121.7939 32.623253 -15.366069 348.12452 -384.74973 0 1059700 -384.75095 -384.75095 48.536576 77.958986 40.294079 27.356664 -384.75095 0 1059800 -384.75137 -384.75137 -3.732526 2.4227907 -10.732868 -2.8875004 -384.75137 0 1059900 -384.75138 -384.75138 0.31765195 0.59851457 0.21366769 0.1407736 -384.75138 0 1060000 -384.75138 -384.75138 0.6926921 -0.063769959 0.82549802 1.3163482 -384.75138 0 1060100 -384.75138 -384.75138 -0.72848658 -0.50505883 -0.89761498 -0.78278594 -384.75138 0 1060200 -384.75138 -384.75138 0.1435369 0.065823478 0.16687804 0.19790919 -384.75138 0 1060300 -384.75138 -384.75138 -0.1019814 -0.14269179 -0.090713305 -0.072539109 -384.75138 0 1060400 -384.75138 -384.75138 -0.0079151426 -0.0095765261 -0.0065010935 -0.0076678082 -384.75138 0 1060500 -384.75138 -384.75138 0.00010011846 -0.00024144178 -0.0003651357 0.00090693287 -384.75138 0 1060600 -384.75138 -384.75138 5.456127e-09 2.3469319e-07 -7.0323588e-07 4.8491108e-07 -384.75138 0 1060700 -384.75138 -384.75138 3.7174272e-08 3.721366e-08 3.4401259e-08 3.9907897e-08 -384.75138 0 1060716 -384.75138 -384.75138 -7.305288e-08 -7.189544e-08 -6.3740998e-08 -8.3522202e-08 -384.75138 0 Loop time of 1.80434 on 1 procs for 1024 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.749729922 -384.751375657 -384.751375657 Force two-norm initial, final = 0.436341 1.55535e-10 Force max component initial, final = 0.418761 1.00452e-10 Final line search alpha, max atom move = 1 1.00452e-10 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4738 | 1.4738 | 1.4738 | 0.0 | 81.68 Neigh | 0.10518 | 0.10518 | 0.10518 | 0.0 | 5.83 Comm | 0.076773 | 0.076773 | 0.076773 | 0.0 | 4.25 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0012844 | 0.0012844 | 0.0012844 | 0.0 | 0.07 Other | | 0.1471 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 71 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060716 -384.7007 -384.7007 157.91631 10.990275 10.645817 452.11284 -384.7007 0 1060800 -384.70333 -384.70333 -3.0465799 -1.4920133 -1.5421762 -6.1055502 -384.70333 0 1060900 -384.70339 -384.70339 0.78369941 0.36096866 1.0835533 0.9065763 -384.70339 0 1061000 -384.70339 -384.70339 -0.017520051 -0.016537979 -0.017325107 -0.018697067 -384.70339 0 1061100 -384.70339 -384.70339 -0.0024824284 0.026850708 -0.006385571 -0.027912422 -384.70339 0 1061200 -384.70339 -384.70339 1.0429503e-06 0.00023603624 -0.00011185769 -0.0001210497 -384.70339 0 1061300 -384.70339 -384.70339 -1.2083063e-08 -2.4315073e-08 -2.8587849e-08 1.6653733e-08 -384.70339 0 1061390 -384.70339 -384.70339 4.7327824e-09 5.3679261e-09 7.8520942e-09 9.7832683e-10 -384.70339 0 Loop time of 1.34855 on 1 procs for 674 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.700702778 -384.703387156 -384.703387156 Force two-norm initial, final = 0.563807 1.51597e-11 Force max component initial, final = 0.543945 9.44946e-12 Final line search alpha, max atom move = 1 9.44946e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0986 | 1.0986 | 1.0986 | 0.0 | 81.46 Neigh | 0.065095 | 0.065095 | 0.065095 | 0.0 | 4.83 Comm | 0.036107 | 0.036107 | 0.036107 | 0.0 | 2.68 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.05 Other | | 0.148 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 69 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061390 -384.64642 -384.64642 180.26957 -8.6644663 30.978159 518.49503 -384.64642 0 1061400 -384.64908 -384.64908 118.77249 -66.046459 305.78642 116.5775 -384.64908 0 1061500 -384.64985 -384.64985 2.4195903 11.299526 3.4355262 -7.476281 -384.64985 0 1061600 -384.64986 -384.64986 0.059866838 -0.18117368 0.27708879 0.083685397 -384.64986 0 1061700 -384.64986 -384.64986 -0.4963342 -0.22257316 -0.67054235 -0.59588711 -384.64986 0 1061800 -384.64986 -384.64986 0.10319587 0.24435995 0.091626712 -0.026399065 -384.64986 0 1061900 -384.64986 -384.64986 0.0074694594 -0.0044184337 -0.00051569214 0.027342504 -384.64986 0 1062000 -384.64986 -384.64986 0.013004041 0.014938209 -0.012593409 0.036667323 -384.64986 0 1062100 -384.64986 -384.64986 0.0011292311 -0.0089096091 -0.0040588929 0.016356195 -384.64986 0 1062200 -384.64986 -384.64986 -1.9346773e-05 7.2148476e-05 -0.00012370162 -6.4871766e-06 -384.64986 0 1062289 -384.64986 -384.64986 3.4292296e-07 2.2820822e-07 4.6244149e-07 3.3811917e-07 -384.64986 0 Loop time of 1.72894 on 1 procs for 899 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.646423428 -384.649859858 -384.649859858 Force two-norm initial, final = 0.64701 7.42836e-10 Force max component initial, final = 0.623956 5.56653e-10 Final line search alpha, max atom move = 1 5.56653e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.473 | 1.473 | 1.473 | 0.0 | 85.20 Neigh | 0.05819 | 0.05819 | 0.05819 | 0.0 | 3.37 Comm | 0.068628 | 0.068628 | 0.068628 | 0.0 | 3.97 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.05 Other | | 0.1281 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 69 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062289 -384.59121 -384.59121 189.18185 -22.815009 44.506515 545.85406 -384.59121 0 1062300 -384.59421 -384.59421 165.31677 -11.831104 309.66693 198.11448 -384.59421 0 1062400 -384.59493 -384.59493 -1.7388533 0.51038673 -6.092217 0.36527043 -384.59493 0 1062500 -384.59494 -384.59494 -4.6502131 -3.7038355 -6.0291899 -4.2176137 -384.59494 0 1062600 -384.59494 -384.59494 -0.034592256 -0.02834499 -0.044790564 -0.030641214 -384.59494 0 1062700 -384.59494 -384.59494 0.0012637408 0.0012163622 0.00129607 0.00127879 -384.59494 0 1062715 -384.59494 -384.59494 -1.1472043e-06 4.2231922e-06 4.949684e-06 -1.2614489e-05 -384.59494 0 Loop time of 0.671516 on 1 procs for 426 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.591213574 -384.594942056 -384.594942056 Force two-norm initial, final = 0.682187 1.7345e-07 Force max component initial, final = 0.657062 3.87246e-08 Final line search alpha, max atom move = 1 3.87246e-08 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49995 | 0.49995 | 0.49995 | 0.0 | 74.45 Neigh | 0.11224 | 0.11224 | 0.11224 | 0.0 | 16.71 Comm | 0.01468 | 0.01468 | 0.01468 | 0.0 | 2.19 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.07 Other | | 0.04403 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062715 -384.53856 -384.53856 185.63647 -32.761615 51.260267 538.41076 -384.53856 0 1062800 -384.54209 -384.54209 -63.100379 -54.613353 -88.251158 -46.436626 -384.54209 0 1062900 -384.54214 -384.54214 0.024708024 -0.32917975 0.26315107 0.14015275 -384.54214 0 1063000 -384.54214 -384.54214 0.050256237 -0.022703414 0.1078057 0.06566643 -384.54214 0 1063100 -384.54214 -384.54214 0.00028279458 0.0020251227 -0.002589601 0.0014128621 -384.54214 0 1063200 -384.54214 -384.54214 1.5313856e-06 1.0894078e-06 2.0921113e-06 1.4126376e-06 -384.54214 0 1063300 -384.54214 -384.54214 1.8019492e-09 -2.3390391e-09 6.0371175e-09 1.7077692e-09 -384.54214 0 1063357 -384.54214 -384.54214 -8.6862392e-10 -5.0822057e-10 3.4061617e-10 -2.4382674e-09 -384.54214 0 Loop time of 1.1925 on 1 procs for 642 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.538562981 -384.542135492 -384.542135492 Force two-norm initial, final = 0.673871 3.27371e-12 Force max component initial, final = 0.648299 2.93539e-12 Final line search alpha, max atom move = 1 2.93539e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98925 | 0.98925 | 0.98925 | 0.0 | 82.96 Neigh | 0.045066 | 0.045066 | 0.045066 | 0.0 | 3.78 Comm | 0.052156 | 0.052156 | 0.052156 | 0.0 | 4.37 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.06 Other | | 0.1052 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063357 -384.56021 -384.56021 -61.355254 -22.498393 14.350648 -175.91802 -384.56021 0 1063400 -384.5606 -384.5606 -4.9980691 -3.4982929 -10.146243 -1.3496714 -384.5606 0 1063500 -384.56063 -384.56063 0.0011786279 0.31934232 -0.25925341 -0.056553025 -384.56063 0 1063600 -384.56063 -384.56063 0.6497155 0.60219209 0.39857779 0.94837662 -384.56063 0 1063697 -384.56063 -384.56063 0.019290551 0.0092396281 0.018230661 0.030401364 -384.56063 0 Loop time of 0.750462 on 1 procs for 340 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.56020758 -384.560625394 -384.560625394 Force two-norm initial, final = 0.221122 4.47622e-05 Force max component initial, final = 0.211888 3.66197e-05 Final line search alpha, max atom move = 1 3.66197e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58358 | 0.58358 | 0.58358 | 0.0 | 77.76 Neigh | 0.03865 | 0.03865 | 0.03865 | 0.0 | 5.15 Comm | 0.042087 | 0.042087 | 0.042087 | 0.0 | 5.61 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.05 Other | | 0.08571 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063697 -384.51048 -384.51048 167.17931 -42.762836 56.644583 487.65617 -384.51048 0 1063700 -384.51073 -384.51073 163.3877 140.47086 128.68435 221.00788 -384.51073 0 1063800 -384.51339 -384.51339 -2.6207923 -4.6966681 -8.0529431 4.8872344 -384.51339 0 1063900 -384.51341 -384.51341 -1.7965969 -2.6239783 -1.5795613 -1.1862511 -384.51341 0 1064000 -384.51341 -384.51341 -0.18582582 -0.4411674 0.24839168 -0.36470173 -384.51341 0 1064100 -384.51341 -384.51341 -0.018591679 -0.038563684 -0.0050122666 -0.012199086 -384.51341 0 1064200 -384.51341 -384.51341 -0.00014510871 -0.00011036708 -0.0003838914 5.8932349e-05 -384.51341 0 1064277 -384.51341 -384.51341 -0.00045705409 -0.00066135125 -0.00045462927 -0.00025518175 -384.51341 0 Loop time of 0.980988 on 1 procs for 580 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.51047743 -384.513414099 -384.513414099 Force two-norm initial, final = 0.612642 1.02489e-06 Force max component initial, final = 0.587303 7.96874e-07 Final line search alpha, max atom move = 1 7.96874e-07 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82151 | 0.82151 | 0.82151 | 0.0 | 83.74 Neigh | 0.075052 | 0.075052 | 0.075052 | 0.0 | 7.65 Comm | 0.018247 | 0.018247 | 0.018247 | 0.0 | 1.86 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.06 Other | | 0.06546 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064277 -384.46909 -384.46909 150.91958 -39.90969 53.757199 438.91123 -384.46909 0 1064300 -384.47085 -384.47085 11.06313 -52.71345 113.89386 -27.991025 -384.47085 0 1064400 -384.47113 -384.47113 -22.907702 -7.8276425 -53.197724 -7.6977396 -384.47113 0 1064500 -384.47113 -384.47113 0.26654303 0.0048865106 0.32769286 0.46704973 -384.47113 0 1064600 -384.47113 -384.47113 -0.0064268797 0.010612666 0.011618085 -0.041511391 -384.47113 0 1064700 -384.47113 -384.47113 0.00011409363 0.00055155639 -0.0010259215 0.00081664599 -384.47113 0 1064800 -384.47113 -384.47113 -4.8721707e-06 8.7111645e-05 2.356057e-05 -0.00012528873 -384.47113 0 1064900 -384.47113 -384.47113 1.2308143e-07 -2.0196813e-06 -1.1509325e-06 3.5398582e-06 -384.47113 0 1065000 -384.47113 -384.47113 8.4741833e-08 1.0341285e-07 7.4291277e-08 7.6521377e-08 -384.47113 0 1065030 -384.47113 -384.47113 7.9991487e-08 9.3379334e-08 1.1309986e-07 3.3495263e-08 -384.47113 0 Loop time of 1.10404 on 1 procs for 753 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.469094467 -384.471130899 -384.471130899 Force two-norm initial, final = 0.551722 1.83106e-10 Force max component initial, final = 0.528749 1.36281e-10 Final line search alpha, max atom move = 1 1.36281e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96155 | 0.96155 | 0.96155 | 0.0 | 87.09 Neigh | 0.04351 | 0.04351 | 0.04351 | 0.0 | 3.94 Comm | 0.024274 | 0.024274 | 0.024274 | 0.0 | 2.20 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.07 Other | | 0.07375 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065030 -384.43395 -384.43395 129.08344 -35.691524 47.552999 375.38883 -384.43395 0 1065100 -384.43564 -384.43564 -0.48933682 0.745372 -7.604882 5.3914996 -384.43564 0 1065200 -384.43568 -384.43568 -0.4129294 0.34134661 -0.7994154 -0.78071941 -384.43568 0 1065300 -384.43568 -384.43568 -0.65688613 -0.81752168 -0.12813047 -1.0250062 -384.43568 0 1065400 -384.43568 -384.43568 0.82390804 0.99507357 1.7967958 -0.3201452 -384.43568 0 1065500 -384.43568 -384.43568 0.033637225 0.041486119 0.035370015 0.02405554 -384.43568 0 1065600 -384.43568 -384.43568 0.031753342 0.022304032 0.055230901 0.017725093 -384.43568 0 1065700 -384.43568 -384.43568 0.017876163 0.021230565 0.011773057 0.020624867 -384.43568 0 1065800 -384.43568 -384.43568 5.6604199e-07 -1.5664263e-06 4.0003254e-06 -7.3577318e-07 -384.43568 0 1065900 -384.43568 -384.43568 4.1277517e-08 3.802201e-08 5.7616702e-08 2.819384e-08 -384.43568 0 1065924 -384.43568 -384.43568 -3.2638904e-09 -5.6638066e-09 -3.8820737e-09 -2.4579094e-10 -384.43568 0 Loop time of 1.43536 on 1 procs for 894 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.433949393 -384.435683498 -384.435683498 Force two-norm initial, final = 0.472129 1.38258e-11 Force max component initial, final = 0.452348 6.82743e-12 Final line search alpha, max atom move = 1 6.82743e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2583 | 1.2583 | 1.2583 | 0.0 | 87.67 Neigh | 0.042276 | 0.042276 | 0.042276 | 0.0 | 2.95 Comm | 0.029624 | 0.029624 | 0.029624 | 0.0 | 2.06 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.07 Other | | 0.104 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065924 -384.40581 -384.40581 105.65009 -28.238552 39.792607 305.39622 -384.40581 0 1066000 -384.40694 -384.40694 -1.1763115 -0.5336536 -4.6747172 1.6794363 -384.40694 0 1066100 -384.40696 -384.40696 -0.49998134 0.11289182 -1.113172 -0.4996638 -384.40696 0 1066200 -384.40696 -384.40696 -0.08490667 -0.0667088 -0.50060174 0.31259053 -384.40696 0 1066300 -384.40696 -384.40696 0.0085035058 0.040811982 -0.048840178 0.033538714 -384.40696 0 1066400 -384.40696 -384.40696 0.060841754 0.033403488 0.10245124 0.046670538 -384.40696 0 1066500 -384.40696 -384.40696 0.0037439915 0.0090941507 0.0043565388 -0.0022187151 -384.40696 0 1066600 -384.40696 -384.40696 0.00041127631 0.0002634625 -0.00045312732 0.0014234937 -384.40696 0 1066700 -384.40696 -384.40696 1.8721944e-07 3.6931655e-07 -1.067561e-08 2.0301739e-07 -384.40696 0 1066800 -384.40696 -384.40696 -2.0296695e-09 -8.0791945e-09 7.6990559e-09 -5.7088699e-09 -384.40696 0 1066805 -384.40696 -384.40696 4.8880996e-09 1.0983034e-08 -2.8386924e-09 6.5199568e-09 -384.40696 0 Loop time of 1.89322 on 1 procs for 881 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.405814508 -384.406961359 -384.406961359 Force two-norm initial, final = 0.383993 1.6449e-11 Force max component initial, final = 0.368093 1.32417e-11 Final line search alpha, max atom move = 1 1.32417e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6103 | 1.6103 | 1.6103 | 0.0 | 85.06 Neigh | 0.033146 | 0.033146 | 0.033146 | 0.0 | 1.75 Comm | 0.054042 | 0.054042 | 0.054042 | 0.0 | 2.85 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.05 Other | | 0.1945 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1066805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066805 -384.38493 -384.38493 79.067008 -21.089095 30.254627 228.03549 -384.38493 0 1066900 -384.38557 -384.38557 -0.99805758 3.133188 -3.3809444 -2.7464163 -384.38557 0 1067000 -384.38558 -384.38558 -0.030569493 0.095891267 -0.47998502 0.29238528 -384.38558 0 1067100 -384.38558 -384.38558 -0.0015332257 -0.0040678714 0.0095227649 -0.01005457 -384.38558 0 1067200 -384.38558 -384.38558 -0.0017963919 0.00018861072 -0.00098792154 -0.0045898649 -384.38558 0 1067300 -384.38558 -384.38558 0.00061297295 0.00051905983 0.00053805587 0.00078180316 -384.38558 0 1067400 -384.38558 -384.38558 -4.717508e-05 -5.9627703e-05 -5.896742e-05 -2.2930118e-05 -384.38558 0 1067500 -384.38558 -384.38558 5.9370316e-06 5.540956e-05 2.148532e-05 -5.9083785e-05 -384.38558 0 1067600 -384.38558 -384.38558 -7.1450702e-09 -3.3515414e-08 4.3678209e-08 -3.1598006e-08 -384.38558 0 1067659 -384.38558 -384.38558 4.7566456e-09 5.5898913e-09 8.5560762e-09 1.2396937e-10 -384.38558 0 Loop time of 1.43162 on 1 procs for 854 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.384932166 -384.385577828 -384.385577828 Force two-norm initial, final = 0.286772 1.42311e-11 Force max component initial, final = 0.274905 1.03161e-11 Final line search alpha, max atom move = 1 1.03161e-11 Iterations, force evaluations = 854 1707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2411 | 1.2411 | 1.2411 | 0.0 | 86.69 Neigh | 0.018006 | 0.018006 | 0.018006 | 0.0 | 1.26 Comm | 0.025031 | 0.025031 | 0.025031 | 0.0 | 1.75 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.016422 | 0.016422 | 0.016422 | 0.0 | 1.15 Other | | 0.1309 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1067659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067659 -384.37141 -384.37141 51.458127 -14.654929 19.123604 149.90571 -384.37141 0 1067700 -384.37167 -384.37167 3.5900954 -10.505442 0.21987063 21.055857 -384.37167 0 1067800 -384.37169 -384.37169 -0.1261797 -0.31479438 0.059900701 -0.1236454 -384.37169 0 1067900 -384.37169 -384.37169 0.12827428 0.024023957 0.30584507 0.054953797 -384.37169 0 1068000 -384.37169 -384.37169 0.033173762 -0.050971156 -0.040645702 0.19113814 -384.37169 0 1068100 -384.37169 -384.37169 0.023022916 0.040733449 0.093111507 -0.064776209 -384.37169 0 1068200 -384.37169 -384.37169 0.0059483676 0.029962145 -0.021077266 0.0089602247 -384.37169 0 1068300 -384.37169 -384.37169 0.019197153 0.01286996 0.019410177 0.025311323 -384.37169 0 1068400 -384.37169 -384.37169 -4.6046624e-06 0.00037062071 -0.00036449475 -1.9939947e-05 -384.37169 0 1068500 -384.37169 -384.37169 3.5911257e-06 4.1009965e-06 3.7099058e-06 2.9624748e-06 -384.37169 0 1068572 -384.37169 -384.37169 1.0192012e-08 1.7840735e-08 1.3807792e-08 -1.0724917e-09 -384.37169 0 Loop time of 1.59801 on 1 procs for 913 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.371405424 -384.371685445 -384.371685445 Force two-norm initial, final = 0.188398 2.91318e-11 Force max component initial, final = 0.180744 2.1514e-11 Final line search alpha, max atom move = 1 2.1514e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3467 | 1.3467 | 1.3467 | 0.0 | 84.27 Neigh | 0.031548 | 0.031548 | 0.031548 | 0.0 | 1.97 Comm | 0.047397 | 0.047397 | 0.047397 | 0.0 | 2.97 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.06 Other | | 0.1712 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1068572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068572 -384.36528 -384.36528 23.452537 -6.2335825 9.0763343 67.51486 -384.36528 0 1068578 -384.3653 -384.3653 -11.055684 -31.646587 -46.0309 44.510436 -384.3653 0 Loop time of 0.0574129 on 1 procs for 6 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.365282819 -384.365301111 -384.365301111 Force two-norm initial, final = 0.0851481 0.08756 Force max component initial, final = 0.0814123 0.0555056 Final line search alpha, max atom move = 1.41418e-06 7.84949e-08 Iterations, force evaluations = 6 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034947 | 0.034947 | 0.034947 | 0.0 | 60.87 Neigh | 0.019828 | 0.019828 | 0.019828 | 0.0 | 34.54 Comm | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Other | | 0.001742 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1068578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068578 -384.36615 -384.36615 -13.99478 -28.886199 -47.407326 34.309184 -384.36615 0 1068600 -384.36619 -384.36619 -6.6199173 -5.6874397 -10.505228 -3.6670839 -384.36619 0 1068700 -384.3662 -384.3662 -2.2002314 -5.5979436 -2.5682735 1.5655229 -384.3662 0 1068800 -384.3662 -384.3662 0.19859626 -0.026421282 0.2331116 0.38909847 -384.3662 0 1068900 -384.3662 -384.3662 0.024726794 0.010181789 0.037703046 0.026295548 -384.3662 0 1069000 -384.3662 -384.3662 -0.0065949428 -0.0052992277 -0.004953417 -0.0095321837 -384.3662 0 1069100 -384.3662 -384.3662 1.2545724e-05 1.5343911e-05 -8.052538e-05 0.00010281864 -384.3662 0 1069200 -384.3662 -384.3662 2.3242219e-08 2.9828298e-08 2.0542811e-08 1.9355547e-08 -384.3662 0 1069278 -384.3662 -384.3662 3.6495261e-08 4.7271529e-08 3.3962261e-08 2.8251993e-08 -384.3662 0 Loop time of 1.57981 on 1 procs for 700 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.366150198 -384.366199807 -384.366199807 Force two-norm initial, final = 0.0804181 7.87895e-11 Force max component initial, final = 0.0571685 5.70049e-11 Final line search alpha, max atom move = 1 5.70049e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3406 | 1.3406 | 1.3406 | 0.0 | 84.86 Neigh | 0.029052 | 0.029052 | 0.029052 | 0.0 | 1.84 Comm | 0.053857 | 0.053857 | 0.053857 | 0.0 | 3.41 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.05 Other | | 0.1553 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1069278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069278 -384.37459 -384.37459 -30.695183 9.7846728 -11.660986 -90.209237 -384.37459 0 1069300 -384.37468 -384.37468 3.3941616 4.7954039 1.1413366 4.2457442 -384.37468 0 1069400 -384.3747 -384.3747 -1.2087214 -2.1894471 -1.3944768 -0.042240254 -384.3747 0 1069500 -384.3747 -384.3747 0.37584985 0.018029032 0.42895299 0.68056752 -384.3747 0 1069600 -384.3747 -384.3747 0.04680287 0.129575 0.0020638017 0.0087698058 -384.3747 0 1069700 -384.3747 -384.3747 -0.0043357206 0.0034710846 -0.021802966 0.0053247195 -384.3747 0 1069800 -384.3747 -384.3747 -1.1255579e-05 5.2020198e-05 2.2631376e-05 -0.00010841831 -384.3747 0 1069900 -384.3747 -384.3747 -7.7773438e-08 9.0448157e-07 -1.236196e-06 9.839411e-08 -384.3747 0 1069967 -384.3747 -384.3747 -5.5725551e-09 2.5263253e-08 -4.6998128e-09 -3.7281106e-08 -384.3747 0 Loop time of 1.11674 on 1 procs for 689 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.374589861 -384.374700099 -384.374700099 Force two-norm initial, final = 0.113662 5.63119e-11 Force max component initial, final = 0.108782 4.49579e-11 Final line search alpha, max atom move = 1 4.49579e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96031 | 0.96031 | 0.96031 | 0.0 | 85.99 Neigh | 0.023425 | 0.023425 | 0.023425 | 0.0 | 2.10 Comm | 0.033209 | 0.033209 | 0.033209 | 0.0 | 2.97 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.07 Other | | 0.09889 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069967 -384.39004 -384.39004 -55.873376 18.050614 -21.827973 -163.84277 -384.39004 0 1070000 -384.39037 -384.39037 4.2819079 -0.71754783 -3.3502821 16.913554 -384.39037 0 1070100 -384.39074 -384.39074 1.2384156 1.9651477 1.8602337 -0.11013447 -384.39074 0 1070200 -384.39074 -384.39074 -0.085430657 -0.25358509 0.16356048 -0.16626737 -384.39074 0 1070300 -384.39074 -384.39074 0.022969753 0.086227922 -0.050331478 0.033012816 -384.39074 0 1070400 -384.39074 -384.39074 0.00024384449 0.00062630783 0.00065364524 -0.00054841961 -384.39074 0 1070500 -384.39074 -384.39074 1.8579038e-06 2.5091127e-06 2.1376766e-06 9.2692207e-07 -384.39074 0 1070600 -384.39074 -384.39074 -4.9889919e-08 -4.6631943e-08 -5.0672679e-08 -5.2365135e-08 -384.39074 0 1070700 -384.39074 -384.39074 -5.7192082e-10 -1.8007e-09 4.6541072e-09 -4.5691697e-09 -384.39074 0 1070748 -384.39074 -384.39074 -2.5571213e-09 3.0375906e-10 -7.5884575e-09 -3.866653e-10 -384.39074 0 Loop time of 1.6668 on 1 procs for 781 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.390037169 -384.390737684 -384.390737684 Force two-norm initial, final = 0.206475 9.78088e-12 Force max component initial, final = 0.197564 9.14936e-12 Final line search alpha, max atom move = 1 9.14936e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4137 | 1.4137 | 1.4137 | 0.0 | 84.82 Neigh | 0.036484 | 0.036484 | 0.036484 | 0.0 | 2.19 Comm | 0.047941 | 0.047941 | 0.047941 | 0.0 | 2.88 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.012976 | 0.012976 | 0.012976 | 0.0 | 0.78 Other | | 0.1555 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070748 -384.41335 -384.41335 -81.937676 22.812066 -31.827374 -236.79772 -384.41335 0 1070800 -384.41405 -384.41405 1.5582723 -1.9780321 22.946487 -16.293638 -384.41405 0 1070833 -384.41442 -384.41442 1.4762114 -1.9467658 -2.179788 8.555188 -384.41442 0 Loop time of 0.26504 on 1 procs for 85 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.413347783 -384.414419357 -384.414419357 Force two-norm initial, final = 0.297978 0.0117994 Force max component initial, final = 0.285501 0.0103154 Final line search alpha, max atom move = 6.00739e-05 6.19689e-07 Iterations, force evaluations = 85 195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1971 | 0.1971 | 0.1971 | 0.0 | 74.37 Neigh | 0.038533 | 0.038533 | 0.038533 | 0.0 | 14.54 Comm | 0.0045977 | 0.0045977 | 0.0045977 | 0.0 | 1.73 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.015756 | 0.015756 | 0.015756 | 0.0 | 5.94 Other | | 0.009037 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070833 -384.4442 -384.4442 -105.45456 24.411011 -42.436613 -298.33807 -384.4442 0 1070900 -384.44541 -384.44541 -3.1239129 1.8731256 -1.3997533 -9.8451111 -384.44541 0 1071000 -384.44545 -384.44545 1.3424675 1.4986251 1.4909615 1.0378159 -384.44545 0 1071100 -384.44546 -384.44546 -0.79896165 -0.19084662 -1.3560848 -0.8499535 -384.44546 0 1071200 -384.44546 -384.44546 0.024005215 0.43445336 -0.89089608 0.52845836 -384.44546 0 1071300 -384.44546 -384.44546 -0.11167131 -0.068405054 -0.15929201 -0.10731685 -384.44546 0 1071400 -384.44546 -384.44546 0.0064246045 0.017304066 -0.0020748528 0.0040446009 -384.44546 0 1071500 -384.44546 -384.44546 0.0022570563 -0.013721552 0.015171857 0.0053208644 -384.44546 0 1071600 -384.44546 -384.44546 0.0033160007 0.0012105231 0.0046625291 0.00407495 -384.44546 0 1071700 -384.44546 -384.44546 1.2992695e-06 1.1982561e-05 4.175117e-05 -4.9835922e-05 -384.44546 0 1071800 -384.44546 -384.44546 -8.9890929e-10 1.2570255e-08 -7.7154641e-09 -7.5515184e-09 -384.44546 0 1071876 -384.44546 -384.44546 -2.3419987e-09 1.8886848e-09 -2.8410528e-09 -6.073628e-09 -384.44546 0 Loop time of 2.23546 on 1 procs for 1043 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.444204019 -384.445456059 -384.445456059 Force two-norm initial, final = 0.375856 9.8717e-12 Force max component initial, final = 0.359638 7.32209e-12 Final line search alpha, max atom move = 1 7.32209e-12 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9253 | 1.9253 | 1.9253 | 0.0 | 86.12 Neigh | 0.071864 | 0.071864 | 0.071864 | 0.0 | 3.21 Comm | 0.074988 | 0.074988 | 0.074988 | 0.0 | 3.35 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 0.05 Other | | 0.162 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071876 -384.48153 -384.48153 -127.75072 30.416341 -46.966286 -366.70221 -384.48153 0 1071900 -384.4831 -384.4831 11.657895 8.3617056 -8.8178711 35.429851 -384.4831 0 1072000 -384.48336 -384.48336 -0.17276991 -1.435012 -0.58352465 1.5002269 -384.48336 0 1072100 -384.48336 -384.48336 1.3697211 4.9482511 -0.70739505 -0.13169273 -384.48336 0 1072200 -384.48336 -384.48336 0.17513322 -0.14068685 0.4690459 0.19704063 -384.48336 0 1072300 -384.48336 -384.48336 0.0026858153 -0.046285076 0.016775757 0.037566765 -384.48336 0 1072400 -384.48336 -384.48336 9.0974476e-05 0.0016997306 -0.0010689086 -0.0003578986 -384.48336 0 1072500 -384.48336 -384.48336 0.00058955501 0.0010545327 0.00052588203 0.0001882503 -384.48336 0 1072600 -384.48336 -384.48336 -1.0866015e-06 1.2313856e-05 1.1254904e-05 -2.6828564e-05 -384.48336 0 1072672 -384.48336 -384.48336 -8.4744846e-09 -7.2773165e-08 2.1603853e-09 4.5189326e-08 -384.48336 0 Loop time of 1.71453 on 1 procs for 796 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.481532671 -384.483364541 -384.483364541 Force two-norm initial, final = 0.460553 1.03706e-10 Force max component initial, final = 0.441956 8.76735e-11 Final line search alpha, max atom move = 1 8.76735e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3989 | 1.3989 | 1.3989 | 0.0 | 81.59 Neigh | 0.063334 | 0.063334 | 0.063334 | 0.0 | 3.69 Comm | 0.051181 | 0.051181 | 0.051181 | 0.0 | 2.99 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.05 Other | | 0.2001 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072672 -384.52505 -384.52505 -145.15195 32.672369 -51.499687 -416.62853 -384.52505 0 1072700 -384.52724 -384.52724 -0.4251207 -17.308112 -3.8147291 19.847479 -384.52724 0 1072800 -384.52745 -384.52745 -6.1934944 -9.878477 -0.93233867 -7.7696676 -384.52745 0 1072900 -384.52745 -384.52745 0.53444429 0.29521256 1.4171775 -0.10905714 -384.52745 0 1073000 -384.52745 -384.52745 0.047539448 0.12906697 0.044866154 -0.031314783 -384.52745 0 1073100 -384.52745 -384.52745 -0.0084132795 -0.016872278 -0.012685205 0.0043176449 -384.52745 0 1073200 -384.52745 -384.52745 -9.9881567e-07 -5.1614471e-06 -3.5469778e-06 5.7119779e-06 -384.52745 0 1073258 -384.52745 -384.52745 -7.6318379e-09 -8.2097615e-09 -7.7732058e-09 -6.9125464e-09 -384.52745 0 Loop time of 1.42926 on 1 procs for 586 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.525050925 -384.527453496 -384.527453496 Force two-norm initial, final = 0.522978 3.04401e-11 Force max component initial, final = 0.502002 9.88764e-12 Final line search alpha, max atom move = 1 9.88764e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1568 | 1.1568 | 1.1568 | 0.0 | 80.94 Neigh | 0.063623 | 0.063623 | 0.063623 | 0.0 | 4.45 Comm | 0.064975 | 0.064975 | 0.064975 | 0.0 | 4.55 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.05 Other | | 0.143 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073258 -384.57344 -384.57344 -157.00122 33.775791 -52.765223 -452.01422 -384.57344 0 1073300 -384.57615 -384.57615 -7.4103026 -10.463239 1.337713 -13.105382 -384.57615 0 1073400 -384.57631 -384.57631 -0.72789474 1.2435122 -0.018405257 -3.4087911 -384.57631 0 1073500 -384.57631 -384.57631 -0.22389103 -0.2082941 -0.11231766 -0.35106134 -384.57631 0 1073600 -384.57631 -384.57631 -0.23334802 -0.15061189 -0.16135088 -0.38808128 -384.57631 0 1073700 -384.57631 -384.57631 -0.015119523 0.046519796 -0.1150896 0.023211233 -384.57631 0 1073800 -384.57631 -384.57631 -0.00015966634 0.016016617 -0.014346541 -0.0021490748 -384.57631 0 1073841 -384.57631 -384.57631 -0.00131969 -0.0035922506 0.00055365509 -0.00092047445 -384.57631 0 Loop time of 1.35867 on 1 procs for 583 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.573435737 -384.576309852 -384.576309852 Force two-norm initial, final = 0.567037 1.29804e-05 Force max component initial, final = 0.544487 4.32501e-06 Final line search alpha, max atom move = 1 4.32501e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1277 | 1.1277 | 1.1277 | 0.0 | 83.00 Neigh | 0.079951 | 0.079951 | 0.079951 | 0.0 | 5.88 Comm | 0.035986 | 0.035986 | 0.035986 | 0.0 | 2.65 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.05 Other | | 0.1142 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073841 -384.62499 -384.62499 -162.90501 29.663561 -50.21838 -468.1602 -384.62499 0 1073900 -384.628 -384.628 6.8872564 5.8814057 7.3961128 7.3842506 -384.628 0 1074000 -384.62812 -384.62812 1.068909 2.1475581 -0.29219509 1.3513639 -384.62812 0 1074100 -384.62813 -384.62813 -0.71348664 -1.2032189 -0.92025926 -0.016981813 -384.62813 0 1074200 -384.62813 -384.62813 -1.0282325 -0.57549646 -1.3336276 -1.1755735 -384.62813 0 1074300 -384.62813 -384.62813 -0.0011228388 -0.0051714719 0.024524699 -0.022721743 -384.62813 0 1074400 -384.62813 -384.62813 -9.1684995e-05 -0.00013144777 -0.00015651922 1.2912003e-05 -384.62813 0 1074500 -384.62813 -384.62813 -1.6277146e-06 -2.7200595e-08 -3.7182673e-06 -1.1376759e-06 -384.62813 0 1074600 -384.62813 -384.62813 -1.4397364e-09 -8.50617e-08 -2.23219e-08 1.0306439e-07 -384.62813 0 1074613 -384.62813 -384.62813 -7.7073559e-08 -6.372876e-08 -7.7617254e-08 -8.9874664e-08 -384.62813 0 Loop time of 1.21795 on 1 procs for 772 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.624993927 -384.628126007 -384.628126007 Force two-norm initial, final = 0.586573 1.62629e-10 Force max component initial, final = 0.563771 1.0825e-10 Final line search alpha, max atom move = 1 1.0825e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97732 | 0.97732 | 0.97732 | 0.0 | 80.24 Neigh | 0.099735 | 0.099735 | 0.099735 | 0.0 | 8.19 Comm | 0.027908 | 0.027908 | 0.027908 | 0.0 | 2.29 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.08 Other | | 0.1119 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074613 -384.67706 -384.67706 -160.53879 20.036121 -42.64692 -459.00558 -384.67706 0 1074700 -384.68007 -384.68007 11.30313 42.1997 -16.555051 8.2647419 -384.68007 0 1074800 -384.68011 -384.68011 -1.0103149 -0.37202919 -1.5003745 -1.1585411 -384.68011 0 1074900 -384.68011 -384.68011 0.62584391 0.54256416 0.63307433 0.70189324 -384.68011 0 1075000 -384.68011 -384.68011 0.024005432 0.054461796 0.068778922 -0.051224423 -384.68011 0 1075100 -384.68011 -384.68011 0.056972311 0.071232989 0.074349191 0.025334754 -384.68011 0 1075200 -384.68011 -384.68011 -0.13249985 -0.10448496 -0.15057916 -0.14243544 -384.68011 0 1075300 -384.68011 -384.68011 0.027703535 0.035617406 -0.049933234 0.097426432 -384.68011 0 1075400 -384.68011 -384.68011 9.9381106e-06 0.00053713584 0.00025615849 -0.00076348001 -384.68011 0 1075500 -384.68011 -384.68011 1.0711968e-07 -9.7819143e-07 9.5740657e-07 3.4214391e-07 -384.68011 0 1075580 -384.68011 -384.68011 -2.3745474e-08 6.8840954e-09 -1.9928694e-08 -5.8191823e-08 -384.68011 0 Loop time of 1.70712 on 1 procs for 967 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.677057633 -384.680111496 -384.680111496 Force two-norm initial, final = 0.574097 2.10553e-10 Force max component initial, final = 0.552585 7.00698e-11 Final line search alpha, max atom move = 1 7.00698e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4189 | 1.4189 | 1.4189 | 0.0 | 83.12 Neigh | 0.096712 | 0.096712 | 0.096712 | 0.0 | 5.67 Comm | 0.035262 | 0.035262 | 0.035262 | 0.0 | 2.07 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.02 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.07 Other | | 0.1548 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075580 -384.7257 -384.7257 -146.72441 7.0793556 -28.708532 -418.54404 -384.7257 0 1075600 -384.72793 -384.72793 20.183713 33.430058 -95.684886 122.80597 -384.72793 0 1075700 -384.72825 -384.72825 2.691674 0.71714794 2.4883236 4.8695505 -384.72825 0 1075800 -384.72827 -384.72827 0.31830693 0.36202283 -0.13193039 0.72482836 -384.72827 0 1075900 -384.72827 -384.72827 0.26213405 0.68241901 -0.16554196 0.2695251 -384.72827 0 1076000 -384.72827 -384.72827 -0.049673372 -0.45295932 0.07161989 0.23231931 -384.72827 0 1076100 -384.72827 -384.72827 0.0013655561 0.0012673893 3.6025799e-05 0.0027932533 -384.72827 0 1076200 -384.72827 -384.72827 -9.7727487e-05 -8.0274093e-05 -9.3596435e-05 -0.00011931193 -384.72827 0 1076300 -384.72827 -384.72827 -3.4740976e-07 -1.1961315e-05 1.1707217e-05 -7.8813185e-07 -384.72827 0 1076400 -384.72827 -384.72827 8.323193e-09 1.5200919e-08 -1.1722822e-08 2.1491482e-08 -384.72827 0 1076423 -384.72827 -384.72827 5.7486894e-09 3.8777496e-09 9.9067938e-09 3.4615248e-09 -384.72827 0 Loop time of 1.20356 on 1 procs for 843 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.725698652 -384.728267037 -384.728267037 Force two-norm initial, final = 0.522468 1.65649e-11 Force max component initial, final = 0.503735 1.19204e-11 Final line search alpha, max atom move = 1 1.19204e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0198 | 1.0198 | 1.0198 | 0.0 | 84.73 Neigh | 0.063392 | 0.063392 | 0.063392 | 0.0 | 5.27 Comm | 0.029329 | 0.029329 | 0.029329 | 0.0 | 2.44 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.08 Other | | 0.08987 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076423 -384.76684 -384.76684 -122.48372 -12.781251 -8.4115724 -346.25834 -384.76684 0 1076500 -384.76857 -384.76857 -0.16236225 24.635845 7.1108074 -32.233739 -384.76857 0 1076600 -384.7686 -384.7686 -0.53538084 -0.49667411 -1.2301846 0.1207162 -384.7686 0 1076700 -384.7686 -384.7686 0.071150584 0.058777321 0.090287566 0.064386866 -384.7686 0 1076800 -384.7686 -384.7686 9.7667443e-05 -0.00086666605 0.00098165529 0.00017801309 -384.7686 0 1076900 -384.7686 -384.7686 9.0466206e-07 8.4068641e-07 8.6878364e-07 1.0045161e-06 -384.7686 0 1077000 -384.7686 -384.7686 7.2233989e-09 3.7578352e-09 3.3358175e-09 1.4576544e-08 -384.7686 0 1077010 -384.7686 -384.7686 4.6783877e-10 1.270117e-09 -2.0526415e-09 2.1860408e-09 -384.7686 0 Loop time of 1.08848 on 1 procs for 587 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.766837312 -384.768598084 -384.768598084 Force two-norm initial, final = 0.431794 5.02936e-12 Force max component initial, final = 0.416635 2.63083e-12 Final line search alpha, max atom move = 1 2.63083e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84879 | 0.84879 | 0.84879 | 0.0 | 77.98 Neigh | 0.10918 | 0.10918 | 0.10918 | 0.0 | 10.03 Comm | 0.037855 | 0.037855 | 0.037855 | 0.0 | 3.48 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.07 Other | | 0.09182 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077010 -384.79569 -384.79569 -85.208235 -32.869791 17.257211 -240.01213 -384.79569 0 1077017 -384.79642 -384.79642 104.25472 171.95649 -6.9334626 147.74114 -384.79642 0 Loop time of 0.0506411 on 1 procs for 7 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.795688877 -384.796423815 -384.796423815 Force two-norm initial, final = 0.30259 0.274097 Force max component initial, final = 0.288739 0.206843 Final line search alpha, max atom move = 9.00317e-08 1.86225e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046282 | 0.046282 | 0.046282 | 0.0 | 91.39 Neigh | 0.0015743 | 0.0015743 | 0.0015743 | 0.0 | 3.11 Comm | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.06 Other | | 0.001991 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 1077017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077017 -384.80877 -384.80877 64.801576 116.83954 37.60817 39.957022 -384.80877 0 1077100 -384.80952 -384.80952 5.0712759 4.4750449 6.202553 4.5362298 -384.80952 0 1077200 -384.80956 -384.80956 2.3016013 1.6815739 3.1422336 2.0809965 -384.80956 0 1077300 -384.80956 -384.80956 -0.1540789 -0.23039863 0.11744808 -0.34928616 -384.80956 0 1077400 -384.80956 -384.80956 -0.049420015 -0.048692493 -0.1062843 0.0067167498 -384.80956 0 1077500 -384.80956 -384.80956 -0.00092472659 0.00020905044 0.00037822203 -0.0033614522 -384.80956 0 1077600 -384.80956 -384.80956 -0.00058573859 -0.0007521949 -0.00040252322 -0.00060249765 -384.80956 0 1077633 -384.80956 -384.80956 0.00037176411 0.00011890407 0.00045604397 0.00054034429 -384.80956 0 Loop time of 1.00192 on 1 procs for 616 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.808773697 -384.809561144 -384.809561144 Force two-norm initial, final = 0.165629 8.83043e-07 Force max component initial, final = 0.140524 6.49925e-07 Final line search alpha, max atom move = 1 6.49925e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78056 | 0.78056 | 0.78056 | 0.0 | 77.91 Neigh | 0.080286 | 0.080286 | 0.080286 | 0.0 | 8.01 Comm | 0.020817 | 0.020817 | 0.020817 | 0.0 | 2.08 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.07 Other | | 0.1194 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077633 -384.80734 -384.80734 4.9058264 -80.239883 72.660346 22.297016 -384.80734 0 1077700 -384.80737 -384.80737 0.29342856 0.054260293 0.4370547 0.38897068 -384.80737 0 1077800 -384.80738 -384.80738 -0.089306789 -0.16591361 -0.19352451 0.091517751 -384.80738 0 1077900 -384.80738 -384.80738 -0.032880459 -0.018550008 -0.047137854 -0.032953513 -384.80738 0 1078000 -384.80738 -384.80738 0.0012851 0.0011330598 0.0019643655 0.00075787472 -384.80738 0 1078100 -384.80738 -384.80738 9.7195154e-06 1.3520429e-05 1.3999062e-05 1.6390556e-06 -384.80738 0 1078200 -384.80738 -384.80738 -4.8931057e-09 -6.2542806e-08 -2.5884457e-08 7.3747946e-08 -384.80738 0 Loop time of 1.06739 on 1 procs for 567 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.807335083 -384.807375172 -384.807375172 Force two-norm initial, final = 0.133703 1.22855e-10 Force max component initial, final = 0.0965121 8.87018e-11 Final line search alpha, max atom move = 1 8.87018e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96488 | 0.96488 | 0.96488 | 0.0 | 90.40 Neigh | 0.0048878 | 0.0048878 | 0.0048878 | 0.0 | 0.46 Comm | 0.016815 | 0.016815 | 0.016815 | 0.0 | 1.58 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.06 Other | | 0.08007 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078200 -384.79128 -384.79128 47.364786 -95.474558 93.906802 143.66211 -384.79128 0 1078300 -384.79161 -384.79161 4.1671796 3.5411639 -1.1054228 10.065798 -384.79161 0 1078400 -384.79161 -384.79161 0.68179275 0.039017051 1.7340115 0.27234967 -384.79161 0 1078500 -384.79161 -384.79161 0.65346752 0.57368821 0.14430401 1.2424103 -384.79161 0 1078600 -384.79161 -384.79161 0.072307433 0.059779708 0.067079766 0.090062827 -384.79161 0 1078700 -384.79161 -384.79161 0.0025641332 0.0023429013 0.0038680801 0.0014814182 -384.79161 0 1078800 -384.79161 -384.79161 -0.00059896401 -0.00065092857 -0.00049329232 -0.00065267113 -384.79161 0 1078900 -384.79161 -384.79161 6.6524538e-05 2.4653633e-05 6.0214573e-05 0.00011470541 -384.79161 0 1079000 -384.79161 -384.79161 1.3003309e-08 6.3612175e-09 1.9793401e-08 1.2855309e-08 -384.79161 0 1079055 -384.79161 -384.79161 -4.2622712e-09 -4.587578e-09 -3.4062981e-09 -4.7929373e-09 -384.79161 0 Loop time of 1.08078 on 1 procs for 855 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.79128132 -384.791612078 -384.791612078 Force two-norm initial, final = 0.241263 1.18496e-11 Force max component initial, final = 0.172797 5.76446e-12 Final line search alpha, max atom move = 1 5.76446e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91972 | 0.91972 | 0.91972 | 0.0 | 85.10 Neigh | 0.01878 | 0.01878 | 0.01878 | 0.0 | 1.74 Comm | 0.043496 | 0.043496 | 0.043496 | 0.0 | 4.02 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.09 Other | | 0.09767 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1079055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079055 -384.76417 -384.76417 83.657439 -99.624532 109.29889 241.29796 -384.76417 0 1079100 -384.76496 -384.76496 -1.7827731 -13.526978 10.174546 -1.9958872 -384.76496 0 1079200 -384.76499 -384.76499 1.7002104 0.80087542 2.4121771 1.8875787 -384.76499 0 1079300 -384.76499 -384.76499 0.096213064 -0.13577902 0.10564886 0.31876935 -384.76499 0 1079385 -384.76499 -384.76499 -0.034334743 -0.025973927 -0.015550748 -0.061479554 -384.76499 0 Loop time of 0.596902 on 1 procs for 330 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.764168907 -384.764994386 -384.764994386 Force two-norm initial, final = 0.34952 9.32404e-05 Force max component initial, final = 0.290254 7.39434e-05 Final line search alpha, max atom move = 1 7.39434e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51025 | 0.51025 | 0.51025 | 0.0 | 85.48 Neigh | 0.025278 | 0.025278 | 0.025278 | 0.0 | 4.23 Comm | 0.011651 | 0.011651 | 0.011651 | 0.0 | 1.95 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.01 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.06 Other | | 0.04929 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079385 -384.73131 -384.73131 104.28999 -99.895804 114.03645 298.72931 -384.73131 0 1079400 -384.73236 -384.73236 15.203401 7.2624556 14.602512 23.745237 -384.73236 0 1079500 -384.73252 -384.73252 2.2767098 -4.2881358 4.7235622 6.3947029 -384.73252 0 1079600 -384.73253 -384.73253 0.75189377 0.55192265 0.16620961 1.5375491 -384.73253 0 1079700 -384.73253 -384.73253 0.10158312 0.15076864 -0.32454049 0.47852121 -384.73253 0 1079800 -384.73253 -384.73253 0.11169098 0.060459674 0.18774627 0.086866994 -384.73253 0 1079900 -384.73253 -384.73253 0.0038896483 0.017109823 -0.0094814046 0.0040405267 -384.73253 0 1080000 -384.73253 -384.73253 0.0016784894 0.00091349873 0.0020818664 0.0020401031 -384.73253 0 1080100 -384.73253 -384.73253 -0.00016885492 -0.00016686106 -0.00017733047 -0.00016237322 -384.73253 0 1080200 -384.73253 -384.73253 3.5983333e-08 1.8583879e-07 -7.6961861e-08 -9.2693371e-10 -384.73253 0 1080245 -384.73253 -384.73253 -8.2201011e-10 5.2365055e-10 -1.5293947e-09 -1.4602862e-09 -384.73253 0 Loop time of 1.8686 on 1 procs for 860 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.731310417 -384.732530022 -384.732530022 Force two-norm initial, final = 0.414567 2.83549e-12 Force max component initial, final = 0.359381 1.83995e-12 Final line search alpha, max atom move = 1 1.83995e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5691 | 1.5691 | 1.5691 | 0.0 | 83.97 Neigh | 0.030933 | 0.030933 | 0.030933 | 0.0 | 1.66 Comm | 0.054763 | 0.054763 | 0.054763 | 0.0 | 2.93 Output | 0.0041087 | 0.0041087 | 0.0041087 | 0.0 | 0.22 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.05 Other | | 0.2087 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080245 -384.69715 -384.69715 111.13085 -94.613726 109.62289 318.38339 -384.69715 0 1080300 -384.69846 -384.69846 -0.39098987 -3.0200118 3.940087 -2.0930448 -384.69846 0 1080400 -384.69851 -384.69851 -1.4047432 -0.18213161 -2.4158357 -1.6162622 -384.69851 0 1080500 -384.69851 -384.69851 0.12304554 0.15330796 0.092581566 0.12324711 -384.69851 0 1080600 -384.69851 -384.69851 0.0014759336 -0.010597329 -0.011399797 0.026424927 -384.69851 0 1080700 -384.69851 -384.69851 -0.032228825 -0.041871675 -0.020545735 -0.034269064 -384.69851 0 1080800 -384.69851 -384.69851 0.00029937588 0.00029224338 0.00025968389 0.00034620037 -384.69851 0 1080900 -384.69851 -384.69851 -1.894594e-05 2.4338043e-06 -8.9092572e-06 -5.0362368e-05 -384.69851 0 1081000 -384.69851 -384.69851 -1.0942159e-08 -6.8822434e-08 -4.2120459e-08 7.8116416e-08 -384.69851 0 1081100 -384.69851 -384.69851 -5.310379e-09 -1.0995797e-08 -8.5921252e-12 -4.9267479e-09 -384.69851 0 1081105 -384.69851 -384.69851 8.7091107e-09 7.3687922e-09 4.1947712e-09 1.4563769e-08 -384.69851 0 Loop time of 1.61762 on 1 procs for 860 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.697151693 -384.698513982 -384.698513982 Force two-norm initial, final = 0.433314 2.03978e-11 Force max component initial, final = 0.383084 1.75208e-11 Final line search alpha, max atom move = 1 1.75208e-11 Iterations, force evaluations = 860 1719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3473 | 1.3473 | 1.3473 | 0.0 | 83.29 Neigh | 0.065392 | 0.065392 | 0.065392 | 0.0 | 4.04 Comm | 0.031835 | 0.031835 | 0.031835 | 0.0 | 1.97 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.06 Other | | 0.1719 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081105 -384.6646 -384.6646 108.37867 -83.644522 99.696578 309.08395 -384.6646 0 1081200 -384.66585 -384.66585 1.4175047 1.4537139 1.3832407 1.4155596 -384.66585 0 1081300 -384.66586 -384.66586 0.19486327 0.34303401 0.21115851 0.030397288 -384.66586 0 1081400 -384.66587 -384.66587 -0.36997633 -0.32498384 -0.49276759 -0.29217757 -384.66587 0 1081500 -384.66587 -384.66587 0.012839414 0.0016580258 -0.010098274 0.04695849 -384.66587 0 1081600 -384.66587 -384.66587 0.00046540157 0.010386177 -0.0050675538 -0.0039224182 -384.66587 0 1081700 -384.66587 -384.66587 2.1117415e-05 1.1081256e-05 2.5621574e-05 2.6649416e-05 -384.66587 0 1081702 -384.66587 -384.66587 2.184929e-07 3.3356205e-06 -1.6190516e-08 -2.6639513e-06 -384.66587 0 Loop time of 0.903927 on 1 procs for 597 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.664599615 -384.665865151 -384.665865151 Force two-norm initial, final = 0.415636 9.0387e-09 Force max component initial, final = 0.371958 4.01567e-09 Final line search alpha, max atom move = 1 4.01567e-09 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77013 | 0.77013 | 0.77013 | 0.0 | 85.20 Neigh | 0.027803 | 0.027803 | 0.027803 | 0.0 | 3.08 Comm | 0.025407 | 0.025407 | 0.025407 | 0.0 | 2.81 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.06 Other | | 0.07989 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19491 ave 19491 max 19491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19491 Ave neighs/atom = 168.026 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081702 -384.63599 -384.63599 97.039716 -69.616015 85.086552 275.64861 -384.63599 0 1081800 -384.63698 -384.63698 -0.12794217 -3.0890105 3.6253398 -0.92015583 -384.63698 0 1081900 -384.63699 -384.63699 -0.54102219 -1.0395428 1.8302906 -2.4138144 -384.63699 0 1082000 -384.63699 -384.63699 -0.082656998 -0.1394449 -0.064268432 -0.044257666 -384.63699 0 1082100 -384.63699 -384.63699 0.017362565 0.021186644 0.018510757 0.012390295 -384.63699 0 1082200 -384.63699 -384.63699 0.0013611297 0.0013372954 0.001540719 0.0012053749 -384.63699 0 1082300 -384.63699 -384.63699 3.7791504e-05 4.1079282e-05 3.7844848e-05 3.4450383e-05 -384.63699 0 1082400 -384.63699 -384.63699 -2.2602324e-08 1.8504161e-08 -7.1361774e-09 -7.9174957e-08 -384.63699 0 1082479 -384.63699 -384.63699 1.4869012e-08 -9.7376666e-09 3.4229136e-08 2.0115568e-08 -384.63699 0 Loop time of 0.939417 on 1 procs for 777 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.635992315 -384.63699179 -384.63699179 Force two-norm initial, final = 0.367867 5.0362e-11 Force max component initial, final = 0.331777 4.12029e-11 Final line search alpha, max atom move = 1 4.12029e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81357 | 0.81357 | 0.81357 | 0.0 | 86.60 Neigh | 0.027145 | 0.027145 | 0.027145 | 0.0 | 2.89 Comm | 0.022516 | 0.022516 | 0.022516 | 0.0 | 2.40 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.08 Other | | 0.0753 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082479 -384.61287 -384.61287 79.521713 -53.907155 67.442353 225.02994 -384.61287 0 1082500 -384.61346 -384.61346 2.4234826 16.269375 -6.324153 -2.6747742 -384.61346 0 1082600 -384.61354 -384.61354 -1.6288033 0.69656374 -2.5357479 -3.0472258 -384.61354 0 1082700 -384.61354 -384.61354 0.81503956 0.69993286 0.961016 0.78416982 -384.61354 0 1082800 -384.61354 -384.61354 -0.088587842 0.065766461 -0.25861193 -0.072918062 -384.61354 0 1082900 -384.61354 -384.61354 -0.072026437 0.030316449 -0.18100173 -0.065394031 -384.61354 0 1083000 -384.61354 -384.61354 -0.00027183845 0.00021823202 -0.00056553617 -0.00046821118 -384.61354 0 1083100 -384.61354 -384.61354 -1.7213768e-07 2.116671e-06 -3.7938646e-06 1.1607805e-06 -384.61354 0 1083200 -384.61354 -384.61354 1.3919162e-09 7.9708655e-09 1.2879704e-08 -1.6674821e-08 -384.61354 0 1083288 -384.61354 -384.61354 -2.7391719e-10 2.5120522e-09 -2.4825623e-09 -8.5124143e-10 -384.61354 0 Loop time of 1.56412 on 1 procs for 809 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.61287154 -384.613537569 -384.613537569 Force two-norm initial, final = 0.298813 4.91007e-12 Force max component initial, final = 0.270893 3.0248e-12 Final line search alpha, max atom move = 1 3.0248e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3574 | 1.3574 | 1.3574 | 0.0 | 86.78 Neigh | 0.036809 | 0.036809 | 0.036809 | 0.0 | 2.35 Comm | 0.04506 | 0.04506 | 0.04506 | 0.0 | 2.88 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.05 Other | | 0.1239 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083288 -384.59587 -384.59587 59.224493 -36.072898 48.483759 165.26262 -384.59587 0 1083300 -384.59618 -384.59618 18.272783 -12.115815 36.030933 30.903231 -384.59618 0 1083400 -384.59623 -384.59623 -1.0197622 -0.75833203 -2.4476426 0.14668811 -384.59623 0 1083500 -384.59623 -384.59623 0.58781468 0.56807611 0.36656527 0.82880264 -384.59623 0 1083600 -384.59623 -384.59623 -0.34353459 -0.84168797 -0.50725611 0.31834031 -384.59623 0 1083700 -384.59623 -384.59623 -0.017731042 -0.027634687 -0.019550185 -0.0060082527 -384.59623 0 1083800 -384.59623 -384.59623 -0.0010638951 -0.00084690571 -0.0010893046 -0.001255475 -384.59623 0 1083900 -384.59623 -384.59623 -1.3272772e-06 -1.1405796e-06 -1.4428074e-06 -1.3984446e-06 -384.59623 0 1084000 -384.59623 -384.59623 2.1926288e-08 2.482849e-08 3.6554779e-08 4.3955935e-09 -384.59623 0 1084026 -384.59623 -384.59623 2.9856796e-09 -4.4226939e-09 7.8612629e-09 5.5184698e-09 -384.59623 0 Loop time of 1.3284 on 1 procs for 738 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.595871331 -384.596228853 -384.596228853 Force two-norm initial, final = 0.218119 1.46646e-11 Force max component initial, final = 0.198971 9.46539e-12 Final line search alpha, max atom move = 1 9.46539e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.107 | 1.107 | 1.107 | 0.0 | 83.33 Neigh | 0.074402 | 0.074402 | 0.074402 | 0.0 | 5.60 Comm | 0.040079 | 0.040079 | 0.040079 | 0.0 | 3.02 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.07 Other | | 0.1058 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084026 -384.58574 -384.58574 35.731398 -18.518007 28.805142 96.90706 -384.58574 0 1084100 -384.58587 -384.58587 -0.030905132 2.5700317 -2.2589904 -0.40375668 -384.58587 0 1084200 -384.58587 -384.58587 0.23388848 -0.20759793 0.52701298 0.3822504 -384.58587 0 1084300 -384.58587 -384.58587 0.39435303 0.5741145 0.15435425 0.45459033 -384.58587 0 1084400 -384.58587 -384.58587 -0.047566518 -0.2296675 0.11698139 -0.030013445 -384.58587 0 1084500 -384.58587 -384.58587 0.016246804 -0.012933313 0.08129221 -0.019618485 -384.58587 0 1084600 -384.58587 -384.58587 0.00065610992 0.00067521613 -0.00049299917 0.0017861128 -384.58587 0 1084700 -384.58587 -384.58587 1.0473845e-06 -2.7559981e-05 -1.1409756e-05 4.2111891e-05 -384.58587 0 1084800 -384.58587 -384.58587 7.511857e-09 -2.8760839e-09 7.8675722e-09 1.7544083e-08 -384.58587 0 1084803 -384.58587 -384.58587 -4.2697336e-09 2.5430267e-09 -1.3572353e-08 -1.7798748e-09 -384.58587 0 Loop time of 1.11496 on 1 procs for 777 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.58574394 -384.585871135 -384.585871135 Force two-norm initial, final = 0.127506 1.82878e-11 Force max component initial, final = 0.116684 1.6343e-11 Final line search alpha, max atom move = 1 1.6343e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96934 | 0.96934 | 0.96934 | 0.0 | 86.94 Neigh | 0.016094 | 0.016094 | 0.016094 | 0.0 | 1.44 Comm | 0.026463 | 0.026463 | 0.026463 | 0.0 | 2.37 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.08 Other | | 0.1019 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084803 -384.58329 -384.58329 8.9980713 -3.9231447 7.6076325 23.309726 -384.58329 0 1084900 -384.5833 -384.5833 0.41141999 0.25377976 -0.23903798 1.2195182 -384.5833 0 1085000 -384.5833 -384.5833 0.086005627 0.086295089 0.18620579 -0.014484003 -384.5833 0 1085047 -384.5833 -384.5833 -0.0055036549 -0.012667526 -0.0078882503 0.0040448118 -384.5833 0 Loop time of 0.465574 on 1 procs for 244 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.583289132 -384.583302058 -384.583302058 Force two-norm initial, final = 0.0314824 2.90804e-05 Force max component initial, final = 0.0280686 1.52541e-05 Final line search alpha, max atom move = 1 1.52541e-05 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38101 | 0.38101 | 0.38101 | 0.0 | 81.84 Neigh | 0.0058005 | 0.0058005 | 0.0058005 | 0.0 | 1.25 Comm | 0.023872 | 0.023872 | 0.023872 | 0.0 | 5.13 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.01 Modify | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.07 Other | | 0.05454 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 1085047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085047 -384.5887 -384.5887 -18.300488 8.4531891 -14.867956 -48.486697 -384.5887 0 1085100 -384.58873 -384.58873 -2.8575064 2.8876859 -4.1431684 -7.3170366 -384.58873 0 1085200 -384.58873 -384.58873 -0.31274436 -0.52790994 -0.18885626 -0.22146688 -384.58873 0 1085300 -384.58873 -384.58873 -0.017300513 -0.05917337 0.023593929 -0.016322099 -384.58873 0 1085400 -384.58873 -384.58873 0.038766307 0.22441524 -0.19815495 0.090038632 -384.58873 0 1085500 -384.58873 -384.58873 -0.0037861064 -0.0024641525 -0.0048911775 -0.0040029893 -384.58873 0 1085600 -384.58873 -384.58873 4.7266047e-07 -2.6017746e-06 -2.8231894e-06 6.8429454e-06 -384.58873 0 1085668 -384.58873 -384.58873 3.3639742e-08 1.3321049e-07 -1.4434934e-07 1.1205808e-07 -384.58873 0 Loop time of 0.736885 on 1 procs for 621 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 = -384.588697115 -384.588733389 -384.588733389 Force two-norm initial, final = 0.0640016 2.72987e-10 Force max component initial, final = 0.0583865 1.73818e-10 Final line search alpha, max atom move = 1 1.73818e-10 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64207 | 0.64207 | 0.64207 | 0.0 | 87.13 Neigh | 0.006166 | 0.006166 | 0.006166 | 0.0 | 0.84 Comm | 0.020186 | 0.020186 | 0.020186 | 0.0 | 2.74 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.10 Other | | 0.0676 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085668 -384.60096 -384.60096 -41.078473 26.194095 -33.358315 -116.0712 -384.60096 0 1085700 -384.60113 -384.60113 11.608635 -8.7984281 11.971592 31.652741 -384.60113 0 1085800 -384.60115 -384.60115 -0.060098686 0.23796671 -0.081869379 -0.33639339 -384.60115 0 1085900 -384.60115 -384.60115 0.082203292 -0.19670514 0.68012698 -0.23681197 -384.60115 0 1086000 -384.60115 -384.60115 0.080737578 0.16731855 -0.06125729 0.13615148 -384.60115 0 1086100 -384.60115 -384.60115 -0.00022961042 0.012577567 0.0071099247 -0.020376323 -384.60115 0 1086144 -384.60115 -384.60115 -0.005907089 -0.0033307825 -0.0095531662 -0.0048373182 -384.60115 0 Loop time of 0.743831 on 1 procs for 476 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.600961276 -384.601147629 -384.601147629 Force two-norm initial, final = 0.153237 1.35296e-05 Force max component initial, final = 0.139766 1.15027e-05 Final line search alpha, max atom move = 1 1.15027e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63574 | 0.63574 | 0.63574 | 0.0 | 85.47 Neigh | 0.013582 | 0.013582 | 0.013582 | 0.0 | 1.83 Comm | 0.029039 | 0.029039 | 0.029039 | 0.0 | 3.90 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.08 Other | | 0.06475 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1086144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086144 -384.62002 -384.62002 -63.125737 41.288698 -52.125689 -178.54022 -384.62002 0 1086200 -384.62045 -384.62045 -8.8842811 -20.234798 -3.5645737 -2.8534721 -384.62045 0 1086300 -384.62046 -384.62046 -0.3807019 -0.36522755 -0.38338665 -0.39349149 -384.62046 0 1086400 -384.62046 -384.62046 -0.083264048 -0.11209546 -0.043493714 -0.094202973 -384.62046 0 1086500 -384.62046 -384.62046 -0.0039594322 -0.027522406 0.017352914 -0.0017088049 -384.62046 0 1086600 -384.62046 -384.62046 0.00011687292 5.9320562e-05 0.00034458579 -5.3287587e-05 -384.62046 0 1086700 -384.62046 -384.62046 -1.6042498e-05 -1.1966827e-06 -4.8833533e-05 1.9027209e-06 -384.62046 0 1086774 -384.62046 -384.62046 7.0165289e-09 -1.0218163e-06 3.1115329e-07 7.3171256e-07 -384.62046 0 Loop time of 1.05099 on 1 procs for 630 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.620022323 -384.62046288 -384.62046288 Force two-norm initial, final = 0.236154 2.29305e-09 Force max component initial, final = 0.214972 1.23007e-09 Final line search alpha, max atom move = 1 1.23007e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84357 | 0.84357 | 0.84357 | 0.0 | 80.26 Neigh | 0.06658 | 0.06658 | 0.06658 | 0.0 | 6.33 Comm | 0.022179 | 0.022179 | 0.022179 | 0.0 | 2.11 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.07 Other | | 0.1177 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086774 -384.64484 -384.64484 -80.579891 57.662479 -69.417476 -229.98468 -384.64484 0 1086800 -384.64584 -384.64584 11.731424 22.400095 1.0034266 11.790751 -384.64584 0 1086900 -384.64593 -384.64593 0.72789735 2.0763292 0.55216509 -0.44480221 -384.64593 0 1087000 -384.64593 -384.64593 -0.19929722 -0.16808314 -0.37960189 -0.050206617 -384.64593 0 1087100 -384.64593 -384.64593 -0.079146359 -0.036297097 -0.11971953 -0.081422449 -384.64593 0 1087200 -384.64593 -384.64593 -0.00092690235 0.049018476 -0.030545102 -0.021254082 -384.64593 0 1087300 -384.64593 -384.64593 0.00037067288 0.0032350367 -0.0012571924 -0.00086582567 -384.64593 0 1087400 -384.64593 -384.64593 3.1488303e-05 6.6717875e-05 3.7556053e-05 -9.809018e-06 -384.64593 0 1087500 -384.64593 -384.64593 2.2147296e-05 3.1016599e-05 3.1302306e-05 4.1229835e-06 -384.64593 0 1087600 -384.64593 -384.64593 8.8063856e-09 1.0588131e-08 8.8150563e-09 7.0159698e-09 -384.64593 0 1087651 -384.64593 -384.64593 -3.7030623e-09 5.3297198e-09 -1.2194673e-08 -4.2442334e-09 -384.64593 0 Loop time of 1.26943 on 1 procs for 877 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.644843313 -384.645933609 -384.645933609 Force two-norm initial, final = 0.306249 1.70666e-11 Force max component initial, final = 0.276884 1.46801e-11 Final line search alpha, max atom move = 1 1.46801e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0849 | 1.0849 | 1.0849 | 0.0 | 85.46 Neigh | 0.04239 | 0.04239 | 0.04239 | 0.0 | 3.34 Comm | 0.031373 | 0.031373 | 0.031373 | 0.0 | 2.47 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.09 Other | | 0.1095 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087651 -384.67498 -384.67498 -94.89562 70.79698 -84.460372 -271.02347 -384.67498 0 1087700 -384.67597 -384.67597 -15.40343 -13.057422 -23.555663 -9.5972043 -384.67597 0 1087800 -384.67603 -384.67603 -2.1091311 0.23096169 -1.1040176 -5.4543375 -384.67603 0 1087900 -384.67603 -384.67603 -0.42315027 0.30461573 -0.33545808 -1.2386085 -384.67603 0 1088000 -384.67603 -384.67603 -0.38351507 0.27994547 -0.20034631 -1.2301444 -384.67603 0 1088100 -384.67603 -384.67603 -0.010747787 -0.0087114462 -0.0019019577 -0.021629957 -384.67603 0 1088200 -384.67603 -384.67603 -0.0029410652 -0.0037646179 -0.0019290584 -0.0031295193 -384.67603 0 1088300 -384.67603 -384.67603 -8.103004e-05 -6.3973595e-05 -8.4655317e-05 -9.4461208e-05 -384.67603 0 1088327 -384.67603 -384.67603 6.0501691e-06 -2.5080673e-05 6.1407229e-05 -1.8176048e-05 -384.67603 0 Loop time of 0.883277 on 1 procs for 676 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.674979534 -384.67602821 -384.67602821 Force two-norm initial, final = 0.362611 8.30549e-08 Force max component initial, final = 0.326246 7.39125e-08 Final line search alpha, max atom move = 1 7.39125e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73841 | 0.73841 | 0.73841 | 0.0 | 83.60 Neigh | 0.043881 | 0.043881 | 0.043881 | 0.0 | 4.97 Comm | 0.026584 | 0.026584 | 0.026584 | 0.0 | 3.01 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.10 Other | | 0.07338 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088327 -384.7083 -384.7083 -104.21464 81.51606 -97.711225 -296.44877 -384.7083 0 1088400 -384.70953 -384.70953 25.477005 13.970461 24.284645 38.175908 -384.70953 0 1088500 -384.70957 -384.70957 1.9523952 1.9423379 1.5741866 2.3406612 -384.70957 0 1088600 -384.70957 -384.70957 -0.19693651 -0.97402862 -0.26746564 0.65068471 -384.70957 0 1088700 -384.70957 -384.70957 -0.19611853 -0.1828961 -0.25748307 -0.14797643 -384.70957 0 1088800 -384.70957 -384.70957 -0.054494256 -0.090317039 -0.2117172 0.13855147 -384.70957 0 1088900 -384.70957 -384.70957 -7.5887578e-06 9.4459767e-05 -2.9580142e-05 -8.7645899e-05 -384.70957 0 1089000 -384.70957 -384.70957 -4.2662475e-07 -4.4714574e-06 1.5128208e-06 1.6787623e-06 -384.70957 0 1089100 -384.70957 -384.70957 -1.2227786e-07 -1.1659685e-07 -1.2471149e-07 -1.2552523e-07 -384.70957 0 1089157 -384.70957 -384.70957 1.5048556e-09 2.7819944e-09 -1.3761422e-09 3.1087145e-09 -384.70957 0 Loop time of 1.71677 on 1 procs for 830 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.708301691 -384.70956698 -384.70956698 Force two-norm initial, final = 0.399619 6.69772e-12 Force max component initial, final = 0.356794 3.74204e-12 Final line search alpha, max atom move = 1 3.74204e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4365 | 1.4365 | 1.4365 | 0.0 | 83.67 Neigh | 0.058936 | 0.058936 | 0.058936 | 0.0 | 3.43 Comm | 0.075848 | 0.075848 | 0.075848 | 0.0 | 4.42 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.06 Other | | 0.1443 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089157 -384.74255 -384.74255 -105.04126 88.276568 -105.18427 -298.21606 -384.74255 0 1089200 -384.74376 -384.74376 43.36008 42.416887 47.818677 39.844677 -384.74376 0 1089300 -384.74384 -384.74384 -0.35233058 0.344043 -1.2273403 -0.17369446 -384.74384 0 1089400 -384.74384 -384.74384 -0.46215895 -0.018650305 0.1972796 -1.5651061 -384.74384 0 1089500 -384.74384 -384.74384 0.063246756 -0.23296104 0.60547736 -0.18277605 -384.74384 0 1089600 -384.74384 -384.74384 0.2002519 0.04469749 0.37168683 0.18437138 -384.74384 0 1089700 -384.74384 -384.74384 0.077172903 0.023737481 0.13410881 0.073672422 -384.74384 0 1089800 -384.74384 -384.74384 0.045525937 0.03318007 0.05712816 0.046269582 -384.74384 0 1089900 -384.74384 -384.74384 0.0049105784 0.0065630252 -0.001692415 0.009861125 -384.74384 0 1090000 -384.74384 -384.74384 -7.9492861e-05 -6.192767e-05 -2.4624795e-05 -0.00015192612 -384.74384 0 1090100 -384.74384 -384.74384 -4.5730564e-09 -7.9689607e-09 3.0661534e-09 -8.8163619e-09 -384.74384 0 1090147 -384.74384 -384.74384 -1.8198185e-08 -9.2510271e-09 4.1208521e-09 -4.946438e-08 -384.74384 0 Loop time of 2.12291 on 1 procs for 990 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.742546872 -384.743839405 -384.743839405 Force two-norm initial, final = 0.406436 6.09732e-11 Force max component initial, final = 0.35886 5.9532e-11 Final line search alpha, max atom move = 1 5.9532e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8462 | 1.8462 | 1.8462 | 0.0 | 86.97 Neigh | 0.042779 | 0.042779 | 0.042779 | 0.0 | 2.02 Comm | 0.058438 | 0.058438 | 0.058438 | 0.0 | 2.75 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 0.05 Other | | 0.1742 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090147 -384.77351 -384.77351 -92.556246 93.719727 -105.33126 -266.0572 -384.77351 0 1090200 -384.77454 -384.77454 26.303158 15.138051 38.01521 25.756214 -384.77454 0 1090300 -384.77457 -384.77457 -0.46747376 -0.19339306 -1.2211125 0.012084279 -384.77457 0 1090400 -384.77457 -384.77457 0.00023534463 -0.0062628905 0.017124911 -0.010155987 -384.77457 0 1090500 -384.77457 -384.77457 0.00036639879 0.0022919877 0.0066896257 -0.0078824171 -384.77457 0 1090600 -384.77457 -384.77457 8.3911507e-09 1.4952807e-07 2.1097111e-07 -3.3532573e-07 -384.77457 0 1090667 -384.77457 -384.77457 1.2907329e-09 1.1655117e-09 8.5587635e-10 1.8508106e-09 -384.77457 0 Loop time of 0.786545 on 1 procs for 520 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.773513828 -384.774570587 -384.774570587 Force two-norm initial, final = 0.37245 6.01415e-12 Force max component initial, final = 0.320108 2.22713e-12 Final line search alpha, max atom move = 1 2.22713e-12 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64415 | 0.64415 | 0.64415 | 0.0 | 81.90 Neigh | 0.050898 | 0.050898 | 0.050898 | 0.0 | 6.47 Comm | 0.017361 | 0.017361 | 0.017361 | 0.0 | 2.21 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.01 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.07 Other | | 0.07344 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090667 -384.79714 -384.79714 -68.849086 93.458988 -98.156829 -201.84942 -384.79714 0 1090700 -384.79772 -384.79772 -22.214965 -24.076383 -20.566621 -22.001893 -384.79772 0 1090800 -384.79777 -384.79777 -12.931108 -7.9562791 -11.740601 -19.096445 -384.79777 0 1090900 -384.79777 -384.79777 0.53622313 0.040333139 1.0880742 0.48026204 -384.79777 0 1091000 -384.79777 -384.79777 0.090203869 0.012536948 0.13644405 0.1216306 -384.79777 0 1091086 -384.79777 -384.79777 -0.0028978175 -0.011885781 0.020571239 -0.01737891 -384.79777 0 Loop time of 0.939874 on 1 procs for 419 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.797138643 -384.797767772 -384.797767772 Force two-norm initial, final = 0.299956 3.96379e-05 Force max component initial, final = 0.242821 2.4748e-05 Final line search alpha, max atom move = 1 2.4748e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76603 | 0.76603 | 0.76603 | 0.0 | 81.50 Neigh | 0.039802 | 0.039802 | 0.039802 | 0.0 | 4.23 Comm | 0.013824 | 0.013824 | 0.013824 | 0.0 | 1.47 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.05 Other | | 0.1197 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091086 -384.80936 -384.80936 -34.284207 87.353696 -86.386932 -103.81939 -384.80936 0 1091100 -384.80951 -384.80951 1.5210607 -24.97594 -11.341045 40.880167 -384.80951 0 1091200 -384.80955 -384.80955 0.091232514 -0.85852596 1.6231344 -0.49091089 -384.80955 0 1091300 -384.80955 -384.80955 -0.45542988 -0.62700373 -0.45301121 -0.28627471 -384.80955 0 1091400 -384.80955 -384.80955 0.031607589 0.033365961 0.048276393 0.013180413 -384.80955 0 1091500 -384.80955 -384.80955 0.025055187 0.024105661 -0.0011930204 0.052252921 -384.80955 0 1091550 -384.80955 -384.80955 0.0078874112 0.010371202 0.00565947 0.0076315616 -384.80955 0 Loop time of 1.01225 on 1 procs for 464 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.809360989 -384.809554695 -384.809554695 Force two-norm initial, final = 0.196783 1.72787e-05 Force max component initial, final = 0.12488 1.24717e-05 Final line search alpha, max atom move = 1 1.24717e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85765 | 0.85765 | 0.85765 | 0.0 | 84.73 Neigh | 0.013283 | 0.013283 | 0.013283 | 0.0 | 1.31 Comm | 0.046686 | 0.046686 | 0.046686 | 0.0 | 4.61 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.01 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.05 Other | | 0.09399 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091550 -384.80697 -384.80697 9.0344634 68.681296 -63.085008 21.507102 -384.80697 0 1091600 -384.807 -384.807 -5.5357351 -5.1208195 -2.3218297 -9.1645561 -384.807 0 1091700 -384.80701 -384.80701 -0.656065 -1.6393942 0.025200226 -0.35400099 -384.80701 0 1091789 -384.80701 -384.80701 0.035639882 0.01754956 0.058533458 0.030836629 -384.80701 0 Loop time of 0.554804 on 1 procs for 239 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.806968746 -384.807005364 -384.807005364 Force two-norm initial, final = 0.116011 9.1611e-05 Force max component initial, final = 0.0826096 7.04139e-05 Final line search alpha, max atom move = 1 7.04139e-05 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45063 | 0.45063 | 0.45063 | 0.0 | 81.22 Neigh | 0.019979 | 0.019979 | 0.019979 | 0.0 | 3.60 Comm | 0.007515 | 0.007515 | 0.007515 | 0.0 | 1.35 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.01 Modify | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.05 Other | | 0.07637 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091789 -384.78848 -384.78848 57.500408 48.039436 -36.334419 160.79621 -384.78848 0 1091800 -384.78879 -384.78879 15.852841 -24.423637 75.958843 -3.9766842 -384.78879 0 1091900 -384.78886 -384.78886 -0.63019624 -0.25019883 -1.2119909 -0.42839896 -384.78886 0 1092000 -384.78886 -384.78886 -0.14428845 -0.91048615 -0.0061457618 0.48376656 -384.78886 0 1092100 -384.78886 -384.78886 -0.04056706 -0.056063654 -0.19226798 0.12663045 -384.78886 0 1092200 -384.78886 -384.78886 0.0057695936 0.064058508 -0.048034528 0.0012848008 -384.78886 0 1092300 -384.78886 -384.78886 0.0082000113 0.046488818 -0.026167439 0.0042786551 -384.78886 0 1092400 -384.78886 -384.78886 5.3323857e-05 5.9972826e-05 -5.8990186e-05 0.00015898893 -384.78886 0 1092500 -384.78886 -384.78886 1.4429723e-05 2.7811807e-05 1.2316946e-06 1.4245668e-05 -384.78886 0 1092600 -384.78886 -384.78886 -2.7416112e-08 8.0063535e-10 -4.8677446e-08 -3.4371527e-08 -384.78886 0 1092655 -384.78886 -384.78886 -9.837302e-10 7.3416502e-10 -1.3907996e-09 -2.294556e-09 -384.78886 0 Loop time of 1.67994 on 1 procs for 866 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.788475947 -384.788857785 -384.788857785 Force two-norm initial, final = 0.213584 6.879e-12 Force max component initial, final = 0.193408 2.75968e-12 Final line search alpha, max atom move = 1 2.75968e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4057 | 1.4057 | 1.4057 | 0.0 | 83.68 Neigh | 0.042744 | 0.042744 | 0.042744 | 0.0 | 2.54 Comm | 0.059315 | 0.059315 | 0.059315 | 0.0 | 3.53 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.06 Other | | 0.171 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1092655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092655 -384.7553 -384.7553 103.51638 25.334392 -9.6392783 294.85402 -384.7553 0 1092700 -384.75642 -384.75642 3.8533947 -12.507058 -35.25914 59.326382 -384.75642 0 1092800 -384.75649 -384.75649 -5.5667902 -9.2863904 2.4918787 -9.9058588 -384.75649 0 1092900 -384.75649 -384.75649 4.4190341e-05 0.0011061846 -0.096514866 0.095541252 -384.75649 0 1093000 -384.75649 -384.75649 0.022035681 0.028946963 0.016228655 0.020931426 -384.75649 0 1093100 -384.75649 -384.75649 -1.1997746e-08 1.3743689e-06 1.9203562e-06 -3.3307183e-06 -384.75649 0 1093200 -384.75649 -384.75649 -1.6433928e-08 -3.1481659e-08 1.4393484e-09 -1.9259474e-08 -384.75649 0 1093213 -384.75649 -384.75649 4.6526932e-09 -5.4691564e-09 1.40854e-08 5.3418362e-09 -384.75649 0 Loop time of 0.626725 on 1 procs for 558 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.755298135 -384.756493725 -384.756493725 Force two-norm initial, final = 0.369247 1.97178e-11 Force max component initial, final = 0.354683 1.69469e-11 Final line search alpha, max atom move = 1 1.69469e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51393 | 0.51393 | 0.51393 | 0.0 | 82.00 Neigh | 0.040287 | 0.040287 | 0.040287 | 0.0 | 6.43 Comm | 0.018923 | 0.018923 | 0.018923 | 0.0 | 3.02 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.09 Other | | 0.05289 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 79 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093213 -384.71095 -384.71095 141.51859 2.8615943 16.011361 405.6828 -384.71095 0 1093300 -384.71311 -384.71311 2.2437396 2.5769222 1.7033539 2.4509426 -384.71311 0 1093400 -384.71313 -384.71313 -2.154753 -0.59408587 -2.3902729 -3.4799004 -384.71313 0 1093500 -384.71313 -384.71313 -1.4559451 -0.54378499 -2.863021 -0.9610292 -384.71313 0 1093600 -384.71313 -384.71313 -0.085543402 -2.1465892 0.4306462 1.4593127 -384.71313 0 1093700 -384.71313 -384.71313 -0.0068205728 -0.016371332 -0.021317563 0.017227177 -384.71313 0 1093800 -384.71313 -384.71313 1.1984462e-05 -0.00053894055 -0.00033888761 0.00091378155 -384.71313 0 1093900 -384.71313 -384.71313 0.0004203522 0.00059590836 0.00031769761 0.00034745061 -384.71313 0 1094000 -384.71313 -384.71313 4.6933769e-08 1.5854166e-08 7.6868757e-08 4.8078382e-08 -384.71313 0 1094043 -384.71313 -384.71313 7.5514886e-09 1.3454557e-08 1.1920447e-08 -2.7205381e-09 -384.71313 0 Loop time of 1.46279 on 1 procs for 830 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.710945155 -384.713129613 -384.713129613 Force two-norm initial, final = 0.506074 2.2172e-11 Force max component initial, final = 0.488073 1.61933e-11 Final line search alpha, max atom move = 1 1.61933e-11 Iterations, force evaluations = 830 1659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2222 | 1.2222 | 1.2222 | 0.0 | 83.55 Neigh | 0.055859 | 0.055859 | 0.055859 | 0.0 | 3.82 Comm | 0.027231 | 0.027231 | 0.027231 | 0.0 | 1.86 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.06 Other | | 0.1564 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 63 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094043 -384.66009 -384.66009 167.06179 -15.907027 36.178652 480.91375 -384.66009 0 1094100 -384.66301 -384.66301 -10.302926 -28.304607 25.980021 -28.584192 -384.66301 0 1094200 -384.66308 -384.66308 -0.43343054 -4.0276522 0.88571212 1.8416485 -384.66308 0 1094300 -384.66308 -384.66308 0.79261804 0.24335166 1.2818702 0.85263222 -384.66308 0 1094400 -384.66308 -384.66308 0.035115149 0.036678139 0.041213815 0.027453494 -384.66308 0 1094500 -384.66308 -384.66308 0.0020583737 0.0026039197 0.0016605999 0.0019106016 -384.66308 0 1094573 -384.66308 -384.66308 0.00016968518 0.00019554683 0.00016363375 0.00014987496 -384.66308 0 Loop time of 0.651424 on 1 procs for 530 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.660093462 -384.663078912 -384.663078912 Force two-norm initial, final = 0.601001 3.65435e-07 Force max component initial, final = 0.578703 2.35422e-07 Final line search alpha, max atom move = 1 2.35422e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53846 | 0.53846 | 0.53846 | 0.0 | 82.66 Neigh | 0.040143 | 0.040143 | 0.040143 | 0.0 | 6.16 Comm | 0.018688 | 0.018688 | 0.018688 | 0.0 | 2.87 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.09 Other | | 0.05343 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 79 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094573 -384.60722 -384.60722 179.13367 -29.235483 49.546777 517.08971 -384.60722 0 1094600 -384.61032 -384.61032 -17.163705 -15.813017 -20.930238 -14.747859 -384.61032 0 1094700 -384.61059 -384.61059 5.6387441 7.0359175 2.8969997 6.983315 -384.61059 0 1094800 -384.6106 -384.6106 0.18327919 -0.11239765 0.78256722 -0.12033199 -384.6106 0 1094900 -384.6106 -384.6106 0.13672632 0.14044027 0.019136845 0.25060186 -384.6106 0 1095000 -384.6106 -384.6106 0.12293608 0.084970725 0.18376706 0.10007047 -384.6106 0 1095100 -384.6106 -384.6106 2.2022769e-06 0.00011142149 0.00013379516 -0.00023860982 -384.6106 0 1095200 -384.6106 -384.6106 -7.2006395e-08 -1.8996978e-07 -4.2979738e-08 1.6930333e-08 -384.6106 0 1095220 -384.6106 -384.6106 -1.3505451e-07 3.7812986e-07 4.0271536e-07 -1.1860088e-06 -384.6106 0 Loop time of 1.08273 on 1 procs for 647 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.607221064 -384.610596826 -384.610596826 Force two-norm initial, final = 0.647525 1.69261e-09 Force max component initial, final = 0.622394 1.42725e-09 Final line search alpha, max atom move = 1 1.42725e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90929 | 0.90929 | 0.90929 | 0.0 | 83.98 Neigh | 0.084664 | 0.084664 | 0.084664 | 0.0 | 7.82 Comm | 0.022774 | 0.022774 | 0.022774 | 0.0 | 2.10 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.07 Other | | 0.06512 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 99 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095220 -384.55625 -384.55625 177.5805 -40.056506 55.782221 517.01579 -384.55625 0 1095300 -384.55935 -384.55935 6.2192828 5.2035807 4.6589191 8.7953486 -384.55935 0 1095400 -384.5594 -384.5594 -0.28798072 -0.45738525 -0.65831565 0.25175875 -384.5594 0 1095500 -384.55941 -384.55941 0.037407715 0.021534646 0.040419665 0.050268834 -384.55941 0 1095600 -384.55941 -384.55941 -2.771508e-06 -5.8062588e-06 -6.2475129e-07 -1.8835138e-06 -384.55941 0 1095700 -384.55941 -384.55941 3.1868208e-08 1.7596776e-09 2.9453458e-08 6.4391487e-08 -384.55941 0 1095763 -384.55941 -384.55941 1.259238e-09 2.9768113e-09 -4.4951696e-10 1.2504196e-09 -384.55941 0 Loop time of 0.807799 on 1 procs for 543 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.556254693 -384.559405744 -384.559405744 Force two-norm initial, final = 0.648648 4.90988e-12 Force max component initial, final = 0.622482 3.5859e-12 Final line search alpha, max atom move = 1 3.5859e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68487 | 0.68487 | 0.68487 | 0.0 | 84.78 Neigh | 0.036694 | 0.036694 | 0.036694 | 0.0 | 4.54 Comm | 0.034489 | 0.034489 | 0.034489 | 0.0 | 4.27 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.01 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.07 Other | | 0.05106 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095763 -384.57964 -384.57964 -68.438374 -26.255091 15.056361 -194.11639 -384.57964 0 1095800 -384.58013 -384.58013 9.565091 17.510969 1.2208765 9.9634274 -384.58013 0 1095900 -384.58016 -384.58016 -0.06071262 -0.20092781 0.072188942 -0.053398996 -384.58016 0 1096000 -384.58016 -384.58016 0.15261932 0.17392829 0.13893346 0.14499621 -384.58016 0 1096100 -384.58016 -384.58016 0.070326706 0.027273176 0.02777934 0.1559276 -384.58016 0 1096200 -384.58016 -384.58016 0.0030700306 0.0097415573 0.00046848845 -0.00099995376 -384.58016 0 1096300 -384.58016 -384.58016 0.00030618971 9.3030222e-05 0.00067459253 0.00015094639 -384.58016 0 1096354 -384.58016 -384.58016 3.6754665e-06 1.4178802e-05 5.8552747e-06 -9.0076775e-06 -384.58016 0 Loop time of 0.833226 on 1 procs for 591 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.579643358 -384.580155915 -384.580155915 Force two-norm initial, final = 0.244185 2.21407e-08 Force max component initial, final = 0.233783 1.7074e-08 Final line search alpha, max atom move = 1 1.7074e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71239 | 0.71239 | 0.71239 | 0.0 | 85.50 Neigh | 0.011142 | 0.011142 | 0.011142 | 0.0 | 1.34 Comm | 0.017619 | 0.017619 | 0.017619 | 0.0 | 2.11 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.08 Other | | 0.09128 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 1096354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096354 -384.53123 -384.53123 161.86413 -46.889899 61.891466 470.59083 -384.53123 0 1096400 -384.53389 -384.53389 -3.5359393 -3.1641516 -7.2257527 -0.21791362 -384.53389 0 1096500 -384.53398 -384.53398 0.039864407 0.27261816 -0.23448085 0.081455907 -384.53398 0 1096600 -384.53399 -384.53399 -0.14527444 0.079185059 -0.26826814 -0.24674023 -384.53399 0 1096700 -384.53399 -384.53399 -0.28283765 -0.011892618 -0.39398 -0.44264034 -384.53399 0 1096800 -384.53399 -384.53399 0.01546648 0.052579936 0.051900521 -0.058081016 -384.53399 0 1096900 -384.53399 -384.53399 0.018834615 0.081649408 -0.060919493 0.035773929 -384.53399 0 1097000 -384.53399 -384.53399 0.0052453172 0.016177583 -0.003467948 0.0030263162 -384.53399 0 1097009 -384.53399 -384.53399 0.00074297063 0.026179977 -0.023416624 -0.00053444068 -384.53399 0 Loop time of 0.751389 on 1 procs for 655 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 = -384.531226774 -384.533985179 -384.533985179 Force two-norm initial, final = 0.59297 5.21873e-05 Force max component initial, final = 0.566685 3.15408e-05 Final line search alpha, max atom move = 1 3.15408e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62991 | 0.62991 | 0.62991 | 0.0 | 83.83 Neigh | 0.033725 | 0.033725 | 0.033725 | 0.0 | 4.49 Comm | 0.021909 | 0.021909 | 0.021909 | 0.0 | 2.92 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.10 Other | | 0.06498 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 69 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097009 -384.49052 -384.49052 146.72895 -44.643748 58.163828 426.66676 -384.49052 0 1097100 -384.49275 -384.49275 5.1398289 8.0400388 1.6821289 5.697319 -384.49275 0 1097200 -384.49277 -384.49277 1.3093041 3.2278582 0.91020313 -0.21014911 -384.49277 0 1097300 -384.49277 -384.49277 1.1898691 2.5446857 0.65823691 0.36668465 -384.49277 0 1097400 -384.49277 -384.49277 -0.15059241 -0.26112816 -0.51799788 0.32734881 -384.49277 0 1097500 -384.49277 -384.49277 0.001256256 0.0022413192 0.024307181 -0.022779732 -384.49277 0 1097600 -384.49277 -384.49277 1.7589431e-05 0.00016450908 -0.0022228119 0.0021110711 -384.49277 0 1097700 -384.49277 -384.49277 8.6535534e-06 7.9221797e-05 3.1012853e-05 -8.4273989e-05 -384.49277 0 1097748 -384.49277 -384.49277 -6.8514793e-07 -8.4352193e-06 -5.9692853e-06 1.2349061e-05 -384.49277 0 Loop time of 1.25418 on 1 procs for 739 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.490516992 -384.4927717 -384.4927717 Force two-norm initial, final = 0.537982 2.10743e-08 Force max component initial, final = 0.513933 1.4873e-08 Final line search alpha, max atom move = 1 1.4873e-08 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0603 | 1.0603 | 1.0603 | 0.0 | 84.54 Neigh | 0.033296 | 0.033296 | 0.033296 | 0.0 | 2.65 Comm | 0.039056 | 0.039056 | 0.039056 | 0.0 | 3.11 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.07 Other | | 0.1206 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097748 -384.45573 -384.45573 127.61345 -38.114511 51.741828 369.21304 -384.45573 0 1097800 -384.45736 -384.45736 5.4035463 5.5195917 2.6965965 7.9944506 -384.45736 0 1097900 -384.45741 -384.45741 -1.0740103 -2.1034533 -0.71557434 -0.40300339 -384.45741 0 1098000 -384.45741 -384.45741 -0.73868332 -1.6522087 -0.53037803 -0.033463203 -384.45741 0 1098100 -384.45741 -384.45741 -0.05029069 -0.032721819 0.16609175 -0.284242 -384.45741 0 1098200 -384.45741 -384.45741 0.017299965 0.021708441 0.013961702 0.016229751 -384.45741 0 1098300 -384.45741 -384.45741 9.0980756e-06 1.8364847e-06 1.3069895e-05 1.2387847e-05 -384.45741 0 1098372 -384.45741 -384.45741 -1.4011277e-06 -2.9778987e-06 -2.4971047e-06 1.2716202e-06 -384.45741 0 Loop time of 0.98486 on 1 procs for 624 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.45573256 -384.457411802 -384.457411802 Force two-norm initial, final = 0.465449 4.96458e-09 Force max component initial, final = 0.444843 3.58919e-09 Final line search alpha, max atom move = 1 3.58919e-09 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85626 | 0.85626 | 0.85626 | 0.0 | 86.94 Neigh | 0.045262 | 0.045262 | 0.045262 | 0.0 | 4.60 Comm | 0.018306 | 0.018306 | 0.018306 | 0.0 | 1.86 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.06 Other | | 0.06429 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 65 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098372 -384.42783 -384.42783 103.6651 -31.12971 42.711197 299.41382 -384.42783 0 1098400 -384.42884 -384.42884 3.1648719 9.6796766 4.2357266 -4.4207873 -384.42884 0 1098500 -384.42894 -384.42894 1.758164 -3.3651094 2.7595889 5.8800124 -384.42894 0 1098600 -384.42894 -384.42894 0.17929128 -0.057905124 0.30777309 0.28800588 -384.42894 0 1098700 -384.42894 -384.42894 -0.13579648 0.10833807 -0.39463551 -0.12109201 -384.42894 0 1098800 -384.42894 -384.42894 -0.012665887 0.0017988964 -0.012769672 -0.027026886 -384.42894 0 1098900 -384.42894 -384.42894 -0.00034088542 -0.00023918857 -0.00065416165 -0.00012930604 -384.42894 0 1099000 -384.42894 -384.42894 -1.2668709e-07 -6.7386156e-07 2.482337e-07 4.5566608e-08 -384.42894 0 1099091 -384.42894 -384.42894 -4.7844862e-09 5.5221323e-10 -5.5130192e-09 -9.3926527e-09 -384.42894 0 Loop time of 0.850891 on 1 procs for 719 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.427832561 -384.428941139 -384.428941139 Force two-norm initial, final = 0.377512 1.47328e-11 Force max component initial, final = 0.36083 1.13184e-11 Final line search alpha, max atom move = 1 1.13184e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70723 | 0.70723 | 0.70723 | 0.0 | 83.12 Neigh | 0.053408 | 0.053408 | 0.053408 | 0.0 | 6.28 Comm | 0.019965 | 0.019965 | 0.019965 | 0.0 | 2.35 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.08 Other | | 0.0695 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 65 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099091 -384.40711 -384.40711 77.636627 -23.132435 32.341538 223.70078 -384.40711 0 1099100 -384.40756 -384.40756 -13.016811 -25.479081 -8.9558062 -4.6155448 -384.40756 0 1099200 -384.40773 -384.40773 -1.1653509 0.34053456 -1.113997 -2.7225902 -384.40773 0 1099300 -384.40773 -384.40773 -0.31318329 -0.61057935 -0.32499534 -0.0039751714 -384.40773 0 1099400 -384.40773 -384.40773 -0.5380196 -0.54151824 -0.050423106 -1.0221175 -384.40773 0 1099500 -384.40773 -384.40773 -0.13600566 -0.068246522 -0.22660072 -0.11316974 -384.40773 0 1099600 -384.40773 -384.40773 -0.047267801 -0.062861084 -0.018200791 -0.060741529 -384.40773 0 1099700 -384.40773 -384.40773 -0.044672986 -0.0633727 -0.029217608 -0.041428651 -384.40773 0 1099800 -384.40773 -384.40773 -0.0016490144 0.010236023 -0.013573023 -0.0016100429 -384.40773 0 1099900 -384.40773 -384.40773 -1.4026568e-06 2.0879686e-06 2.3861893e-06 -8.6821283e-06 -384.40773 0 1100000 -384.40773 -384.40773 -1.967784e-07 -1.462724e-07 -1.5585837e-07 -2.8820444e-07 -384.40773 0 1100021 -384.40773 -384.40773 8.7992827e-11 3.3875431e-10 -3.2629416e-09 3.1881657e-09 -384.40773 0 Loop time of 1.30002 on 1 procs for 930 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.40710671 -384.407731317 -384.407731317 Force two-norm initial, final = 0.282076 1.25958e-11 Force max component initial, final = 0.269638 3.9335e-12 Final line search alpha, max atom move = 1 3.9335e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.123 | 1.123 | 1.123 | 0.0 | 86.38 Neigh | 0.022439 | 0.022439 | 0.022439 | 0.0 | 1.73 Comm | 0.061141 | 0.061141 | 0.061141 | 0.0 | 4.70 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.07 Other | | 0.09238 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100021 -384.39354 -384.39354 51.111779 -14.535637 20.938764 146.93221 -384.39354 0 1100100 -384.3938 -384.3938 3.1526988 -1.4635045 5.2868656 5.6347352 -384.3938 0 1100200 -384.39381 -384.39381 0.65526495 -0.029363744 0.95683891 1.0383197 -384.39381 0 1100300 -384.39381 -384.39381 -0.13393907 -0.17789141 -0.12992206 -0.09400374 -384.39381 0 1100400 -384.39381 -384.39381 0.0022386584 0.00083188895 0.0044600408 0.0014240454 -384.39381 0 1100445 -384.39381 -384.39381 -0.00087554717 -0.0008680456 -0.00090032363 -0.00085827228 -384.39381 0 Loop time of 0.643258 on 1 procs for 424 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.393541356 -384.393812077 -384.393812077 Force two-norm initial, final = 0.185067 2.01811e-06 Force max component initial, final = 0.177131 1.08546e-06 Final line search alpha, max atom move = 1 1.08546e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54799 | 0.54799 | 0.54799 | 0.0 | 85.19 Neigh | 0.020828 | 0.020828 | 0.020828 | 0.0 | 3.24 Comm | 0.028436 | 0.028436 | 0.028436 | 0.0 | 4.42 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.07 Other | | 0.04547 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100445 -384.38742 -384.38742 23.283441 -6.3977241 9.2764035 66.971642 -384.38742 0 1100500 -384.38748 -384.38748 -0.0012609901 0.56315433 -0.61423673 0.047299427 -384.38748 0 1100600 -384.38748 -384.38748 -0.025207136 -0.038344607 0.12257012 -0.15984692 -384.38748 0 1100700 -384.38748 -384.38748 0.10323589 0.078693718 0.10950379 0.12151017 -384.38748 0 1100800 -384.38748 -384.38748 -0.035541673 -0.035328453 -0.036358829 -0.034937737 -384.38748 0 1100900 -384.38748 -384.38748 7.9640471e-07 1.014876e-06 5.9621979e-07 7.7811835e-07 -384.38748 0 1101000 -384.38748 -384.38748 2.5114091e-09 1.7330531e-09 2.9474943e-09 2.8536799e-09 -384.38748 0 1101006 -384.38748 -384.38748 1.4913007e-09 1.1410847e-09 3.5914134e-09 -2.5859609e-10 -384.38748 0 Loop time of 0.906771 on 1 procs for 561 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.387415071 -384.387476707 -384.387476707 Force two-norm initial, final = 0.0844451 5.87222e-12 Force max component initial, final = 0.0807443 4.33016e-12 Final line search alpha, max atom move = 1 4.33016e-12 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79132 | 0.79132 | 0.79132 | 0.0 | 87.27 Neigh | 0.028977 | 0.028977 | 0.028977 | 0.0 | 3.20 Comm | 0.015309 | 0.015309 | 0.015309 | 0.0 | 1.69 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.06 Other | | 0.07054 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1101006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101006 -384.38886 -384.38886 -4.9507322 1.5735101 -2.066002 -14.359705 -384.38886 0 1101100 -384.38886 -384.38886 -0.12671713 -0.30923112 0.79812164 -0.8690419 -384.38886 0 1101200 -384.38886 -384.38886 0.18777224 -0.11558455 0.069587758 0.60931351 -384.38886 0 1101300 -384.38886 -384.38886 -0.014739735 -0.033871021 -0.3074174 0.29706921 -384.38886 0 1101400 -384.38886 -384.38886 0.028459815 0.023877207 0.045576451 0.015925787 -384.38886 0 1101500 -384.38886 -384.38886 0.012006415 0.012756624 0.010276415 0.012986206 -384.38886 0 1101600 -384.38886 -384.38886 -4.8337303e-05 -0.00015608442 -8.521151e-05 9.6284019e-05 -384.38886 0 1101700 -384.38886 -384.38886 -2.7441196e-07 8.5556341e-07 -5.0636187e-07 -1.1724374e-06 -384.38886 0 1101800 -384.38886 -384.38886 -2.3150566e-09 -5.7719194e-08 4.3184944e-08 7.5890796e-09 -384.38886 0 1101852 -384.38886 -384.38886 1.332504e-10 3.0826986e-10 1.298168e-09 -1.2066866e-09 -384.38886 0 Loop time of 1.04078 on 1 procs for 846 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.388855549 -384.388864336 -384.388864336 Force two-norm initial, final = 0.0192444 2.46165e-12 Force max component initial, final = 0.0173135 1.56519e-12 Final line search alpha, max atom move = 1 1.56519e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89693 | 0.89693 | 0.89693 | 0.0 | 86.18 Neigh | 0.0023091 | 0.0023091 | 0.0023091 | 0.0 | 0.22 Comm | 0.021942 | 0.021942 | 0.021942 | 0.0 | 2.11 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.08 Other | | 0.1186 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1101852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101852 -384.39748 -384.39748 -31.196217 10.794441 -12.861598 -91.521493 -384.39748 0 1101900 -384.39759 -384.39759 3.04704 3.0252759 3.9181593 2.1976849 -384.39759 0 1102000 -384.3976 -384.3976 -0.71730456 -0.4683783 0.12780036 -1.8113357 -384.3976 0 1102100 -384.3976 -384.3976 0.99423252 0.16065272 2.4982532 0.3237916 -384.3976 0 1102200 -384.3976 -384.3976 0.050206269 0.069545865 0.12807328 -0.047000337 -384.3976 0 1102300 -384.3976 -384.3976 0.010740229 0.0054859162 0.016506709 0.010228062 -384.3976 0 1102400 -384.3976 -384.3976 0.00089892301 0.00079552807 0.00051873646 0.0013825045 -384.3976 0 1102500 -384.3976 -384.3976 0.00028099375 0.00049689809 0.00013246014 0.00021362301 -384.3976 0 1102515 -384.3976 -384.3976 -0.0010120007 -0.0018609007 -0.0009531806 -0.00022192089 -384.3976 0 Loop time of 0.980562 on 1 procs for 663 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.397483868 -384.397597466 -384.397597466 Force two-norm initial, final = 0.1156 2.54643e-06 Force max component initial, final = 0.110347 2.24347e-06 Final line search alpha, max atom move = 1 2.24347e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8641 | 0.8641 | 0.8641 | 0.0 | 88.12 Neigh | 0.012445 | 0.012445 | 0.012445 | 0.0 | 1.27 Comm | 0.036625 | 0.036625 | 0.036625 | 0.0 | 3.74 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.07 Other | | 0.06652 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1102515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102515 -384.41316 -384.41316 -56.063499 19.884779 -23.792714 -164.28256 -384.41316 0 1102600 -384.41351 -384.41351 -2.5081134 2.321039 -5.7577034 -4.0876758 -384.41351 0 1102700 -384.41352 -384.41352 0.81780226 1.8565625 0.73934959 -0.14250533 -384.41352 0 1102800 -384.41352 -384.41352 0.18923307 0.73990371 0.17587727 -0.34808178 -384.41352 0 1102900 -384.41352 -384.41352 -0.029283367 -0.13077067 0.16377648 -0.12085591 -384.41352 0 1103000 -384.41352 -384.41352 -3.5393499e-05 -0.0001043506 -0.00013705563 0.00013522574 -384.41352 0 1103100 -384.41352 -384.41352 -1.2246091e-06 -1.6397912e-06 -1.2002605e-06 -8.3377564e-07 -384.41352 0 1103200 -384.41352 -384.41352 -1.0123319e-09 -3.094614e-09 1.2880968e-09 -1.2304786e-09 -384.41352 0 1103226 -384.41352 -384.41352 -9.2363117e-09 -1.1483938e-08 -9.757991e-09 -6.467006e-09 -384.41352 0 Loop time of 1.22587 on 1 procs for 711 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.413155119 -384.413516998 -384.413516998 Force two-norm initial, final = 0.207607 2.03498e-11 Force max component initial, final = 0.198062 1.38429e-11 Final line search alpha, max atom move = 1 1.38429e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.073 | 1.073 | 1.073 | 0.0 | 87.53 Neigh | 0.051337 | 0.051337 | 0.051337 | 0.0 | 4.19 Comm | 0.034429 | 0.034429 | 0.034429 | 0.0 | 2.81 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.07 Other | | 0.06611 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103226 -384.43662 -384.43662 -82.986688 24.694507 -35.502391 -238.15218 -384.43662 0 1103300 -384.43735 -384.43735 -14.729566 -17.032351 -14.086567 -13.06978 -384.43735 0 1103400 -384.43738 -384.43738 -0.19155465 -0.22710866 -0.16092076 -0.18663452 -384.43738 0 1103500 -384.43738 -384.43738 0.29060184 0.29020058 0.19720995 0.384395 -384.43738 0 1103600 -384.43738 -384.43738 -0.0096946402 -0.011715508 -0.0084879622 -0.0088804506 -384.43738 0 1103700 -384.43738 -384.43738 -3.5475774e-05 -0.00048728223 -0.00044260296 0.00082345787 -384.43738 0 1103800 -384.43738 -384.43738 -4.2648489e-07 -2.7905511e-06 1.2505628e-05 -1.0994531e-05 -384.43738 0 1103893 -384.43738 -384.43738 9.4060271e-08 -5.6237556e-08 1.194183e-07 2.1900007e-07 -384.43738 0 Loop time of 1.25782 on 1 procs for 667 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.436620556 -384.437377867 -384.437377867 Force two-norm initial, final = 0.300404 3.20025e-10 Force max component initial, final = 0.287088 2.64016e-10 Final line search alpha, max atom move = 1 2.64016e-10 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0511 | 1.0511 | 1.0511 | 0.0 | 83.57 Neigh | 0.037533 | 0.037533 | 0.037533 | 0.0 | 2.98 Comm | 0.02283 | 0.02283 | 0.02283 | 0.0 | 1.82 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.06 Other | | 0.1454 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103893 -384.46753 -384.46753 -107.31614 28.857633 -44.551954 -306.2541 -384.46753 0 1103900 -384.46837 -384.46837 -18.406263 7.8057276 -24.470263 -38.554252 -384.46837 0 1104000 -384.46876 -384.46876 -7.6910131 5.2527867 -21.414378 -6.9114475 -384.46876 0 1104100 -384.46879 -384.46879 0.053631034 0.42460296 0.01185241 -0.27556227 -384.46879 0 1104200 -384.46879 -384.46879 0.070223672 0.59763878 -0.34106642 -0.045901342 -384.46879 0 1104300 -384.46879 -384.46879 0.023591774 -0.087294798 0.1531275 0.0049426222 -384.46879 0 1104400 -384.46879 -384.46879 -0.00024641284 -0.00027899336 -0.0037993923 0.0033391472 -384.46879 0 1104500 -384.46879 -384.46879 -5.5107841e-05 -8.2866484e-05 -3.4633563e-05 -4.7823475e-05 -384.46879 0 1104600 -384.46879 -384.46879 -5.7136507e-08 -1.2661666e-06 -7.0387284e-07 1.7986299e-06 -384.46879 0 1104641 -384.46879 -384.46879 8.8664499e-09 -4.9701557e-07 5.2981977e-07 -6.2048552e-09 -384.46879 0 Loop time of 1.70832 on 1 procs for 748 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.467531935 -384.468786761 -384.468786761 Force two-norm initial, final = 0.385693 9.09725e-10 Force max component initial, final = 0.369123 6.38467e-10 Final line search alpha, max atom move = 1 6.38467e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4185 | 1.4185 | 1.4185 | 0.0 | 83.04 Neigh | 0.10649 | 0.10649 | 0.10649 | 0.0 | 6.23 Comm | 0.024871 | 0.024871 | 0.024871 | 0.0 | 1.46 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.05 Other | | 0.1574 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104641 -384.50474 -384.50474 -125.96999 34.494246 -50.850406 -361.55382 -384.50474 0 1104700 -384.50643 -384.50643 1.3291805 4.003269 3.1717044 -3.1874318 -384.50643 0 1104800 -384.50653 -384.50653 0.15259773 -0.28390022 0.80934231 -0.067648897 -384.50653 0 1104900 -384.50653 -384.50653 -0.034896694 1.1867053 -0.40735903 -0.88403637 -384.50653 0 1105000 -384.50653 -384.50653 -0.00087223947 -0.0095052856 0.0067533655 0.00013520168 -384.50653 0 1105100 -384.50653 -384.50653 -8.4718699e-06 -1.2950672e-05 -2.195016e-05 9.4852222e-06 -384.50653 0 1105166 -384.50653 -384.50653 1.4266914e-08 8.6791965e-09 2.4364375e-08 9.7571698e-09 -384.50653 0 Loop time of 0.94982 on 1 procs for 525 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.504739147 -384.506526674 -384.506526674 Force two-norm initial, final = 0.45534 9.53902e-11 Force max component initial, final = 0.435683 2.93537e-11 Final line search alpha, max atom move = 1 2.93537e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74967 | 0.74967 | 0.74967 | 0.0 | 78.93 Neigh | 0.060038 | 0.060038 | 0.060038 | 0.0 | 6.32 Comm | 0.031317 | 0.031317 | 0.031317 | 0.0 | 3.30 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.06 Other | | 0.1081 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105166 -384.54774 -384.54774 -141.99573 37.483398 -55.836765 -407.63381 -384.54774 0 1105200 -384.54985 -384.54985 -73.592069 -63.859682 -156.51648 -0.40004909 -384.54985 0 1105300 -384.55004 -384.55004 -2.1205817 -10.98346 -4.6479113 9.2696262 -384.55004 0 1105400 -384.55005 -384.55005 -0.75116649 -0.60878649 -0.16482924 -1.4798837 -384.55005 0 1105500 -384.55005 -384.55005 0.036901994 0.057210554 0.047338165 0.0061572636 -384.55005 0 1105600 -384.55005 -384.55005 -3.9926543e-05 0.00057810022 -0.00048337833 -0.00021450152 -384.55005 0 1105700 -384.55005 -384.55005 2.0276427e-05 -4.2938224e-05 5.9615019e-05 4.4152485e-05 -384.55005 0 1105800 -384.55005 -384.55005 -1.0809663e-08 4.3060807e-07 7.1054365e-07 -1.1735807e-06 -384.55005 0 1105900 -384.55005 -384.55005 -7.8310267e-09 -1.7099317e-08 1.9844396e-08 -2.6238159e-08 -384.55005 0 1105937 -384.55005 -384.55005 2.898632e-09 1.7992697e-09 2.3217062e-09 4.57492e-09 -384.55005 0 Loop time of 1.18433 on 1 procs for 771 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.547736502 -384.55004517 -384.55004517 Force two-norm initial, final = 0.51315 7.02297e-12 Force max component initial, final = 0.491091 5.51232e-12 Final line search alpha, max atom move = 1 5.51232e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93715 | 0.93715 | 0.93715 | 0.0 | 79.13 Neigh | 0.077693 | 0.077693 | 0.077693 | 0.0 | 6.56 Comm | 0.023459 | 0.023459 | 0.023459 | 0.0 | 1.98 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.07 Other | | 0.1451 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105937 -384.59499 -384.59499 -151.89163 39.360476 -57.391117 -437.64424 -384.59499 0 1106000 -384.59761 -384.59761 -1.5678654 -7.0095152 -5.9245992 8.2305183 -384.59761 0 1106100 -384.5977 -384.5977 -0.012695979 -0.13780332 0.067381515 0.032333864 -384.5977 0 1106200 -384.5977 -384.5977 0.09724844 0.31199372 0.15989134 -0.18013974 -384.5977 0 1106300 -384.5977 -384.5977 -0.031041821 -0.07161226 -0.0045085031 -0.017004702 -384.5977 0 1106400 -384.5977 -384.5977 -0.0016113117 -0.0040291775 -0.0019780836 0.0011733261 -384.5977 0 1106500 -384.5977 -384.5977 -5.1169901e-06 -2.902502e-05 -2.0796727e-05 3.4470778e-05 -384.5977 0 1106600 -384.5977 -384.5977 8.7998863e-07 6.6045603e-07 1.0737473e-06 9.0576259e-07 -384.5977 0 1106700 -384.5977 -384.5977 -1.9398355e-08 -6.9668505e-08 -1.3954529e-08 2.542797e-08 -384.5977 0 1106800 -384.5977 -384.5977 1.6555773e-08 1.4999493e-08 4.2684201e-08 -8.0163743e-09 -384.5977 0 1106900 -384.5977 -384.5977 6.180902e-09 1.0155314e-09 1.0603085e-09 1.6466866e-08 -384.5977 0 1106902 -384.5977 -384.5977 1.3046929e-09 1.2804212e-09 4.780568e-09 -2.1469105e-09 -384.5977 0 Loop time of 1.19579 on 1 procs for 965 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.594992324 -384.597696399 -384.597696399 Force two-norm initial, final = 0.550659 1.11454e-11 Force max component initial, final = 0.527105 5.75645e-12 Final line search alpha, max atom move = 1 5.75645e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0391 | 1.0391 | 1.0391 | 0.0 | 86.90 Neigh | 0.030724 | 0.030724 | 0.030724 | 0.0 | 2.57 Comm | 0.026494 | 0.026494 | 0.026494 | 0.0 | 2.22 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.08 Other | | 0.09837 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106902 -384.64455 -384.64455 -155.23987 35.854667 -54.928839 -446.64543 -384.64455 0 1107000 -384.64741 -384.64741 -4.4571029 -1.1796249 -3.5316362 -8.6600477 -384.64741 0 1107100 -384.64741 -384.64741 0.18252445 -2.0567079 1.2472912 1.35699 -384.64741 0 1107200 -384.64741 -384.64741 0.077844854 0.043945114 0.093015961 0.096573486 -384.64741 0 1107300 -384.64741 -384.64741 -0.038094739 -0.02044618 -0.034312447 -0.05952559 -384.64741 0 1107400 -384.64741 -384.64741 3.717466e-07 -1.9173478e-06 8.8009732e-07 2.1524903e-06 -384.64741 0 1107459 -384.64741 -384.64741 -2.888979e-07 -3.7870631e-07 -3.0405877e-07 -1.8392863e-07 -384.64741 0 Loop time of 0.800859 on 1 procs for 557 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.644550027 -384.647410043 -384.647410043 Force two-norm initial, final = 0.561297 7.05413e-10 Force max component initial, final = 0.537796 4.55762e-10 Final line search alpha, max atom move = 1 4.55762e-10 Iterations, force evaluations = 557 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66409 | 0.66409 | 0.66409 | 0.0 | 82.92 Neigh | 0.021876 | 0.021876 | 0.021876 | 0.0 | 2.73 Comm | 0.023602 | 0.023602 | 0.023602 | 0.0 | 2.95 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.07 Other | | 0.09062 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107459 -384.69345 -384.69345 -149.69793 26.67753 -47.227321 -428.54399 -384.69345 0 1107500 -384.69601 -384.69601 3.8037836 9.2842357 2.4843384 -0.35722341 -384.69601 0 1107600 -384.69612 -384.69612 -0.052697501 0.53414367 -0.56674085 -0.12549532 -384.69612 0 1107700 -384.69612 -384.69612 0.17442996 0.16382056 0.17178216 0.18768717 -384.69612 0 1107800 -384.69612 -384.69612 -0.00044788493 -0.0020586212 -0.0044102755 0.0051252419 -384.69612 0 1107900 -384.69612 -384.69612 0.00059778721 0.00020566264 0.00039188841 0.0011958106 -384.69612 0 1108000 -384.69612 -384.69612 3.3326047e-06 -6.8808919e-05 2.2979763e-05 5.582697e-05 -384.69612 0 1108100 -384.69612 -384.69612 2.5231532e-08 -7.8530075e-07 6.2212628e-07 2.3886907e-07 -384.69612 0 1108163 -384.69612 -384.69612 1.5879873e-08 1.8556748e-08 2.2986612e-07 -2.0078325e-07 -384.69612 0 Loop time of 1.26489 on 1 procs for 704 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.693450872 -384.696119226 -384.696119226 Force two-norm initial, final = 0.537476 3.73352e-10 Force max component initial, final = 0.515859 2.76641e-10 Final line search alpha, max atom move = 1 2.76641e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0507 | 1.0507 | 1.0507 | 0.0 | 83.07 Neigh | 0.086969 | 0.086969 | 0.086969 | 0.0 | 6.88 Comm | 0.035775 | 0.035775 | 0.035775 | 0.0 | 2.83 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.06 Other | | 0.09053 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108163 -384.73752 -384.73752 -132.19381 14.197236 -33.009161 -377.76951 -384.73752 0 1108200 -384.7395 -384.7395 -6.6902893 4.4279205 -1.9853261 -22.513462 -384.7395 0 1108300 -384.73961 -384.73961 0.21376925 1.5239766 -2.5610068 1.678338 -384.73961 0 1108400 -384.73961 -384.73961 -1.3510842 -1.978011 -1.7415616 -0.33367985 -384.73961 0 1108500 -384.73961 -384.73961 0.072516295 0.23846461 0.23426054 -0.25517627 -384.73961 0 1108600 -384.73961 -384.73961 0.033911543 0.030641952 0.048925211 0.022167466 -384.73961 0 1108700 -384.73961 -384.73961 0.0087880124 0.014863031 -0.0019415387 0.013442545 -384.73961 0 1108800 -384.73961 -384.73961 0.0055836245 -0.015699793 0.016452736 0.015997931 -384.73961 0 1108900 -384.73961 -384.73961 -0.0004788927 0.00055706607 -0.001681847 -0.0003118972 -384.73961 0 1109000 -384.73961 -384.73961 6.3530325e-06 5.9733277e-06 6.9494554e-06 6.1363144e-06 -384.73961 0 1109100 -384.73961 -384.73961 -3.3845773e-10 -7.5956294e-09 1.6453175e-09 4.9349388e-09 -384.73961 0 1109121 -384.73961 -384.73961 6.6651882e-09 5.1796703e-09 1.025772e-09 1.3790122e-08 -384.73961 0 Loop time of 1.41502 on 1 procs for 958 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.73751546 -384.739610795 -384.739610795 Force two-norm initial, final = 0.472568 1.82764e-11 Force max component initial, final = 0.454624 1.65988e-11 Final line search alpha, max atom move = 1 1.65988e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2403 | 1.2403 | 1.2403 | 0.0 | 87.65 Neigh | 0.037685 | 0.037685 | 0.037685 | 0.0 | 2.66 Comm | 0.04542 | 0.04542 | 0.04542 | 0.0 | 3.21 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.07 Other | | 0.09036 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109121 -384.77263 -384.77263 -104.27127 -5.2594138 -12.441926 -295.11248 -384.77263 0 1109200 -384.77389 -384.77389 -19.686466 -23.468926 -18.23072 -17.359752 -384.77389 0 1109300 -384.7739 -384.7739 -0.021649113 0.095607402 -0.053905813 -0.10664893 -384.7739 0 1109400 -384.7739 -384.7739 -0.31113011 0.29058375 -1.015639 -0.20833508 -384.7739 0 1109500 -384.7739 -384.7739 0.0098958354 0.012320433 0.0090426165 0.0083244571 -384.7739 0 1109600 -384.7739 -384.7739 -4.3705044e-05 -4.6377783e-05 -0.00015152887 6.6791517e-05 -384.7739 0 1109700 -384.7739 -384.7739 -9.1841496e-05 -4.6476774e-05 -0.00022271767 -6.3300399e-06 -384.7739 0 1109800 -384.7739 -384.7739 -1.8207834e-07 1.4221375e-06 -3.4327178e-07 -1.6251007e-06 -384.7739 0 1109900 -384.7739 -384.7739 6.8068958e-08 8.8813228e-08 6.6942554e-08 4.8451091e-08 -384.7739 0 1110000 -384.7739 -384.7739 2.0371602e-09 -2.1723602e-09 2.0368705e-09 6.2469704e-09 -384.7739 0 1110033 -384.7739 -384.7739 3.2941334e-09 7.3030992e-10 -3.1063603e-09 1.2258451e-08 -384.7739 0 Loop time of 1.22267 on 1 procs for 912 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.772625085 -384.773904073 -384.773904073 Force two-norm initial, final = 0.368122 1.53155e-11 Force max component initial, final = 0.355075 1.47515e-11 Final line search alpha, max atom move = 1 1.47515e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0284 | 1.0284 | 1.0284 | 0.0 | 84.11 Neigh | 0.038362 | 0.038362 | 0.038362 | 0.0 | 3.14 Comm | 0.041687 | 0.041687 | 0.041687 | 0.0 | 3.41 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.08 Other | | 0.1131 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110033 -384.79428 -384.79428 -63.999107 -24.891886 13.208032 -180.31347 -384.79428 0 1110100 -384.79476 -384.79476 -6.5358559 -18.005846 3.0131172 -4.6148388 -384.79476 0 1110200 -384.79476 -384.79476 -0.35218435 -0.26038836 -0.68401231 -0.11215237 -384.79476 0 1110300 -384.79476 -384.79476 -0.13308963 -0.090200453 -0.12285885 -0.1862096 -384.79476 0 1110400 -384.79476 -384.79476 0.11406383 0.012272163 0.17697765 0.15294168 -384.79476 0 1110498 -384.79476 -384.79476 0.016661378 0.013300663 0.019924937 0.016758532 -384.79476 0 Loop time of 0.600046 on 1 procs for 465 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.794276888 -384.794764505 -384.794764505 Force two-norm initial, final = 0.227519 4.79717e-05 Force max component initial, final = 0.216916 2.3966e-05 Final line search alpha, max atom move = 1 2.3966e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52342 | 0.52342 | 0.52342 | 0.0 | 87.23 Neigh | 0.014874 | 0.014874 | 0.014874 | 0.0 | 2.48 Comm | 0.014844 | 0.014844 | 0.014844 | 0.0 | 2.47 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.09 Other | | 0.04632 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110498 -384.80022 -384.80022 -18.011328 -49.380725 41.18961 -45.84287 -384.80022 0 1110500 -384.80023 -384.80023 -6.2342895 -8.876103 -10.257985 0.43121961 -384.80023 0 1110600 -384.80028 -384.80028 0.13730586 0.044330437 -0.57477736 0.94236451 -384.80028 0 1110700 -384.80028 -384.80028 0.19137744 -0.1798646 0.12675353 0.6272434 -384.80028 0 1110800 -384.80028 -384.80028 -0.020260283 0.077436438 0.027220167 -0.16543745 -384.80028 0 1110900 -384.80028 -384.80028 0.00030081704 -0.0026062204 -0.0035334 0.0070420715 -384.80028 0 1111000 -384.80028 -384.80028 0.00047425743 0.00043692164 0.00047059261 0.00051525804 -384.80028 0 1111100 -384.80028 -384.80028 -6.2872618e-07 1.9669338e-06 3.2010092e-06 -7.0541215e-06 -384.80028 0 1111200 -384.80028 -384.80028 3.4912865e-10 -1.9016328e-10 -4.860119e-09 6.0976682e-09 -384.80028 0 1111258 -384.80028 -384.80028 3.4652353e-09 1.6565593e-09 3.603156e-09 5.1359905e-09 -384.80028 0 Loop time of 1.12364 on 1 procs for 760 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.800219748 -384.800275891 -384.800275891 Force two-norm initial, final = 0.0970421 1.03692e-11 Force max component initial, final = 0.0593989 6.17809e-12 Final line search alpha, max atom move = 1 6.17809e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98746 | 0.98746 | 0.98746 | 0.0 | 87.88 Neigh | 0.013604 | 0.013604 | 0.013604 | 0.0 | 1.21 Comm | 0.021688 | 0.021688 | 0.021688 | 0.0 | 1.93 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.07 Other | | 0.09999 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1111258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111258 -384.79049 -384.79049 28.52957 -68.094545 67.742943 85.940311 -384.79049 0 1111300 -384.79062 -384.79062 -2.7804836 -1.8674265 -3.6275524 -2.846472 -384.79062 0 1111400 -384.79063 -384.79063 -0.056579217 -0.046862283 0.36190911 -0.48478448 -384.79063 0 1111500 -384.79063 -384.79063 -0.0018897162 0.096135696 0.01350271 -0.11530755 -384.79063 0 1111600 -384.79063 -384.79063 0.00042333646 0.00073241088 0.00032309211 0.00021450639 -384.79063 0 1111635 -384.79063 -384.79063 0.0010938472 0.00058630337 0.0015805328 0.0011147053 -384.79063 0 Loop time of 0.369793 on 1 procs for 377 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790494245 -384.79062973 -384.79062973 Force two-norm initial, final = 0.158098 2.47118e-06 Force max component initial, final = 0.103373 1.90099e-06 Final line search alpha, max atom move = 1 1.90099e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31707 | 0.31707 | 0.31707 | 0.0 | 85.74 Neigh | 0.011757 | 0.011757 | 0.011757 | 0.0 | 3.18 Comm | 0.01028 | 0.01028 | 0.01028 | 0.0 | 2.78 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.09 Other | | 0.03023 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111635 -384.7682 -384.7682 67.161962 -86.801215 86.310355 201.97675 -384.7682 0 1111700 -384.76878 -384.76878 2.2215792 2.3757637 1.8074183 2.4815555 -384.76878 0 1111800 -384.76879 -384.76879 0.13565718 -0.029811868 0.12901199 0.30777142 -384.76879 0 1111900 -384.76879 -384.76879 -0.03219256 -0.16045482 0.10409405 -0.040216905 -384.76879 0 1112000 -384.76879 -384.76879 0.0021348056 0.010243944 0.0074385917 -0.011278119 -384.76879 0 1112100 -384.76879 -384.76879 0.0005270097 0.00049036915 -0.0057253337 0.0068159936 -384.76879 0 1112200 -384.76879 -384.76879 9.4517012e-05 0.00010198115 8.3415949e-05 9.8153937e-05 -384.76879 0 1112257 -384.76879 -384.76879 -1.4262226e-06 -1.5885936e-06 -1.3122699e-06 -1.3778042e-06 -384.76879 0 Loop time of 0.614086 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 = -384.768197197 -384.768793201 -384.768793201 Force two-norm initial, final = 0.291898 3.05775e-09 Force max component initial, final = 0.242957 1.91156e-09 Final line search alpha, max atom move = 1 1.91156e-09 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52729 | 0.52729 | 0.52729 | 0.0 | 85.87 Neigh | 0.018153 | 0.018153 | 0.018153 | 0.0 | 2.96 Comm | 0.017213 | 0.017213 | 0.017213 | 0.0 | 2.80 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.09 Other | | 0.05076 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112257 -384.7363 -384.7363 99.901251 -89.113283 100.61488 288.20215 -384.7363 0 1112300 -384.7374 -384.7374 -14.133597 -8.7828246 -35.718316 2.1003504 -384.7374 0 1112400 -384.73745 -384.73745 0.61461932 -0.043457878 0.43139203 1.4559238 -384.73745 0 1112500 -384.73745 -384.73745 -0.23196528 -0.53710918 0.066597051 -0.2253837 -384.73745 0 1112600 -384.73745 -384.73745 -0.066226245 -0.038806268 -0.055100999 -0.10477147 -384.73745 0 1112700 -384.73745 -384.73745 -0.012911852 -0.0078234585 0.032016729 -0.062928828 -384.73745 0 1112743 -384.73745 -384.73745 0.033123074 0.027752332 0.009701535 0.061915354 -384.73745 0 Loop time of 0.805589 on 1 procs for 486 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.736304792 -384.737445919 -384.737445919 Force two-norm initial, final = 0.393929 8.50998e-05 Force max component initial, final = 0.346711 7.44742e-05 Final line search alpha, max atom move = 1 7.44742e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68277 | 0.68277 | 0.68277 | 0.0 | 84.75 Neigh | 0.031618 | 0.031618 | 0.031618 | 0.0 | 3.92 Comm | 0.01454 | 0.01454 | 0.01454 | 0.0 | 1.80 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.06 Other | | 0.07605 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112743 -384.70045 -384.70045 115.33528 -90.474608 103.55257 332.92787 -384.70045 0 1112800 -384.7019 -384.7019 13.996222 27.119838 2.5589874 12.30984 -384.7019 0 1112900 -384.70194 -384.70194 3.5750814 4.6833334 2.2130184 3.8288925 -384.70194 0 1113000 -384.70194 -384.70194 0.0062462786 0.060699176 -0.051181294 0.009220954 -384.70194 0 1113100 -384.70194 -384.70194 0.0027870269 -0.0089433447 0.015483655 0.0018207701 -384.70194 0 1113200 -384.70194 -384.70194 -8.6842242e-05 0.00095844632 -0.00083162647 -0.00038734657 -384.70194 0 1113300 -384.70194 -384.70194 -1.109302e-05 -0.00011147733 1.4872239e-05 6.3326025e-05 -384.70194 0 1113400 -384.70194 -384.70194 3.0008093e-07 3.8816092e-07 3.51738e-07 1.6034385e-07 -384.70194 0 1113430 -384.70194 -384.70194 4.2896237e-08 3.5961556e-08 4.4409517e-08 4.8317637e-08 -384.70194 0 Loop time of 0.699251 on 1 procs for 687 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.700446465 -384.701937144 -384.701937144 Force two-norm initial, final = 0.446672 1.25302e-10 Force max component initial, final = 0.400575 5.81263e-11 Final line search alpha, max atom move = 1 5.81263e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58373 | 0.58373 | 0.58373 | 0.0 | 83.48 Neigh | 0.038248 | 0.038248 | 0.038248 | 0.0 | 5.47 Comm | 0.020146 | 0.020146 | 0.020146 | 0.0 | 2.88 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.10 Other | | 0.05628 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113430 -384.66414 -384.66414 119.87551 -85.013543 100.06655 344.57354 -384.66414 0 1113500 -384.66567 -384.66567 -6.8654065 -4.8813405 -3.7629138 -11.951965 -384.66567 0 1113600 -384.6657 -384.6657 -0.58051826 0.63086667 -1.1070991 -1.2653223 -384.6657 0 1113700 -384.66571 -384.66571 -0.57150449 -1.2803717 -0.14179629 -0.29234543 -384.66571 0 1113800 -384.66571 -384.66571 -0.026123543 0.046632915 -0.059243699 -0.065759845 -384.66571 0 1113900 -384.66571 -384.66571 -0.0087688053 -0.0050591451 -0.01615911 -0.0050881613 -384.66571 0 1114000 -384.66571 -384.66571 -0.00018267381 0.0001272281 -0.00053550008 -0.00013974946 -384.66571 0 1114004 -384.66571 -384.66571 -0.0010278982 -0.0023485074 -0.0034913739 0.0027561866 -384.66571 0 Loop time of 0.826958 on 1 procs for 574 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.664138809 -384.66570561 -384.66570561 Force two-norm initial, final = 0.457387 6.62975e-06 Force max component initial, final = 0.41466 4.20193e-06 Final line search alpha, max atom move = 1 4.20193e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71286 | 0.71286 | 0.71286 | 0.0 | 86.20 Neigh | 0.034323 | 0.034323 | 0.034323 | 0.0 | 4.15 Comm | 0.032357 | 0.032357 | 0.032357 | 0.0 | 3.91 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.07 Other | | 0.04675 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114004 -384.63034 -384.63034 114.13499 -75.173267 90.69445 326.8838 -384.63034 0 1114100 -384.63173 -384.63173 2.4571367 2.7500445 9.2952995 -4.6739339 -384.63173 0 1114200 -384.63174 -384.63174 -0.50068249 -0.93100122 -0.26278087 -0.30826538 -384.63174 0 1114300 -384.63174 -384.63174 -0.022459835 -0.12728524 -0.0059438369 0.065849576 -384.63174 0 1114400 -384.63174 -384.63174 0.11289975 0.10567749 0.15363519 0.079386576 -384.63174 0 1114500 -384.63174 -384.63174 -0.0040697739 -0.002547399 -0.0045414631 -0.0051204596 -384.63174 0 1114600 -384.63174 -384.63174 7.0106352e-06 2.9291743e-06 5.7284222e-06 1.2374309e-05 -384.63174 0 1114700 -384.63174 -384.63174 -9.1125913e-08 -1.6276091e-07 1.4588622e-07 -2.5650305e-07 -384.63174 0 1114760 -384.63174 -384.63174 2.7078774e-08 3.2428857e-08 4.2551753e-08 6.2557129e-09 -384.63174 0 Loop time of 1.08586 on 1 procs for 756 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.630343804 -384.631737515 -384.631737515 Force two-norm initial, final = 0.431018 6.70594e-11 Force max component initial, final = 0.393445 5.12221e-11 Final line search alpha, max atom move = 1 5.12221e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92933 | 0.92933 | 0.92933 | 0.0 | 85.58 Neigh | 0.025579 | 0.025579 | 0.025579 | 0.0 | 2.36 Comm | 0.045429 | 0.045429 | 0.045429 | 0.0 | 4.18 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.07 Other | | 0.08465 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114760 -384.6011 -384.6011 100.54368 -62.529134 77.182307 286.97786 -384.6011 0 1114800 -384.60213 -384.60213 0.67630683 3.1179608 3.7833564 -4.8723967 -384.60213 0 1114900 -384.60217 -384.60217 -1.2101822 -2.1885471 1.1548699 -2.5968694 -384.60217 0 1115000 -384.60217 -384.60217 -1.4587419 -0.80582993 -1.3864597 -2.1839362 -384.60217 0 1115100 -384.60217 -384.60217 -0.29592274 0.023817017 -0.53759166 -0.37399356 -384.60217 0 1115200 -384.60217 -384.60217 0.041909733 -0.046327888 0.11181704 0.060240042 -384.60217 0 1115300 -384.60217 -384.60217 2.635505e-05 0.00014520804 0.00016385028 -0.00022999316 -384.60217 0 1115400 -384.60217 -384.60217 1.0772118e-06 3.9184276e-06 -2.2185493e-07 -4.6493726e-07 -384.60217 0 1115500 -384.60217 -384.60217 2.1766515e-06 2.3210744e-06 1.6609496e-06 2.5479304e-06 -384.60217 0 1115600 -384.60217 -384.60217 -4.1172215e-08 -5.2993385e-08 -2.8052069e-08 -4.2471192e-08 -384.60217 0 1115611 -384.60217 -384.60217 -6.8025617e-10 -9.9147074e-10 -3.2034518e-09 2.154154e-09 -384.60217 0 Loop time of 1.06937 on 1 procs for 851 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.601101434 -384.602170145 -384.602170145 Force two-norm initial, final = 0.376709 5.82918e-12 Force max component initial, final = 0.345477 3.8569e-12 Final line search alpha, max atom move = 1 3.8569e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92906 | 0.92906 | 0.92906 | 0.0 | 86.88 Neigh | 0.018752 | 0.018752 | 0.018752 | 0.0 | 1.75 Comm | 0.030221 | 0.030221 | 0.030221 | 0.0 | 2.83 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.07 Other | | 0.09036 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115611 -384.57773 -384.57773 81.426041 -48.343277 61.002656 231.61874 -384.57773 0 1115700 -384.57842 -384.57842 -3.538963 -9.3285366 -3.7724687 2.4841162 -384.57842 0 1115800 -384.57842 -384.57842 0.93697728 1.1030565 0.49326907 1.2146063 -384.57842 0 1115900 -384.57842 -384.57842 0.03002388 0.061814931 -0.066703445 0.094960156 -384.57842 0 1116000 -384.57842 -384.57842 -7.1477578e-05 -0.00014569139 0.00081976358 -0.00088850492 -384.57842 0 1116100 -384.57842 -384.57842 -6.4500847e-05 0.00023881973 -6.9580493e-05 -0.00036274177 -384.57842 0 1116200 -384.57842 -384.57842 -2.4095676e-06 -1.8421367e-06 -3.0949134e-06 -2.2916528e-06 -384.57842 0 1116300 -384.57842 -384.57842 2.1404066e-07 2.0111198e-07 2.299154e-07 2.1109459e-07 -384.57842 0 1116351 -384.57842 -384.57842 1.1413436e-07 1.3574569e-07 8.9064676e-08 1.175927e-07 -384.57842 0 Loop time of 0.927873 on 1 procs for 740 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.577727441 -384.578424541 -384.578424541 Force two-norm initial, final = 0.303108 2.41614e-10 Force max component initial, final = 0.278879 1.63485e-10 Final line search alpha, max atom move = 1 1.63485e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80035 | 0.80035 | 0.80035 | 0.0 | 86.26 Neigh | 0.034467 | 0.034467 | 0.034467 | 0.0 | 3.71 Comm | 0.020858 | 0.020858 | 0.020858 | 0.0 | 2.25 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.08 Other | | 0.07132 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116351 -384.56069 -384.56069 60.05307 -32.061939 43.714287 168.50686 -384.56069 0 1116400 -384.56105 -384.56105 -1.5255122 -2.0839037 1.4731444 -3.9657773 -384.56105 0 1116500 -384.56106 -384.56106 0.20327795 0.047946222 0.11132404 0.45056359 -384.56106 0 1116600 -384.56106 -384.56106 0.10080279 0.15713173 0.080497772 0.064778871 -384.56106 0 1116700 -384.56106 -384.56106 0.016808092 0.047353836 -0.0040869037 0.0071573434 -384.56106 0 1116754 -384.56106 -384.56106 0.024876162 0.040385467 0.020523079 0.013719938 -384.56106 0 Loop time of 0.505925 on 1 procs for 403 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.560692147 -384.561059812 -384.561059812 Force two-norm initial, final = 0.219524 5.71466e-05 Force max component initial, final = 0.202917 4.86412e-05 Final line search alpha, max atom move = 1 4.86412e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4395 | 0.4395 | 0.4395 | 0.0 | 86.87 Neigh | 0.020177 | 0.020177 | 0.020177 | 0.0 | 3.99 Comm | 0.011409 | 0.011409 | 0.011409 | 0.0 | 2.26 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.08 Other | | 0.03435 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116754 -384.55082 -384.55082 35.160775 -17.168593 25.204495 97.446424 -384.55082 0 1116800 -384.55094 -384.55094 2.370379 9.6467607 -6.4850849 3.9494612 -384.55094 0 1116900 -384.55095 -384.55095 -0.056884192 -0.028516861 0.06169894 -0.20383466 -384.55095 0 1117000 -384.55095 -384.55095 0.0027537664 0.042822198 0.049849516 -0.084410415 -384.55095 0 1117100 -384.55095 -384.55095 0.093859802 0.33043742 0.039565602 -0.088423615 -384.55095 0 1117200 -384.55095 -384.55095 0.026354272 0.18803684 -0.043604561 -0.065369468 -384.55095 0 1117300 -384.55095 -384.55095 0.068740087 0.040906156 0.082199641 0.083114464 -384.55095 0 1117400 -384.55095 -384.55095 0.061612137 0.041619598 0.071873783 0.071343031 -384.55095 0 1117404 -384.55095 -384.55095 0.0099241256 0.050341916 -0.047231726 0.026662186 -384.55095 0 Loop time of 0.729242 on 1 procs for 650 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.550819936 -384.550947519 -384.550947519 Force two-norm initial, final = 0.126726 9.47072e-05 Force max component initial, final = 0.117358 6.06346e-05 Final line search alpha, max atom move = 1 6.06346e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63976 | 0.63976 | 0.63976 | 0.0 | 87.73 Neigh | 0.012238 | 0.012238 | 0.012238 | 0.0 | 1.68 Comm | 0.023563 | 0.023563 | 0.023563 | 0.0 | 3.23 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.08 Other | | 0.05294 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1117404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117404 -384.54851 -384.54851 8.5920547 -2.9516692 6.4974815 22.230352 -384.54851 0 1117500 -384.54852 -384.54852 -0.28691216 -0.89740342 0.10507212 -0.06840517 -384.54852 0 1117600 -384.54852 -384.54852 -0.084509021 -0.32948486 -0.07041337 0.14637117 -384.54852 0 1117633 -384.54852 -384.54852 0.028058319 0.084481102 0.021737374 -0.022043519 -384.54852 0 Loop time of 0.264258 on 1 procs for 229 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.548508297 -384.548520699 -384.548520699 Force two-norm initial, final = 0.0297156 0.000124 Force max component initial, final = 0.0267744 0.000101752 Final line search alpha, max atom move = 1 0.000101752 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23382 | 0.23382 | 0.23382 | 0.0 | 88.48 Neigh | 0.0042901 | 0.0042901 | 0.0042901 | 0.0 | 1.62 Comm | 0.0063081 | 0.0063081 | 0.0063081 | 0.0 | 2.39 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.08 Other | | 0.01959 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117633 -384.55397 -384.55397 -18.548321 8.8684165 -13.458567 -51.054814 -384.55397 0 1117700 -384.554 -384.554 -1.0441134 -0.79959613 0.86112619 -3.1938702 -384.554 0 1117800 -384.55401 -384.55401 -0.12818876 -0.76302398 -0.74303174 1.1214894 -384.55401 0 1117900 -384.55401 -384.55401 0.11982886 0.44728331 0.022755678 -0.1105524 -384.55401 0 1118000 -384.55401 -384.55401 -0.019744106 0.081330552 -0.049839824 -0.090723047 -384.55401 0 1118100 -384.55401 -384.55401 -4.2472922e-05 -0.0018331572 0.0006794479 0.0010262905 -384.55401 0 1118200 -384.55401 -384.55401 -0.0013307934 -0.001012696 -0.00099812452 -0.0019815598 -384.55401 0 1118300 -384.55401 -384.55401 -5.00375e-06 0.00011434455 -6.1373126e-06 -0.00012321848 -384.55401 0 1118400 -384.55401 -384.55401 -6.942073e-08 -7.2721176e-08 -6.7096138e-08 -6.8444876e-08 -384.55401 0 1118472 -384.55401 -384.55401 -1.6690692e-07 -1.292273e-07 -2.1226996e-07 -1.5922351e-07 -384.55401 0 Loop time of 0.897348 on 1 procs for 839 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.553967139 -384.554006485 -384.554006485 Force two-norm initial, final = 0.0666455 3.56344e-10 Force max component initial, final = 0.0614916 2.55656e-10 Final line search alpha, max atom move = 1 2.55656e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7817 | 0.7817 | 0.7817 | 0.0 | 87.11 Neigh | 0.0060449 | 0.0060449 | 0.0060449 | 0.0 | 0.67 Comm | 0.040604 | 0.040604 | 0.040604 | 0.0 | 4.52 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.08 Other | | 0.06812 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118472 -384.56651 -384.56651 -42.482146 23.937726 -30.799157 -120.58501 -384.56651 0 1118500 -384.56668 -384.56668 5.5328338 -1.9153712 3.4869965 15.026876 -384.56668 0 1118600 -384.56671 -384.56671 0.95733235 0.83677958 0.71647119 1.3187463 -384.56671 0 1118700 -384.56671 -384.56671 0.30576687 0.3999686 0.2719187 0.2454133 -384.56671 0 1118800 -384.56671 -384.56671 0.0038067867 0.015239052 -0.01441938 0.010600688 -384.56671 0 1118900 -384.56671 -384.56671 0.00010838246 -0.0005003443 0.00055265725 0.00027283442 -384.56671 0 1119000 -384.56671 -384.56671 4.7002679e-07 -8.7778254e-06 -3.7867833e-06 1.3974689e-05 -384.56671 0 1119100 -384.56671 -384.56671 1.1282734e-07 -1.7895664e-06 7.8615372e-07 1.3418947e-06 -384.56671 0 1119157 -384.56671 -384.56671 1.9279844e-09 -4.9534195e-09 1.2892465e-09 9.4481262e-09 -384.56671 0 Loop time of 0.776093 on 1 procs for 685 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.566508112 -384.566707507 -384.566707507 Force two-norm initial, final = 0.15723 1.52471e-11 Force max component initial, final = 0.145231 1.13796e-11 Final line search alpha, max atom move = 1 1.13796e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67639 | 0.67639 | 0.67639 | 0.0 | 87.15 Neigh | 0.022315 | 0.022315 | 0.022315 | 0.0 | 2.88 Comm | 0.019266 | 0.019266 | 0.019266 | 0.0 | 2.48 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.08 Other | | 0.05733 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119157 -384.58598 -384.58598 -65.169445 37.493934 -47.828475 -185.17379 -384.58598 0 1119200 -384.58641 -384.58641 -2.9301194 -1.7494549 -9.6883819 2.6474785 -384.58641 0 1119300 -384.58645 -384.58645 0.39710658 -0.21361705 0.70173859 0.7031982 -384.58645 0 1119400 -384.58645 -384.58645 0.43393379 -0.14860606 1.1143357 0.33607174 -384.58645 0 1119500 -384.58645 -384.58645 0.48853937 0.27909194 1.3349214 -0.14839522 -384.58645 0 1119600 -384.58645 -384.58645 -0.16414789 -0.25398053 -0.13834535 -0.10011779 -384.58645 0 1119700 -384.58645 -384.58645 -0.01076355 0.0012689943 -0.027697603 -0.0058620423 -384.58645 0 1119800 -384.58645 -384.58645 -0.0011198803 -0.0046000099 0.002795378 -0.0015550092 -384.58645 0 1119900 -384.58645 -384.58645 -9.8329824e-06 -1.7272252e-05 -1.6351852e-05 4.1251577e-06 -384.58645 0 1120000 -384.58645 -384.58645 2.4333449e-08 5.4299626e-08 -3.520306e-08 5.3903783e-08 -384.58645 0 1120025 -384.58645 -384.58645 -1.0585965e-08 -6.0979232e-09 -2.059654e-08 -5.0634319e-09 -384.58645 0 Loop time of 1.45482 on 1 procs for 868 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.585977936 -384.586447901 -384.586447901 Force two-norm initial, final = 0.2417 2.66295e-11 Force max component initial, final = 0.223003 2.48021e-11 Final line search alpha, max atom move = 1 2.48021e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2787 | 1.2787 | 1.2787 | 0.0 | 87.90 Neigh | 0.021496 | 0.021496 | 0.021496 | 0.0 | 1.48 Comm | 0.047003 | 0.047003 | 0.047003 | 0.0 | 3.23 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.06 Other | | 0.1065 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120025 -384.61146 -384.61146 -83.609844 52.227732 -63.518973 -239.53829 -384.61146 0 1120100 -384.61224 -384.61224 -1.9231471 -0.26667214 -1.3273675 -4.1754016 -384.61224 0 1120200 -384.61226 -384.61226 0.42691123 0.51373518 0.38169422 0.38530427 -384.61226 0 1120300 -384.61226 -384.61226 0.16351238 0.34113913 0.14520006 0.0041979564 -384.61226 0 1120400 -384.61226 -384.61226 -0.0019147917 0.014124783 0.026946029 -0.046815187 -384.61226 0 1120500 -384.61226 -384.61226 0.015195761 -0.0023485206 0.012883922 0.035051883 -384.61226 0 1120600 -384.61226 -384.61226 -0.041930005 -0.10089727 -0.040079744 0.015186994 -384.61226 0 1120700 -384.61226 -384.61226 1.9446238e-05 0.04964681 -0.02195113 -0.027637342 -384.61226 0 1120763 -384.61226 -384.61226 0.0071530667 -0.00062284348 0.01354812 0.0085339235 -384.61226 0 Loop time of 1.10468 on 1 procs for 738 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.611459023 -384.612260402 -384.612260402 Force two-norm initial, final = 0.314136 1.95632e-05 Force max component initial, final = 0.288441 1.63123e-05 Final line search alpha, max atom move = 1 1.63123e-05 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89042 | 0.89042 | 0.89042 | 0.0 | 80.60 Neigh | 0.10665 | 0.10665 | 0.10665 | 0.0 | 9.65 Comm | 0.021551 | 0.021551 | 0.021551 | 0.0 | 1.95 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.07 Other | | 0.08519 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120763 -384.64263 -384.64263 -100.58895 63.15732 -78.406158 -286.518 -384.64263 0 1120800 -384.64369 -384.64369 -24.925376 -18.280833 -8.8148626 -47.680433 -384.64369 0 1120900 -384.64378 -384.64378 -0.30590431 -0.43591165 -0.46738084 -0.014420447 -384.64378 0 1121000 -384.64379 -384.64379 -0.31626936 -0.35057703 -0.4616259 -0.13660516 -384.64379 0 1121100 -384.64379 -384.64379 -0.042207052 0.034705533 -0.049895064 -0.11143163 -384.64379 0 1121200 -384.64379 -384.64379 -0.018842759 -0.011648395 -0.024577383 -0.0203025 -384.64379 0 1121300 -384.64379 -384.64379 -0.0028299352 -0.0037298879 -0.0022877225 -0.0024721952 -384.64379 0 1121357 -384.64379 -384.64379 -0.0038993989 -0.0043224754 -0.004113174 -0.0032625474 -384.64379 0 Loop time of 0.954989 on 1 procs for 594 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.642631473 -384.643785647 -384.643785647 Force two-norm initial, final = 0.376569 9.04209e-06 Force max component initial, final = 0.344961 5.20235e-06 Final line search alpha, max atom move = 1 5.20235e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83467 | 0.83467 | 0.83467 | 0.0 | 87.40 Neigh | 0.02637 | 0.02637 | 0.02637 | 0.0 | 2.76 Comm | 0.018159 | 0.018159 | 0.018159 | 0.0 | 1.90 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.07 Other | | 0.075 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121357 -384.67796 -384.67796 -111.81794 71.089435 -89.23767 -317.30559 -384.67796 0 1121400 -384.67929 -384.67929 -6.4072998 -2.8145062 -13.035779 -3.3716145 -384.67929 0 1121500 -384.67938 -384.67938 14.650793 23.052507 13.002351 7.8975196 -384.67938 0 1121600 -384.67939 -384.67939 -0.13904256 -0.17787169 -0.27211268 0.032856691 -384.67939 0 1121700 -384.67939 -384.67939 -0.001083742 0.002698454 -0.0018429993 -0.0041066808 -384.67939 0 1121800 -384.67939 -384.67939 1.4353401e-05 3.1955658e-05 4.2294446e-05 -3.1189903e-05 -384.67939 0 1121900 -384.67939 -384.67939 4.7234316e-07 1.4884011e-07 4.712803e-08 1.2210613e-06 -384.67939 0 1122000 -384.67939 -384.67939 8.5256478e-08 9.6609457e-08 6.5862123e-08 9.3297854e-08 -384.67939 0 1122072 -384.67939 -384.67939 6.5114916e-09 7.2092273e-10 1.1502259e-08 7.3112932e-09 -384.67939 0 Loop time of 1.5091 on 1 procs for 715 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.677960831 -384.679386135 -384.679386135 Force two-norm initial, final = 0.418022 1.64688e-11 Force max component initial, final = 0.381962 1.38445e-11 Final line search alpha, max atom move = 1 1.38445e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2738 | 1.2738 | 1.2738 | 0.0 | 84.41 Neigh | 0.077845 | 0.077845 | 0.077845 | 0.0 | 5.16 Comm | 0.0408 | 0.0408 | 0.0408 | 0.0 | 2.70 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.05 Other | | 0.1158 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122072 -384.71437 -384.71437 -112.30014 79.286533 -94.73505 -321.4519 -384.71437 0 1122100 -384.71571 -384.71571 18.321841 -32.868686 96.779911 -8.9457012 -384.71571 0 1122200 -384.71586 -384.71586 11.278089 15.447885 5.7619235 12.624458 -384.71586 0 1122300 -384.71587 -384.71587 -0.054279382 0.026258189 -0.067920695 -0.12117564 -384.71587 0 1122400 -384.71587 -384.71587 -0.087680322 -0.11071686 -0.039924522 -0.11239958 -384.71587 0 1122500 -384.71587 -384.71587 -0.21870493 -0.31012603 -0.23203825 -0.1139505 -384.71587 0 1122600 -384.71587 -384.71587 -0.16122478 -0.22638336 -0.019805509 -0.23748548 -384.71587 0 1122700 -384.71587 -384.71587 -0.041680631 -0.11274238 0.066777952 -0.079077469 -384.71587 0 1122800 -384.71587 -384.71587 -0.015753531 -0.014482011 -0.016518005 -0.016260578 -384.71587 0 1122900 -384.71587 -384.71587 -8.6086462e-07 -2.3436807e-06 1.4665204e-05 -1.4904118e-05 -384.71587 0 1123000 -384.71587 -384.71587 -4.1489269e-07 -3.5897502e-06 -3.990106e-06 6.3351781e-06 -384.71587 0 1123100 -384.71587 -384.71587 -3.9114901e-08 -2.8434908e-07 3.1469832e-07 -1.4769395e-07 -384.71587 0 1123122 -384.71587 -384.71587 -2.0708449e-08 5.2490846e-09 -1.1064935e-08 -5.6309496e-08 -384.71587 0 Loop time of 1.46987 on 1 procs for 1050 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.714373746 -384.7158698 -384.7158698 Force two-norm initial, final = 0.426986 1.30706e-10 Force max component initial, final = 0.386881 6.77811e-11 Final line search alpha, max atom move = 1 6.77811e-11 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2456 | 1.2456 | 1.2456 | 0.0 | 84.74 Neigh | 0.075605 | 0.075605 | 0.075605 | 0.0 | 5.14 Comm | 0.032924 | 0.032924 | 0.032924 | 0.0 | 2.24 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.07 Other | | 0.1144 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123122 -384.7489 -384.7489 -104.13658 82.987952 -95.898514 -299.49918 -384.7489 0 1123200 -384.75021 -384.75021 4.3926009 -15.032461 10.741604 17.468659 -384.75021 0 1123300 -384.75022 -384.75022 -0.93367585 -0.76264636 -1.3291202 -0.70926102 -384.75022 0 1123400 -384.75022 -384.75022 -0.66892116 -0.57121118 -0.13151682 -1.3040355 -384.75022 0 1123500 -384.75022 -384.75022 0.067673599 0.15277518 0.19844289 -0.14819728 -384.75022 0 1123600 -384.75022 -384.75022 -0.0057714667 -0.036845192 -0.062560543 0.082091335 -384.75022 0 1123700 -384.75022 -384.75022 0.0020490717 -0.018042484 -0.002689797 0.026879496 -384.75022 0 1123800 -384.75022 -384.75022 0.0054015231 0.14850792 -0.074087188 -0.058216164 -384.75022 0 1123812 -384.75022 -384.75022 0.061978348 0.078612334 0.053539871 0.053782839 -384.75022 0 Loop time of 1.48954 on 1 procs for 690 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.748903441 -384.750224497 -384.750224497 Force two-norm initial, final = 0.403124 0.000147649 Force max component initial, final = 0.360393 9.45547e-05 Final line search alpha, max atom move = 1 9.45547e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2745 | 1.2745 | 1.2745 | 0.0 | 85.56 Neigh | 0.039954 | 0.039954 | 0.039954 | 0.0 | 2.68 Comm | 0.036996 | 0.036996 | 0.036996 | 0.0 | 2.48 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.016297 | 0.016297 | 0.016297 | 0.0 | 1.09 Other | | 0.1217 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123812 -384.77734 -384.77734 -83.683974 83.239958 -90.021808 -244.27007 -384.77734 0 1123900 -384.77822 -384.77822 -10.363288 -1.2002566 -24.259523 -5.6300856 -384.77822 0 1124000 -384.77824 -384.77824 -0.22530642 0.44447676 -1.0088317 -0.11156428 -384.77824 0 1124100 -384.77824 -384.77824 -0.76761941 -1.5932289 -0.3674312 -0.34219809 -384.77824 0 1124200 -384.77824 -384.77824 0.014921673 -0.0017468199 0.0072672127 0.039244627 -384.77824 0 1124300 -384.77824 -384.77824 -0.016855883 -0.02548761 -0.018575049 -0.00650499 -384.77824 0 1124400 -384.77824 -384.77824 -0.00099947876 0.00074171064 -0.0030784275 -0.00066171944 -384.77824 0 1124500 -384.77824 -384.77824 -0.0009972911 9.2150455e-05 -0.0038348374 0.00075081362 -384.77824 0 1124600 -384.77824 -384.77824 2.2677058e-07 -6.5822712e-06 8.3902869e-06 -1.127704e-06 -384.77824 0 1124700 -384.77824 -384.77824 -1.4512224e-09 -4.8784658e-09 9.7394983e-10 -4.4915132e-10 -384.77824 0 1124715 -384.77824 -384.77824 -5.2954621e-10 6.9385005e-10 -5.7061024e-09 3.4236137e-09 -384.77824 0 Loop time of 1.71277 on 1 procs for 903 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.777339653 -384.778237787 -384.778237787 Force two-norm initial, final = 0.338379 9.19143e-12 Force max component initial, final = 0.293886 6.86511e-12 Final line search alpha, max atom move = 1 6.86511e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4182 | 1.4182 | 1.4182 | 0.0 | 82.80 Neigh | 0.071901 | 0.071901 | 0.071901 | 0.0 | 4.20 Comm | 0.052145 | 0.052145 | 0.052145 | 0.0 | 3.04 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.06 Other | | 0.1694 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 65 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124715 -384.79552 -384.79552 -52.221636 74.933094 -76.744202 -154.8538 -384.79552 0 1124800 -384.79589 -384.79589 3.0588092 5.5932777 -2.2022673 5.7854172 -384.79589 0 1124900 -384.7959 -384.7959 1.1618492 1.1837322 1.2780819 1.0237334 -384.7959 0 1125000 -384.7959 -384.7959 -0.10384941 0.19116518 0.061696988 -0.56441039 -384.7959 0 1125100 -384.7959 -384.7959 -0.022502291 -0.26390498 0.15982855 0.036569556 -384.7959 0 1125200 -384.7959 -384.7959 -0.06459817 -0.070566687 -0.052712875 -0.070514948 -384.7959 0 1125300 -384.7959 -384.7959 -0.00033639222 0.0010381465 -0.0018529295 -0.00019439364 -384.7959 0 1125400 -384.7959 -384.7959 -0.00021674943 -0.00030552644 -0.0001710197 -0.00017370215 -384.7959 0 1125500 -384.7959 -384.7959 -8.3209182e-08 -1.5745824e-07 -2.1712312e-07 1.2495382e-07 -384.7959 0 1125566 -384.7959 -384.7959 -1.3081391e-09 -8.5532808e-09 -3.8828769e-10 5.0171512e-09 -384.7959 0 Loop time of 1.19662 on 1 procs for 851 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.795515965 -384.795896691 -384.795896691 Force two-norm initial, final = 0.232454 1.31333e-11 Force max component initial, final = 0.186284 1.02863e-11 Final line search alpha, max atom move = 1 1.02863e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.024 | 1.024 | 1.024 | 0.0 | 85.57 Neigh | 0.035323 | 0.035323 | 0.035323 | 0.0 | 2.95 Comm | 0.026512 | 0.026512 | 0.026512 | 0.0 | 2.22 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.08 Other | | 0.1097 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125566 -384.80023 -384.80023 -12.660856 56.682921 -56.698347 -37.967141 -384.80023 0 1125600 -384.80027 -384.80027 0.0038243909 0.40737442 -0.42235616 0.026454916 -384.80027 0 1125700 -384.80027 -384.80027 -0.85598775 -1.5086284 -0.37613899 -0.68319584 -384.80027 0 1125800 -384.80027 -384.80027 -0.4334746 -0.24128155 0.32119963 -1.3803419 -384.80027 0 1125900 -384.80027 -384.80027 -0.17359043 -0.13557187 -0.66283034 0.27763091 -384.80027 0 1126000 -384.80027 -384.80027 0.0013731328 0.04174027 0.12332909 -0.16094996 -384.80027 0 1126100 -384.80027 -384.80027 4.4051395e-05 0.0019807194 -0.0023828837 0.00053431853 -384.80027 0 1126173 -384.80027 -384.80027 -0.00056330172 -0.00023909112 -0.00078858189 -0.00066223215 -384.80027 0 Loop time of 1.09425 on 1 procs for 607 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.800227278 -384.800274484 -384.800274484 Force two-norm initial, final = 0.108071 1.82954e-06 Force max component initial, final = 0.0682008 9.48645e-07 Final line search alpha, max atom move = 1 9.48645e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8947 | 0.8947 | 0.8947 | 0.0 | 81.76 Neigh | 0.0041897 | 0.0041897 | 0.0041897 | 0.0 | 0.38 Comm | 0.084076 | 0.084076 | 0.084076 | 0.0 | 7.68 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.06 Other | | 0.1105 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126173 -384.78863 -384.78863 36.322986 37.635872 -29.803498 101.13658 -384.78863 0 1126200 -384.78879 -384.78879 5.7222346 14.509945 -1.572699 4.2294574 -384.78879 0 1126300 -384.7888 -384.7888 0.35469938 0.69123269 0.23176774 0.14109771 -384.7888 0 1126400 -384.7888 -384.7888 0.49541114 0.5023258 0.19660515 0.78730248 -384.7888 0 1126500 -384.7888 -384.7888 0.37537803 0.17914308 0.36838463 0.57860639 -384.7888 0 1126600 -384.7888 -384.7888 -0.1420095 -0.11703879 0.045873703 -0.35486343 -384.7888 0 1126700 -384.7888 -384.7888 -0.029560128 0.029878782 -0.072563245 -0.04599592 -384.7888 0 1126800 -384.7888 -384.7888 -0.36390772 -0.68530023 -0.15818025 -0.24824267 -384.7888 0 1126900 -384.7888 -384.7888 -0.0089352702 -0.0070261383 0.035119937 -0.05489961 -384.7888 0 1127000 -384.7888 -384.7888 0.0041793685 0.013881645 0.0095360983 -0.010879637 -384.7888 0 1127100 -384.7888 -384.7888 0.046587584 0.066484638 0.055900972 0.01737714 -384.7888 0 1127200 -384.7888 -384.7888 0.018362881 0.0027913736 -0.0089104967 0.061207767 -384.7888 0 1127271 -384.7888 -384.7888 8.6580007e-05 0.0016541254 -0.0018580767 0.00046369138 -384.7888 0 Loop time of 1.68969 on 1 procs for 1098 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.788631564 -384.788799468 -384.788799468 Force two-norm initial, final = 0.139328 3.56331e-06 Force max component initial, final = 0.121652 2.23527e-06 Final line search alpha, max atom move = 1 2.23527e-06 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4554 | 1.4554 | 1.4554 | 0.0 | 86.13 Neigh | 0.013468 | 0.013468 | 0.013468 | 0.0 | 0.80 Comm | 0.050214 | 0.050214 | 0.050214 | 0.0 | 2.97 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.02 Modify | 0.0012128 | 0.0012128 | 0.0012128 | 0.0 | 0.07 Other | | 0.1691 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1127271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127271 -384.76142 -384.76142 84.66731 16.462149 -2.2891913 239.82897 -384.76142 0 1127300 -384.76217 -384.76217 2.6387966 -15.076546 47.855354 -24.862418 -384.76217 0 1127400 -384.76221 -384.76221 0.057488445 0.14782299 0.20408611 -0.17944376 -384.76221 0 1127500 -384.76222 -384.76222 -0.27088697 0.02312479 -0.23604213 -0.59974356 -384.76222 0 1127600 -384.76222 -384.76222 -0.011254167 -0.0044598203 0.040332846 -0.069635526 -384.76222 0 1127682 -384.76222 -384.76222 0.025122165 0.0032203026 0.043636815 0.028509377 -384.76222 0 Loop time of 0.86198 on 1 procs for 411 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.7614198 -384.762216573 -384.762216573 Force two-norm initial, final = 0.299784 6.41784e-05 Force max component initial, final = 0.288493 5.24995e-05 Final line search alpha, max atom move = 1 5.24995e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74936 | 0.74936 | 0.74936 | 0.0 | 86.93 Neigh | 0.026844 | 0.026844 | 0.026844 | 0.0 | 3.11 Comm | 0.0147 | 0.0147 | 0.0147 | 0.0 | 1.71 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.06 Other | | 0.07051 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 55 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127682 -384.72227 -384.72227 123.67577 -5.9424927 21.843975 355.12583 -384.72227 0 1127700 -384.72376 -384.72376 -69.497851 -59.358863 -96.741643 -52.393047 -384.72376 0 1127800 -384.72396 -384.72396 -2.1478657 -7.9394338 3.2056512 -1.7098145 -384.72396 0 1127900 -384.72397 -384.72397 0.37966111 -0.097752296 0.90177028 0.33496533 -384.72397 0 1128000 -384.72397 -384.72397 0.50146444 0.49985166 1.0293842 -0.024842517 -384.72397 0 1128100 -384.72397 -384.72397 0.0094960062 0.015101715 -0.00701008 0.020396384 -384.72397 0 1128200 -384.72397 -384.72397 0.036876321 0.026456446 0.012154396 0.072018123 -384.72397 0 1128300 -384.72397 -384.72397 0.0092688278 0.0020669437 0.0097068496 0.01603269 -384.72397 0 1128400 -384.72397 -384.72397 0.00015029109 0.0011719265 0.0011910746 -0.0019121278 -384.72397 0 1128500 -384.72397 -384.72397 1.031917e-09 3.1473313e-08 7.6096649e-09 -3.5987227e-08 -384.72397 0 1128555 -384.72397 -384.72397 5.1954933e-09 4.5253147e-08 -4.2748199e-09 -2.5391847e-08 -384.72397 0 Loop time of 1.47315 on 1 procs for 873 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.722273797 -384.723969042 -384.723969042 Force two-norm initial, final = 0.443579 6.29135e-11 Force max component initial, final = 0.427237 5.44614e-11 Final line search alpha, max atom move = 1 5.44614e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2511 | 1.2511 | 1.2511 | 0.0 | 84.93 Neigh | 0.065424 | 0.065424 | 0.065424 | 0.0 | 4.44 Comm | 0.043104 | 0.043104 | 0.043104 | 0.0 | 2.93 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.07 Other | | 0.1122 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 67 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128555 -384.67531 -384.67531 152.46216 -23.895116 41.924075 439.35753 -384.67531 0 1128600 -384.67773 -384.67773 5.4584659 4.6002263 6.3744362 5.4007353 -384.67773 0 1128700 -384.67783 -384.67783 -0.80344851 0.3136921 1.3227011 -4.0467387 -384.67783 0 1128800 -384.67783 -384.67783 -0.16821536 -0.47996003 0.31110494 -0.33579098 -384.67783 0 1128900 -384.67783 -384.67783 -0.27027279 -0.066528503 -1.0118947 0.26760481 -384.67783 0 1129000 -384.67783 -384.67783 -0.0051687333 0.010076005 0.037550594 -0.063132799 -384.67783 0 1129100 -384.67783 -384.67783 -0.019037464 -0.018064264 -0.017871785 -0.021176343 -384.67783 0 1129200 -384.67783 -384.67783 0.00030865645 -0.00027844826 -0.00095062191 0.0021550395 -384.67783 0 1129300 -384.67783 -384.67783 0.00022134261 -0.00031490179 0.0007197929 0.00025913671 -384.67783 0 1129400 -384.67783 -384.67783 5.2430299e-07 8.0242058e-05 -7.9681339e-05 1.0121902e-06 -384.67783 0 1129500 -384.67783 -384.67783 -2.7568543e-05 -8.7747401e-05 2.8192336e-05 -2.3150564e-05 -384.67783 0 1129600 -384.67783 -384.67783 -1.2710658e-05 -2.0935824e-06 -2.3433617e-05 -1.2604774e-05 -384.67783 0 1129668 -384.67783 -384.67783 3.4630679e-08 3.0386795e-08 5.4406697e-08 1.9098544e-08 -384.67783 0 Loop time of 1.69981 on 1 procs for 1113 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.675312941 -384.677833211 -384.677833211 Force two-norm initial, final = 0.550501 2.82771e-10 Force max component initial, final = 0.528669 6.73905e-11 Final line search alpha, max atom move = 1 6.73905e-11 Iterations, force evaluations = 1113 2225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4519 | 1.4519 | 1.4519 | 0.0 | 85.41 Neigh | 0.069846 | 0.069846 | 0.069846 | 0.0 | 4.11 Comm | 0.044948 | 0.044948 | 0.044948 | 0.0 | 2.64 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.07 Other | | 0.1317 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 73 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129668 -384.62513 -384.62513 167.91154 -36.417218 55.22397 484.92785 -384.62513 0 1129700 -384.62792 -384.62792 -22.092827 -11.657615 -59.375733 4.7548664 -384.62792 0 1129800 -384.62813 -384.62813 -1.038689 2.6611363 2.7557304 -8.5329339 -384.62813 0 1129900 -384.62813 -384.62813 0.042230414 0.06695354 0.47092362 -0.41118592 -384.62813 0 1130000 -384.62813 -384.62813 0.070338375 -0.024170906 0.14359614 0.091589886 -384.62813 0 1130100 -384.62813 -384.62813 0.0002449388 0.00054750354 5.6033839e-05 0.00013127903 -384.62813 0 1130200 -384.62813 -384.62813 0.0005007658 0.00052121132 0.00047123886 0.00050984721 -384.62813 0 1130300 -384.62813 -384.62813 5.8840025e-08 -5.7365979e-07 5.2970977e-07 2.204701e-07 -384.62813 0 1130400 -384.62813 -384.62813 -5.0552759e-09 1.3607176e-07 -1.2183168e-07 -2.9405906e-08 -384.62813 0 1130466 -384.62813 -384.62813 1.6697431e-08 2.1479524e-08 9.8210616e-09 1.8791708e-08 -384.62813 0 Loop time of 0.875951 on 1 procs for 798 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.625133469 -384.62813296 -384.62813296 Force two-norm initial, final = 0.609096 3.74003e-11 Force max component initial, final = 0.583638 2.58647e-11 Final line search alpha, max atom move = 1 2.58647e-11 Iterations, force evaluations = 798 1595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74513 | 0.74513 | 0.74513 | 0.0 | 85.07 Neigh | 0.034657 | 0.034657 | 0.034657 | 0.0 | 3.96 Comm | 0.023065 | 0.023065 | 0.023065 | 0.0 | 2.63 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.09 Other | | 0.07216 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 77 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130466 -384.57629 -384.57629 167.86844 -48.126053 60.765775 490.96559 -384.57629 0 1130478 -384.57879 -384.57879 95.420314 -72.508591 143.98258 214.78695 -384.57879 0 Loop time of 0.0342309 on 1 procs for 12 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.576286361 -384.578785908 -384.578785908 Force two-norm initial, final = 0.618261 0.324578 Force max component initial, final = 0.591061 0.258544 Final line search alpha, max atom move = 7.89476e-08 2.04114e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025189 | 0.025189 | 0.025189 | 0.0 | 73.59 Neigh | 0.0054214 | 0.0054214 | 0.0054214 | 0.0 | 15.84 Comm | 0.0011704 | 0.0011704 | 0.0011704 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.09 Other | | 0.00242 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1130478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130478 -384.60148 -384.60148 19.923399 -99.788597 160.90018 -1.341382 -384.60148 0 1130500 -384.60182 -384.60182 0.85082633 9.2919797 3.2897435 -10.029244 -384.60182 0 1130600 -384.60189 -384.60189 1.4182217 1.6114899 1.8741941 0.76898109 -384.60189 0 1130700 -384.60189 -384.60189 0.014016916 0.030486628 -0.07979382 0.091357942 -384.60189 0 1130800 -384.60189 -384.60189 0.023805402 0.014336859 0.030905926 0.02617342 -384.60189 0 1130900 -384.60189 -384.60189 -0.00025787563 2.3249173e-05 -0.00047389561 -0.00032298045 -384.60189 0 1131000 -384.60189 -384.60189 1.8517456e-07 1.1309762e-08 2.9391974e-07 2.5029416e-07 -384.60189 0 1131071 -384.60189 -384.60189 9.126086e-09 2.6310343e-08 8.5555067e-09 -7.4875912e-09 -384.60189 0 Loop time of 0.651845 on 1 procs for 593 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.601481648 -384.601887572 -384.601887572 Force two-norm initial, final = 0.234234 3.46154e-11 Force max component initial, final = 0.19373 3.16866e-11 Final line search alpha, max atom move = 1 3.16866e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55143 | 0.55143 | 0.55143 | 0.0 | 84.60 Neigh | 0.034636 | 0.034636 | 0.034636 | 0.0 | 5.31 Comm | 0.017358 | 0.017358 | 0.017358 | 0.0 | 2.66 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.09 Other | | 0.04771 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131071 -384.55454 -384.55454 155.22648 -53.278269 67.641674 451.31604 -384.55454 0 1131100 -384.55689 -384.55689 -42.539731 -48.031767 -18.089095 -61.498331 -384.55689 0 1131200 -384.5571 -384.5571 -0.72828426 -1.0445096 -0.65845152 -0.48189167 -384.5571 0 1131300 -384.5571 -384.5571 -0.092444879 -0.85684182 0.16893802 0.41056917 -384.5571 0 1131400 -384.5571 -384.5571 -0.002134058 0.002826448 6.9386678e-05 -0.0092980088 -384.5571 0 1131494 -384.5571 -384.5571 9.6444195e-05 0.00014039813 -2.4167761e-05 0.00017310221 -384.5571 0 Loop time of 0.474624 on 1 procs for 423 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.554541488 -384.557102541 -384.557102541 Force two-norm initial, final = 0.571187 3.07947e-07 Force max component initial, final = 0.543407 2.08391e-07 Final line search alpha, max atom move = 1 2.08391e-07 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3979 | 0.3979 | 0.3979 | 0.0 | 83.84 Neigh | 0.028091 | 0.028091 | 0.028091 | 0.0 | 5.92 Comm | 0.013079 | 0.013079 | 0.013079 | 0.0 | 2.76 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.09 Other | | 0.03506 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131494 -384.51426 -384.51426 143.48617 -48.569313 63.73225 415.29557 -384.51426 0 1131500 -384.51581 -384.51581 -80.606565 -36.945265 -124.59922 -80.275205 -384.51581 0 1131600 -384.51639 -384.51639 -3.6252149 1.6241103 -12.159587 -0.34016755 -384.51639 0 1131700 -384.5164 -384.5164 0.077244745 -1.748898 1.1855236 0.79510868 -384.5164 0 1131800 -384.5164 -384.5164 -0.10681656 -0.13799932 0.18118696 -0.36363732 -384.5164 0 1131900 -384.5164 -384.5164 0.051366933 0.10248463 -0.012793655 0.064409819 -384.5164 0 1132000 -384.5164 -384.5164 0.007736591 -0.019407419 0.083112018 -0.040494826 -384.5164 0 1132004 -384.5164 -384.5164 0.026196038 -0.016568879 0.0981175 -0.0029605063 -384.5164 0 Loop time of 0.629193 on 1 procs for 510 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.514259832 -384.516403847 -384.516403847 Force two-norm initial, final = 0.525482 0.000120929 Force max component initial, final = 0.500166 0.000118193 Final line search alpha, max atom move = 1 0.000118193 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5191 | 0.5191 | 0.5191 | 0.0 | 82.50 Neigh | 0.038328 | 0.038328 | 0.038328 | 0.0 | 6.09 Comm | 0.016433 | 0.016433 | 0.016433 | 0.0 | 2.61 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.08 Other | | 0.0547 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 85 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132004 -384.47993 -384.47993 124.48994 -42.408645 56.141617 359.73685 -384.47993 0 1132100 -384.48153 -384.48153 -9.8687449 -8.6535367 -10.953203 -9.9994945 -384.48153 0 1132200 -384.48154 -384.48154 0.69313882 0.56606444 0.74718627 0.76616576 -384.48154 0 1132300 -384.48154 -384.48154 0.055257312 0.029699101 0.085697871 0.050374963 -384.48154 0 1132400 -384.48154 -384.48154 0.0050135669 0.0054142196 0.0032026293 0.0064238517 -384.48154 0 1132500 -384.48154 -384.48154 5.5983452e-05 0.00085496574 -0.0014364776 0.00074946223 -384.48154 0 1132600 -384.48154 -384.48154 5.1375306e-05 5.7927216e-05 3.4769829e-05 6.1428874e-05 -384.48154 0 1132700 -384.48154 -384.48154 3.8672565e-07 3.3496909e-07 5.3289747e-07 2.9231038e-07 -384.48154 0 1132788 -384.48154 -384.48154 -1.9426851e-09 -1.7606303e-09 -1.8472247e-09 -2.2202003e-09 -384.48154 0 Loop time of 0.849781 on 1 procs for 784 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.47993035 -384.481536235 -384.481536235 Force two-norm initial, final = 0.455241 1.50855e-11 Force max component initial, final = 0.433361 3.12774e-12 Final line search alpha, max atom move = 1 3.12774e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72247 | 0.72247 | 0.72247 | 0.0 | 85.02 Neigh | 0.031505 | 0.031505 | 0.031505 | 0.0 | 3.71 Comm | 0.021708 | 0.021708 | 0.021708 | 0.0 | 2.55 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.08 Other | | 0.07323 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132788 -384.45229 -384.45229 101.48821 -34.415303 46.105477 292.77447 -384.45229 0 1132800 -384.45317 -384.45317 -57.740141 -52.174989 -20.170525 -100.87491 -384.45317 0 1132900 -384.45336 -384.45336 7.2176809 7.073923 12.866225 1.7128942 -384.45336 0 1133000 -384.45336 -384.45336 -0.14773728 -0.066709122 -0.17057514 -0.20592757 -384.45336 0 1133100 -384.45336 -384.45336 -0.013877515 0.0005357647 -0.027916273 -0.014252037 -384.45336 0 1133200 -384.45336 -384.45336 -9.2779218e-05 -9.3845028e-05 -9.1241746e-05 -9.3250879e-05 -384.45336 0 1133300 -384.45336 -384.45336 -1.0048412e-08 -3.3409767e-08 -3.3921407e-08 3.7185939e-08 -384.45336 0 1133321 -384.45336 -384.45336 2.0950674e-08 2.0247988e-08 2.8527818e-08 1.4076217e-08 -384.45336 0 Loop time of 0.613429 on 1 procs for 533 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.452291457 -384.453358345 -384.453358345 Force two-norm initial, final = 0.370472 4.65198e-11 Force max component initial, final = 0.352772 3.43794e-11 Final line search alpha, max atom move = 1 3.43794e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51195 | 0.51195 | 0.51195 | 0.0 | 83.46 Neigh | 0.03044 | 0.03044 | 0.03044 | 0.0 | 4.96 Comm | 0.016744 | 0.016744 | 0.016744 | 0.0 | 2.73 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.08 Other | | 0.05369 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133321 -384.43174 -384.43174 76.095953 -25.454943 34.777453 218.96535 -384.43174 0 1133400 -384.43234 -384.43234 1.0666704 -10.385784 11.463499 2.1222963 -384.43234 0 1133500 -384.43234 -384.43234 0.0069048571 -1.6474388 0.51312162 1.1550318 -384.43234 0 1133600 -384.43234 -384.43234 -0.049495623 -0.039057247 -0.1757507 0.066321079 -384.43234 0 1133700 -384.43234 -384.43234 0.33870386 0.11072939 0.76923326 0.13614893 -384.43234 0 1133708 -384.43234 -384.43234 0.046297851 -0.0018004471 0.052899192 0.087794807 -384.43234 0 Loop time of 0.96104 on 1 procs for 387 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.431741963 -384.432344043 -384.432344043 Force two-norm initial, final = 0.277062 0.000129652 Force max component initial, final = 0.263887 0.0001058 Final line search alpha, max atom move = 1 0.0001058 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78627 | 0.78627 | 0.78627 | 0.0 | 81.81 Neigh | 0.038833 | 0.038833 | 0.038833 | 0.0 | 4.04 Comm | 0.054224 | 0.054224 | 0.054224 | 0.0 | 5.64 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.05 Other | | 0.08116 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133708 -384.41833 -384.41833 50.036024 -15.888178 22.478462 143.51779 -384.41833 0 1133800 -384.41858 -384.41858 1.1982055 0.99986267 1.3684582 1.2262956 -384.41858 0 1133900 -384.41859 -384.41859 -0.035333342 -0.051196161 -0.10704078 0.052236911 -384.41859 0 1134000 -384.41859 -384.41859 -0.003188185 -0.00046311546 -0.010361296 0.0012598565 -384.41859 0 1134100 -384.41859 -384.41859 -2.6917953e-05 0.000349038 -0.00036847526 -6.1316601e-05 -384.41859 0 1134101 -384.41859 -384.41859 0.010332169 0.010744849 0.010251814 0.0099998443 -384.41859 0 Loop time of 0.978333 on 1 procs for 393 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.418327581 -384.418586942 -384.418586942 Force two-norm initial, final = 0.181353 2.15979e-05 Force max component initial, final = 0.172985 1.29528e-05 Final line search alpha, max atom move = 1 1.29528e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83765 | 0.83765 | 0.83765 | 0.0 | 85.62 Neigh | 0.013065 | 0.013065 | 0.013065 | 0.0 | 1.34 Comm | 0.054125 | 0.054125 | 0.054125 | 0.0 | 5.53 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.05 Other | | 0.07288 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134101 -384.41236 -384.41236 22.455474 -6.8249513 9.8056982 64.385675 -384.41236 0 1134200 -384.41242 -384.41242 -0.9546636 1.7590634 -2.3217873 -2.3012669 -384.41242 0 1134300 -384.41242 -384.41242 -0.15480941 -0.099363409 -1.2631645 0.8980997 -384.41242 0 1134400 -384.41242 -384.41242 -0.0049426961 0.20511766 0.22367754 -0.44362329 -384.41242 0 1134500 -384.41242 -384.41242 -0.15308399 -0.30565518 -0.15758302 0.0039862347 -384.41242 0 1134600 -384.41242 -384.41242 -0.0086140184 -0.03791722 -0.0021091428 0.014184308 -384.41242 0 1134700 -384.41242 -384.41242 -0.00064063076 -0.00091840762 -0.00047747856 -0.00052600611 -384.41242 0 1134800 -384.41242 -384.41242 -7.900374e-06 -1.8989213e-05 -8.2076323e-06 3.4957235e-06 -384.41242 0 1134900 -384.41242 -384.41242 -8.8992069e-09 7.1856857e-08 -9.3534249e-08 -5.0202285e-09 -384.41242 0 1134943 -384.41242 -384.41242 1.1613222e-10 -1.1891032e-09 -1.7879307e-09 3.3254306e-09 -384.41242 0 Loop time of 1.43606 on 1 procs for 842 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.412361924 -384.41241956 -384.41241956 Force two-norm initial, final = 0.0814458 5.80106e-12 Force max component initial, final = 0.077613 4.00854e-12 Final line search alpha, max atom move = 1 4.00854e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.254 | 1.254 | 1.254 | 0.0 | 87.32 Neigh | 0.01471 | 0.01471 | 0.01471 | 0.0 | 1.02 Comm | 0.02824 | 0.02824 | 0.02824 | 0.0 | 1.97 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.07 Other | | 0.1379 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1134943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134943 -384.41399 -384.41399 -5.5813159 1.9700271 -2.5265215 -16.187453 -384.41399 0 1135000 -384.414 -384.414 -0.87330116 -0.59715646 -2.7132541 0.69050713 -384.414 0 1135100 -384.414 -384.414 -0.53919134 -0.090299732 -1.6561461 0.12887184 -384.414 0 1135200 -384.414 -384.414 -0.058601775 -0.057628835 -0.087661099 -0.030515392 -384.414 0 1135300 -384.414 -384.414 0.0029488313 -0.011342725 0.028295086 -0.0081058679 -384.414 0 1135400 -384.414 -384.414 -0.0046481862 -0.0050417327 -0.00047814348 -0.0084246824 -384.414 0 1135500 -384.414 -384.414 -0.00058599699 0.01698992 0.0023260053 -0.021073916 -384.414 0 1135600 -384.414 -384.414 7.6931882e-05 0.00082827746 -0.00092768473 0.00033020291 -384.414 0 1135700 -384.414 -384.414 3.2696658e-05 5.8474329e-05 4.0261037e-05 -6.4539203e-07 -384.414 0 1135799 -384.414 -384.414 -1.772728e-08 -3.8308439e-08 -3.630923e-08 2.143583e-08 -384.414 0 Loop time of 1.28396 on 1 procs for 856 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.413992502 -384.414001916 -384.414001916 Force two-norm initial, final = 0.0214777 9.4364e-11 Force max component initial, final = 0.0195138 4.61797e-11 Final line search alpha, max atom move = 1 4.61797e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1286 | 1.1286 | 1.1286 | 0.0 | 87.90 Neigh | 0.003576 | 0.003576 | 0.003576 | 0.0 | 0.28 Comm | 0.043838 | 0.043838 | 0.043838 | 0.0 | 3.41 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.08 Other | | 0.1067 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1135799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135799 -384.42268 -384.42268 -30.967861 13.158421 -13.727207 -92.334797 -384.42268 0 1135800 -384.42268 -384.42268 29.455723 50.000963 34.874625 3.4915808 -384.42268 0 1135900 -384.42279 -384.42279 -0.82063365 -0.45978796 1.0404938 -3.0426068 -384.42279 0 1136000 -384.42279 -384.42279 -0.23296272 -0.26092801 -0.38997221 -0.047987946 -384.42279 0 1136100 -384.42279 -384.42279 0.01376339 0.033013096 0.10140903 -0.093131958 -384.42279 0 1136200 -384.42279 -384.42279 -0.03665831 0.0044985649 -0.07184139 -0.042632104 -384.42279 0 1136300 -384.42279 -384.42279 -5.1163773e-05 -0.00025157196 -0.00012260058 0.00022068122 -384.42279 0 1136400 -384.42279 -384.42279 1.4336022e-07 1.7832918e-07 -2.905228e-08 2.8080376e-07 -384.42279 0 1136500 -384.42279 -384.42279 3.3084956e-09 1.3527826e-08 1.4107727e-08 -1.7710067e-08 -384.42279 0 1136567 -384.42279 -384.42279 -7.3560603e-10 -7.4263829e-10 -8.370089e-10 -6.271709e-10 -384.42279 0 Loop time of 1.75126 on 1 procs for 768 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.422678458 -384.422794482 -384.422794482 Force two-norm initial, final = 0.117108 1.91112e-12 Force max component initial, final = 0.111307 1.00894e-12 Final line search alpha, max atom move = 1 1.00894e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5057 | 1.5057 | 1.5057 | 0.0 | 85.98 Neigh | 0.01247 | 0.01247 | 0.01247 | 0.0 | 0.71 Comm | 0.056816 | 0.056816 | 0.056816 | 0.0 | 3.24 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.06 Other | | 0.1751 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1136567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136567 -384.43872 -384.43872 -56.798681 20.82815 -26.614988 -164.6092 -384.43872 0 1136600 -384.43905 -384.43905 2.1143973 0.30930767 1.5562976 4.4775867 -384.43905 0 1136700 -384.43908 -384.43908 1.3156257 1.7083284 3.4579516 -1.2194029 -384.43908 0 1136800 -384.43908 -384.43908 0.01739897 0.027235999 0.11615579 -0.091194876 -384.43908 0 1136900 -384.43908 -384.43908 -0.00028465226 -0.0010808447 0.0098469389 -0.0096200509 -384.43908 0 1137000 -384.43908 -384.43908 -4.2197721e-05 -1.3345743e-05 -2.1609096e-05 -9.1638322e-05 -384.43908 0 1137100 -384.43908 -384.43908 -1.0332035e-08 2.0163467e-07 8.5679045e-08 -3.1830982e-07 -384.43908 0 1137200 -384.43908 -384.43908 3.8899051e-08 7.3747555e-08 5.8269715e-08 -1.5320117e-08 -384.43908 0 1137236 -384.43908 -384.43908 -1.374176e-09 -7.3604726e-09 1.3695225e-08 -1.0457281e-08 -384.43908 0 Loop time of 1.16882 on 1 procs for 669 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.438718292 -384.439083048 -384.439083048 Force two-norm initial, final = 0.208678 2.56006e-11 Force max component initial, final = 0.19842 1.65067e-11 Final line search alpha, max atom move = 1 1.65067e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98977 | 0.98977 | 0.98977 | 0.0 | 84.68 Neigh | 0.026374 | 0.026374 | 0.026374 | 0.0 | 2.26 Comm | 0.035215 | 0.035215 | 0.035215 | 0.0 | 3.01 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.07 Other | | 0.1165 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137236 -384.46231 -384.46231 -82.49686 27.781339 -38.606581 -236.66534 -384.46231 0 1137300 -384.46337 -384.46337 1.0510151 7.2168928 6.6591076 -10.722955 -384.46337 0 1137400 -384.46341 -384.46341 -0.70293412 0.15845264 -1.0599057 -1.2073493 -384.46341 0 1137500 -384.46341 -384.46341 0.17583576 -0.6349851 0.75832806 0.40416431 -384.46341 0 1137600 -384.46341 -384.46341 0.0010866245 0.020184046 -0.014125409 -0.002798764 -384.46341 0 1137700 -384.46341 -384.46341 8.9144321e-05 0.00052623354 -0.00012091762 -0.00013788296 -384.46341 0 1137800 -384.46341 -384.46341 -1.8929967e-06 -4.9969004e-05 -2.6881216e-05 7.117123e-05 -384.46341 0 1137900 -384.46341 -384.46341 -1.703169e-06 1.0728351e-05 2.4870923e-06 -1.832495e-05 -384.46341 0 1138000 -384.46341 -384.46341 -1.8344592e-09 1.5203115e-07 -1.8321677e-09 -1.5570236e-07 -384.46341 0 1138015 -384.46341 -384.46341 -1.3337293e-08 -1.0078838e-08 -1.2537715e-08 -1.7395328e-08 -384.46341 0 Loop time of 1.08891 on 1 procs for 779 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.462312006 -384.463407325 -384.463407325 Force two-norm initial, final = 0.299602 3.14577e-11 Force max component initial, final = 0.285245 2.09673e-11 Final line search alpha, max atom move = 1 2.09673e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93287 | 0.93287 | 0.93287 | 0.0 | 85.67 Neigh | 0.033484 | 0.033484 | 0.033484 | 0.0 | 3.07 Comm | 0.027478 | 0.027478 | 0.027478 | 0.0 | 2.52 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.09 Other | | 0.09388 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138015 -384.49323 -384.49323 -104.78065 34.605197 -48.419791 -300.52736 -384.49323 0 1138100 -384.49444 -384.49444 -2.0298231 0.091038169 -6.0156783 -0.16482926 -384.49444 0 1138200 -384.49445 -384.49445 0.25307631 0.38056823 2.2515533 -1.8728926 -384.49445 0 1138300 -384.49445 -384.49445 0.036442564 0.0069148873 0.13483253 -0.032419731 -384.49445 0 1138400 -384.49445 -384.49445 -0.26357506 -0.23089589 -0.2456019 -0.31422738 -384.49445 0 1138500 -384.49445 -384.49445 -7.6969572e-05 -0.0021549859 0.0012876875 0.00063638971 -384.49445 0 1138600 -384.49445 -384.49445 -9.2395485e-06 -1.121975e-05 -6.4639745e-06 -1.0034921e-05 -384.49445 0 1138700 -384.49445 -384.49445 -1.8353777e-07 -2.1767332e-07 -9.8846294e-08 -2.3409369e-07 -384.49445 0 1138705 -384.49445 -384.49445 4.0460525e-09 -4.5554484e-08 1.1844659e-07 -6.0753946e-08 -384.49445 0 Loop time of 1.34115 on 1 procs for 690 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.493231791 -384.494454567 -384.494454567 Force two-norm initial, final = 0.38026 1.99327e-10 Force max component initial, final = 0.362157 1.42712e-10 Final line search alpha, max atom move = 1 1.42712e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.121 | 1.121 | 1.121 | 0.0 | 83.59 Neigh | 0.049746 | 0.049746 | 0.049746 | 0.0 | 3.71 Comm | 0.024982 | 0.024982 | 0.024982 | 0.0 | 1.86 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.07 Other | | 0.1443 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138705 -384.53017 -384.53017 -123.74815 39.189779 -55.383167 -355.05106 -384.53017 0 1138800 -384.53188 -384.53188 -4.5068392 -9.354548 6.2446354 -10.410605 -384.53188 0 1138900 -384.5319 -384.5319 0.25245511 -0.27640614 1.0872258 -0.053454317 -384.5319 0 1139000 -384.5319 -384.5319 -0.08834594 -0.15186262 -0.40122641 0.28805121 -384.5319 0 1139100 -384.5319 -384.5319 -0.0014811757 0.27132835 -0.28026851 0.0044966328 -384.5319 0 1139200 -384.5319 -384.5319 -0.001034873 -0.00098315171 -0.0011117689 -0.0010096983 -384.5319 0 1139300 -384.5319 -384.5319 -2.3607584e-05 -3.3253914e-05 -2.8182097e-05 -9.3867415e-06 -384.5319 0 1139400 -384.5319 -384.5319 -9.036087e-08 -6.8585477e-08 -1.1628691e-07 -8.621022e-08 -384.5319 0 1139495 -384.5319 -384.5319 2.129085e-10 1.0873266e-09 1.0707498e-09 -1.5193509e-09 -384.5319 0 Loop time of 1.61265 on 1 procs for 790 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.530173462 -384.531904898 -384.531904898 Force two-norm initial, final = 0.448802 3.7014e-12 Force max component initial, final = 0.427776 1.83076e-12 Final line search alpha, max atom move = 1 1.83076e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.306 | 1.306 | 1.306 | 0.0 | 80.98 Neigh | 0.15711 | 0.15711 | 0.15711 | 0.0 | 9.74 Comm | 0.045434 | 0.045434 | 0.045434 | 0.0 | 2.82 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.06 Other | | 0.103 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139495 -384.57246 -384.57246 -138.19679 43.014703 -60.886061 -396.71901 -384.57246 0 1139500 -384.57355 -384.57355 -93.138081 -480.212 260.47099 -59.673241 -384.57355 0 1139600 -384.57461 -384.57461 -9.8327831 -13.7844 -2.8540271 -12.859922 -384.57461 0 1139700 -384.57466 -384.57466 2.5634625 3.0800343 9.1278804 -4.5175273 -384.57466 0 1139800 -384.57466 -384.57466 0.24261337 0.3863134 0.30175607 0.039770646 -384.57466 0 1139900 -384.57466 -384.57466 -0.0095411879 -0.0021699481 -0.014139069 -0.012314546 -384.57466 0 1140000 -384.57466 -384.57466 0.0011234482 -0.035757129 0.028973723 0.01015375 -384.57466 0 1140100 -384.57466 -384.57466 -0.00019425673 2.664361e-05 0.00024117329 -0.00085058708 -384.57466 0 1140200 -384.57466 -384.57466 -1.3329475e-05 -1.9249741e-05 -8.169612e-06 -1.256907e-05 -384.57466 0 Loop time of 1.13482 on 1 procs for 705 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.572462797 -384.574659167 -384.574659167 Force two-norm initial, final = 0.501366 3.01873e-07 Force max component initial, final = 0.477866 5.71117e-08 Final line search alpha, max atom move = 1 5.71117e-08 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91426 | 0.91426 | 0.91426 | 0.0 | 80.56 Neigh | 0.11022 | 0.11022 | 0.11022 | 0.0 | 9.71 Comm | 0.034705 | 0.034705 | 0.034705 | 0.0 | 3.06 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.06 Other | | 0.07482 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140200 -384.61848 -384.61848 -146.57972 44.15658 -62.97276 -420.92298 -384.61848 0 1140300 -384.62097 -384.62097 -3.5921975 -0.83370775 -4.043687 -5.8991978 -384.62097 0 1140400 -384.62099 -384.62099 0.084907297 -0.029043066 -0.12373256 0.40749752 -384.62099 0 1140500 -384.62099 -384.62099 0.63347562 0.72007859 0.12895312 1.0513951 -384.62099 0 1140600 -384.62099 -384.62099 0.00015802798 0.0091310891 0.0034333004 -0.012090306 -384.62099 0 1140700 -384.62099 -384.62099 0.0068465162 0.00024006936 0.0037461328 0.016553346 -384.62099 0 1140800 -384.62099 -384.62099 -0.00021990209 -7.8897515e-05 -0.00054918584 -3.1622914e-05 -384.62099 0 1140900 -384.62099 -384.62099 -3.4498256e-05 -0.00012382366 0.00025927412 -0.00023894523 -384.62099 0 1140961 -384.62099 -384.62099 2.6317309e-08 -2.816484e-07 4.4606147e-08 3.1599418e-07 -384.62099 0 Loop time of 1.88246 on 1 procs for 761 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.618479215 -384.620991249 -384.620991249 Force two-norm initial, final = 0.531707 5.24401e-10 Force max component initial, final = 0.506892 3.80595e-10 Final line search alpha, max atom move = 1 3.80595e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5788 | 1.5788 | 1.5788 | 0.0 | 83.87 Neigh | 0.081004 | 0.081004 | 0.081004 | 0.0 | 4.30 Comm | 0.038289 | 0.038289 | 0.038289 | 0.0 | 2.03 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.05 Other | | 0.1833 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140961 -384.66547 -384.66547 -145.68062 44.545842 -60.144286 -421.44343 -384.66547 0 1141000 -384.66785 -384.66785 -33.493734 -59.021867 -54.950255 13.490921 -384.66785 0 1141100 -384.66802 -384.66802 9.521776 7.8130789 11.887327 8.8649222 -384.66802 0 1141200 -384.66802 -384.66802 0.083638172 0.089978673 0.078490532 0.082445312 -384.66802 0 1141300 -384.66802 -384.66802 -0.0034862287 -0.0094710948 0.009295731 -0.010283322 -384.66802 0 1141303 -384.66802 -384.66802 0.0041943964 0.0057513959 -0.00032771936 0.0071595128 -384.66802 0 Loop time of 0.893099 on 1 procs for 342 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.665466787 -384.66802281 -384.66802281 Force two-norm initial, final = 0.532165 1.13972e-05 Force max component initial, final = 0.507385 8.62108e-06 Final line search alpha, max atom move = 1 8.62108e-06 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74316 | 0.74316 | 0.74316 | 0.0 | 83.21 Neigh | 0.08696 | 0.08696 | 0.08696 | 0.0 | 9.74 Comm | 0.013556 | 0.013556 | 0.013556 | 0.0 | 1.52 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.01 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.04 Other | | 0.04894 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141303 -384.71068 -384.71068 -137.37008 34.20373 -52.470356 -393.84361 -384.71068 0 1141400 -384.71292 -384.71292 -13.871048 -8.6027554 -25.22809 -7.7822997 -384.71292 0 1141500 -384.71294 -384.71294 -0.095690336 0.070184331 -0.015385074 -0.34187026 -384.71294 0 1141600 -384.71294 -384.71294 -0.39618595 -0.61517035 -0.16108242 -0.4123051 -384.71294 0 1141700 -384.71294 -384.71294 0.0020962116 0.019384477 -0.0083943736 -0.0047014685 -384.71294 0 1141800 -384.71294 -384.71294 0.0014818588 0.0025153787 0.0012541077 0.00067609012 -384.71294 0 1141900 -384.71294 -384.71294 -8.6442865e-06 1.5904385e-05 -4.6271712e-05 4.4344679e-06 -384.71294 0 1142000 -384.71294 -384.71294 -3.2179158e-07 5.9263937e-06 -4.4251404e-07 -6.4492544e-06 -384.71294 0 1142100 -384.71294 -384.71294 9.3156123e-08 1.0752584e-07 1.3311602e-07 3.8826503e-08 -384.71294 0 1142198 -384.71294 -384.71294 2.6380178e-08 8.2557193e-09 2.3290804e-08 4.7594011e-08 -384.71294 0 Loop time of 1.29796 on 1 procs for 895 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.71068414 -384.712944927 -384.712944927 Force two-norm initial, final = 0.496182 6.87626e-11 Force max component initial, final = 0.474037 5.72957e-11 Final line search alpha, max atom move = 1 5.72957e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0982 | 1.0982 | 1.0982 | 0.0 | 84.61 Neigh | 0.067306 | 0.067306 | 0.067306 | 0.0 | 5.19 Comm | 0.028873 | 0.028873 | 0.028873 | 0.0 | 2.22 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.07 Other | | 0.1025 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142198 -384.74957 -384.74957 -115.97717 22.160634 -37.881392 -332.21074 -384.74957 0 1142200 -384.74967 -384.74967 -31.819555 -46.7035 -52.252712 3.4975477 -384.74967 0 1142300 -384.75118 -384.75118 -13.407401 -22.484476 -9.715826 -8.0219002 -384.75118 0 1142400 -384.7512 -384.7512 0.65354082 0.72666716 0.63815031 0.595805 -384.7512 0 1142500 -384.7512 -384.7512 0.066396609 -0.0093375554 0.027801423 0.18072596 -384.7512 0 1142600 -384.7512 -384.7512 0.0011054451 0.055018355 -0.0024642874 -0.049237733 -384.7512 0 1142700 -384.7512 -384.7512 0.012781376 0.018717873 0.010205786 0.0094204681 -384.7512 0 1142800 -384.7512 -384.7512 1.3040761e-06 -1.6759404e-06 -9.8960418e-07 6.5777728e-06 -384.7512 0 1142900 -384.7512 -384.7512 -6.7652306e-08 -6.3532722e-08 -6.6724764e-08 -7.2699432e-08 -384.7512 0 1143000 -384.7512 -384.7512 -2.7856577e-08 -3.3623107e-08 -1.2330477e-08 -3.7616147e-08 -384.7512 0 1143022 -384.7512 -384.7512 1.1595665e-08 8.5517844e-09 2.1718873e-08 4.5163368e-09 -384.7512 0 Loop time of 0.878486 on 1 procs for 824 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 = -384.749574179 -384.751198969 -384.751198969 Force two-norm initial, final = 0.417306 2.87051e-11 Force max component initial, final = 0.399763 2.61312e-11 Final line search alpha, max atom move = 1 2.61312e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74585 | 0.74585 | 0.74585 | 0.0 | 84.90 Neigh | 0.037533 | 0.037533 | 0.037533 | 0.0 | 4.27 Comm | 0.023051 | 0.023051 | 0.023051 | 0.0 | 2.62 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.09 Other | | 0.07103 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143022 -384.77807 -384.77807 -84.36691 3.0186792 -16.947503 -239.17191 -384.77807 0 1143100 -384.77889 -384.77889 -3.5264553 -8.328372 2.6779347 -4.9289285 -384.77889 0 1143200 -384.77891 -384.77891 -0.15655394 -0.037908919 -0.28012292 -0.15162999 -384.77891 0 1143300 -384.77891 -384.77891 -0.31270467 -0.24195674 -0.3426501 -0.35350718 -384.77891 0 1143400 -384.77891 -384.77891 0.91819837 1.1514212 0.81749156 0.78568235 -384.77891 0 1143500 -384.77891 -384.77891 0.038201002 0.050120589 0.10476827 -0.040285856 -384.77891 0 1143600 -384.77891 -384.77891 0.0081233709 0.028123716 0.010974225 -0.014727829 -384.77891 0 1143680 -384.77891 -384.77891 0.0058596391 0.01351975 -0.0099569189 0.014016086 -384.77891 0 Loop time of 0.846861 on 1 procs for 658 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.77806823 -384.778911088 -384.778911088 Force two-norm initial, final = 0.298873 2.8342e-05 Force max component initial, final = 0.287752 1.68652e-05 Final line search alpha, max atom move = 1 1.68652e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67444 | 0.67444 | 0.67444 | 0.0 | 79.64 Neigh | 0.066683 | 0.066683 | 0.066683 | 0.0 | 7.87 Comm | 0.041188 | 0.041188 | 0.041188 | 0.0 | 4.86 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.08 Other | | 0.06379 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143680 -384.79208 -384.79208 -41.369719 -16.291772 8.7558091 -116.57319 -384.79208 0 1143700 -384.79227 -384.79227 17.860113 4.5349902 33.841783 15.203565 -384.79227 0 1143800 -384.79229 -384.79229 1.4661103 6.0071986 0.25765329 -1.8665211 -384.79229 0 1143900 -384.79229 -384.79229 -0.13266679 -1.0928585 0.22711207 0.4677461 -384.79229 0 1144000 -384.79229 -384.79229 0.10621827 -0.37845915 -0.0057050043 0.70281898 -384.79229 0 1144100 -384.79229 -384.79229 0.010283249 -0.0087601299 0.028235898 0.011373979 -384.79229 0 1144200 -384.79229 -384.79229 0.0078199821 0.0042191944 0.016683768 0.0025569837 -384.79229 0 1144300 -384.79229 -384.79229 0.00081543365 0.0010986896 0.00071195734 0.00063565399 -384.79229 0 1144400 -384.79229 -384.79229 2.5444643e-06 2.0863515e-06 2.202004e-06 3.3450373e-06 -384.79229 0 1144459 -384.79229 -384.79229 3.4029595e-09 1.2459054e-08 -6.482842e-09 4.2326669e-09 -384.79229 0 Loop time of 0.867687 on 1 procs for 779 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.792078122 -384.792292566 -384.792292566 Force two-norm initial, final = 0.147436 2.33762e-11 Force max component initial, final = 0.140233 1.49865e-11 Final line search alpha, max atom move = 0.5 7.49323e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73012 | 0.73012 | 0.73012 | 0.0 | 84.15 Neigh | 0.035271 | 0.035271 | 0.035271 | 0.0 | 4.06 Comm | 0.021681 | 0.021681 | 0.021681 | 0.0 | 2.50 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.09 Other | | 0.07965 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144459 -384.79013 -384.79013 5.5609282 -40.158064 35.990814 20.850035 -384.79013 0 1144500 -384.79016 -384.79016 -0.54975469 -0.87690026 -0.1124724 -0.65989141 -384.79016 0 1144600 -384.79016 -384.79016 -0.10162974 -0.033346142 -0.41943553 0.14789245 -384.79016 0 1144700 -384.79016 -384.79016 0.1176159 0.31052804 -0.016715831 0.059035501 -384.79016 0 1144800 -384.79016 -384.79016 0.2466601 0.39934232 0.057316936 0.28332103 -384.79016 0 1144900 -384.79016 -384.79016 0.038287299 0.030124237 0.040935397 0.043802264 -384.79016 0 1145000 -384.79016 -384.79016 0.012145445 0.012029537 0.01456178 0.0098450166 -384.79016 0 1145100 -384.79016 -384.79016 0.0066174084 0.0072568776 0.0052239821 0.0073713656 -384.79016 0 1145200 -384.79016 -384.79016 0.0019104126 0.0022376666 0.001560819 0.0019327521 -384.79016 0 1145241 -384.79016 -384.79016 7.6930237e-06 -6.2542526e-05 -6.6078051e-05 0.00015169965 -384.79016 0 Loop time of 1.00828 on 1 procs for 782 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790128485 -384.790159579 -384.790159579 Force two-norm initial, final = 0.0710399 2.15248e-07 Force max component initial, final = 0.0483058 1.82475e-07 Final line search alpha, max atom move = 1 1.82475e-07 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86564 | 0.86564 | 0.86564 | 0.0 | 85.85 Neigh | 0.0019002 | 0.0019002 | 0.0019002 | 0.0 | 0.19 Comm | 0.021376 | 0.021376 | 0.021376 | 0.0 | 2.12 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.08 Other | | 0.1184 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145241 -384.773 -384.773 51.589752 -58.240804 61.39584 151.61422 -384.773 0 1145253 -384.77327 -384.77327 31.079421 -33.468621 28.062565 98.644319 -384.77327 0 Loop time of 0.0347781 on 1 procs for 12 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.772999308 -384.773267701 -384.773267701 Force two-norm initial, final = 0.214994 0.130236 Force max component initial, final = 0.182377 0.118658 Final line search alpha, max atom move = 6.78486e-07 8.05075e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023707 | 0.023707 | 0.023707 | 0.0 | 68.17 Neigh | 0.0075665 | 0.0075665 | 0.0075665 | 0.0 | 21.76 Comm | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.07 Other | | 0.002217 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1145253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145253 -384.74381 -384.74381 120.67995 -108.61774 109.38322 361.27437 -384.74381 0 1145300 -384.74506 -384.74506 -3.9245341 7.6789365 -11.224471 -8.2280679 -384.74506 0 1145400 -384.74516 -384.74516 0.47410407 -1.019931 2.359593 0.082650285 -384.74516 0 1145500 -384.74516 -384.74516 -0.58571596 -1.2462182 -0.3968088 -0.11412091 -384.74516 0 1145600 -384.74516 -384.74516 -0.32005295 0.0021830011 -0.7073686 -0.25497325 -384.74516 0 1145700 -384.74516 -384.74516 -0.002125083 0.059036448 0.42888761 -0.49429931 -384.74516 0 1145800 -384.74516 -384.74516 -0.039262429 0.26418764 -0.29770209 -0.08427284 -384.74516 0 1145900 -384.74516 -384.74516 -0.059427816 -0.017254009 -0.055496187 -0.10553325 -384.74516 0 1146000 -384.74516 -384.74516 -0.00041075944 0.00043464533 -0.0011012309 -0.0005656928 -384.74516 0 1146013 -384.74516 -384.74516 -0.001142931 0.0036144293 0.0102996 -0.017342822 -384.74516 0 Loop time of 0.908876 on 1 procs for 760 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.743814569 -384.745162099 -384.745162099 Force two-norm initial, final = 0.480655 2.4753e-05 Force max component initial, final = 0.434592 2.08581e-05 Final line search alpha, max atom move = 1 2.08581e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78057 | 0.78057 | 0.78057 | 0.0 | 85.88 Neigh | 0.032158 | 0.032158 | 0.032158 | 0.0 | 3.54 Comm | 0.021924 | 0.021924 | 0.021924 | 0.0 | 2.41 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.08 Other | | 0.07333 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146013 -384.70861 -384.70861 112.79064 -81.410566 90.707138 329.07533 -384.70861 0 1146100 -384.71006 -384.71006 21.437348 26.103494 21.518406 16.690145 -384.71006 0 1146200 -384.71008 -384.71008 0.24839186 0.030487704 0.20834541 0.50634245 -384.71008 0 1146300 -384.71008 -384.71008 0.54089295 0.11821888 0.11491535 1.3895446 -384.71008 0 1146400 -384.71008 -384.71008 0.32585984 0.340481 0.56130838 0.07579014 -384.71008 0 1146500 -384.71008 -384.71008 0.055753853 0.020802975 0.011315408 0.13514318 -384.71008 0 1146600 -384.71008 -384.71008 -0.035252715 -0.01565034 -0.018586119 -0.071521686 -384.71008 0 1146700 -384.71008 -384.71008 0.00064668769 -0.0017791377 0.0065642079 -0.0028450071 -384.71008 0 1146800 -384.71008 -384.71008 3.5962784e-07 0.00018929224 -0.00016342916 -2.4784191e-05 -384.71008 0 1146900 -384.71008 -384.71008 4.2640751e-10 -7.2643933e-09 4.7340112e-09 3.8096046e-09 -384.71008 0 1146941 -384.71008 -384.71008 -1.3929477e-08 -1.3098471e-08 -1.7373018e-08 -1.131694e-08 -384.71008 0 Loop time of 1.27637 on 1 procs for 928 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.708609129 -384.710082696 -384.710082696 Force two-norm initial, final = 0.435716 3.30078e-11 Force max component initial, final = 0.395927 2.09037e-11 Final line search alpha, max atom move = 1 2.09037e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1193 | 1.1193 | 1.1193 | 0.0 | 87.69 Neigh | 0.033217 | 0.033217 | 0.033217 | 0.0 | 2.60 Comm | 0.034848 | 0.034848 | 0.034848 | 0.0 | 2.73 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.07 Other | | 0.08794 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146941 -384.66974 -384.66974 126.96069 -80.647982 94.528675 367.00136 -384.66974 0 1147000 -384.67146 -384.67146 -17.540689 -30.752844 -2.537291 -19.331931 -384.67146 0 1147100 -384.67152 -384.67152 1.533197 0.55043978 2.7213319 1.3278192 -384.67152 0 1147200 -384.67152 -384.67152 0.20810808 0.53659911 0.21296467 -0.12523955 -384.67152 0 1147300 -384.67152 -384.67152 -0.23510894 -0.1006831 -0.1749324 -0.42971133 -384.67152 0 1147400 -384.67152 -384.67152 -0.015153353 -0.00079486968 -0.012793893 -0.031871297 -384.67152 0 1147500 -384.67152 -384.67152 2.9633636e-05 0.00020252609 -0.001413862 0.0013002368 -384.67152 0 1147600 -384.67152 -384.67152 0.00075763718 -9.4922293e-06 0.0014716641 0.00081073968 -384.67152 0 1147700 -384.67152 -384.67152 4.3188718e-06 4.3287045e-06 4.3235372e-06 4.3043737e-06 -384.67152 0 1147779 -384.67152 -384.67152 -7.3180008e-09 -7.7323557e-09 -1.9739213e-08 5.5175664e-09 -384.67152 0 Loop time of 1.78861 on 1 procs for 838 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.669738804 -384.67151641 -384.67151641 Force two-norm initial, final = 0.481044 2.72911e-11 Force max component initial, final = 0.441632 2.37557e-11 Final line search alpha, max atom move = 1 2.37557e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.524 | 1.524 | 1.524 | 0.0 | 85.21 Neigh | 0.07592 | 0.07592 | 0.07592 | 0.0 | 4.24 Comm | 0.054759 | 0.054759 | 0.054759 | 0.0 | 3.06 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.05 Other | | 0.1328 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147779 -384.63158 -384.63158 127.95036 -75.967403 91.090461 368.72801 -384.63158 0 1147800 -384.63314 -384.63314 6.4556669 15.086874 -6.4773612 10.757488 -384.63314 0 1147900 -384.63335 -384.63335 -1.4176836 1.295969 -8.4774168 2.928397 -384.63335 0 1148000 -384.63335 -384.63335 0.14943497 0.70294201 0.32471394 -0.57935105 -384.63335 0 1148100 -384.63335 -384.63335 0.063877387 -0.0042730821 0.022432748 0.1734725 -384.63335 0 1148200 -384.63335 -384.63335 -0.00013318369 -0.00030821891 -0.00024413441 0.00015280225 -384.63335 0 1148300 -384.63335 -384.63335 2.0796143e-08 1.9578752e-08 1.641072e-08 2.6398958e-08 -384.63335 0 1148335 -384.63335 -384.63335 -3.1383994e-09 -2.7927029e-09 -5.7026242e-09 -9.1987097e-10 -384.63335 0 Loop time of 0.813339 on 1 procs for 556 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.63158318 -384.633348881 -384.633348881 Force two-norm initial, final = 0.480841 1.28167e-11 Force max component initial, final = 0.443797 6.8645e-12 Final line search alpha, max atom move = 1 6.8645e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68492 | 0.68492 | 0.68492 | 0.0 | 84.21 Neigh | 0.038146 | 0.038146 | 0.038146 | 0.0 | 4.69 Comm | 0.018192 | 0.018192 | 0.018192 | 0.0 | 2.24 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.07 Other | | 0.0714 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148335 -384.59676 -384.59676 119.35445 -67.259074 82.351119 342.97132 -384.59676 0 1148400 -384.59825 -384.59825 27.085573 55.311135 15.760162 10.185423 -384.59825 0 1148500 -384.59827 -384.59827 0.010645615 0.96104753 -0.52184403 -0.40726666 -384.59827 0 1148600 -384.59827 -384.59827 -0.0034773171 -0.0035049761 -0.0075347221 0.00060774676 -384.59827 0 1148700 -384.59827 -384.59827 0.0077401805 0.0069430512 0.012820943 0.0034565477 -384.59827 0 1148778 -384.59827 -384.59827 0.0010334228 0.00095997414 0.0013700126 0.00077028169 -384.59827 0 Loop time of 0.514078 on 1 procs for 443 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 = -384.596761471 -384.598274696 -384.598274696 Force two-norm initial, final = 0.445694 2.33285e-06 Force max component initial, final = 0.412881 1.64949e-06 Final line search alpha, max atom move = 1 1.64949e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42921 | 0.42921 | 0.42921 | 0.0 | 83.49 Neigh | 0.024846 | 0.024846 | 0.024846 | 0.0 | 4.83 Comm | 0.014868 | 0.014868 | 0.014868 | 0.0 | 2.89 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.09 Other | | 0.04458 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148778 -384.56703 -384.56703 103.6527 -55.956176 69.920966 296.99331 -384.56703 0 1148800 -384.56802 -384.56802 18.197659 11.809837 33.558718 9.2244223 -384.56802 0 1148900 -384.56816 -384.56816 -14.796076 -1.651221 -22.99202 -19.744986 -384.56816 0 1149000 -384.56816 -384.56816 -0.75804975 0.051498869 -0.5141671 -1.811481 -384.56816 0 1149100 -384.56816 -384.56816 -0.45304149 -0.29399611 -0.59817407 -0.4669543 -384.56816 0 1149200 -384.56816 -384.56816 -0.010036478 -0.016906482 -0.053131432 0.03992848 -384.56816 0 1149300 -384.56816 -384.56816 0.10888789 0.19417552 0.04712658 0.085361563 -384.56816 0 1149384 -384.56816 -384.56816 -0.02024646 -0.012587146 -0.017185934 -0.030966301 -384.56816 0 Loop time of 1.1726 on 1 procs for 606 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.567033642 -384.568164443 -384.568164443 Force two-norm initial, final = 0.384978 4.68248e-05 Force max component initial, final = 0.357601 3.72819e-05 Final line search alpha, max atom move = 1 3.72819e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0343 | 1.0343 | 1.0343 | 0.0 | 88.20 Neigh | 0.030709 | 0.030709 | 0.030709 | 0.0 | 2.62 Comm | 0.036282 | 0.036282 | 0.036282 | 0.0 | 3.09 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.06 Other | | 0.07056 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149384 -384.5435 -384.5435 83.040297 -43.224926 55.112392 237.23342 -384.5435 0 1149400 -384.54412 -384.54412 -9.2951839 -22.015527 -0.12560635 -5.7444182 -384.54412 0 1149500 -384.54423 -384.54423 5.2612903 9.3694103 12.684935 -6.270474 -384.54423 0 1149600 -384.54423 -384.54423 -0.13011155 0.40069624 -0.10183557 -0.68919532 -384.54423 0 1149700 -384.54423 -384.54423 0.043827122 0.18293452 0.0088959205 -0.060349076 -384.54423 0 1149800 -384.54423 -384.54423 -0.0010289771 -0.026600133 0.014950925 0.0085622766 -384.54423 0 1149900 -384.54423 -384.54423 -6.5719327e-05 -6.5728983e-05 -5.9675888e-05 -7.1753109e-05 -384.54423 0 1150000 -384.54423 -384.54423 -3.1887032e-08 -4.4243027e-08 -6.1436242e-08 1.0018172e-08 -384.54423 0 1150098 -384.54423 -384.54423 6.9870881e-09 1.3819885e-08 7.8707858e-09 -7.2940627e-10 -384.54423 0 Loop time of 1.55391 on 1 procs for 714 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.543504011 -384.544227731 -384.544227731 Force two-norm initial, final = 0.306964 2.42299e-11 Force max component initial, final = 0.285696 1.66472e-11 Final line search alpha, max atom move = 1 1.66472e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3728 | 1.3728 | 1.3728 | 0.0 | 88.34 Neigh | 0.028522 | 0.028522 | 0.028522 | 0.0 | 1.84 Comm | 0.060097 | 0.060097 | 0.060097 | 0.0 | 3.87 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.05 Other | | 0.09161 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150098 -384.52649 -384.52649 60.711087 -28.383146 39.391499 171.12491 -384.52649 0 1150100 -384.52652 -384.52652 -7.8255952 -0.90881927 2.8943427 -25.462309 -384.52652 0 1150200 -384.52687 -384.52687 1.990015 1.2285676 2.7134785 2.0279989 -384.52687 0 1150300 -384.52687 -384.52687 0.15150811 -0.079152431 0.10624447 0.4274323 -384.52687 0 1150400 -384.52687 -384.52687 0.30151651 0.29920515 0.25671306 0.34863131 -384.52687 0 1150500 -384.52687 -384.52687 -0.17253957 -0.039509546 -0.39870626 -0.079402894 -384.52687 0 1150600 -384.52687 -384.52687 -0.0022919138 -0.010184987 -0.0018948744 0.0052041203 -384.52687 0 1150700 -384.52687 -384.52687 -0.0006739102 -0.0010533271 -0.00061439404 -0.00035400948 -384.52687 0 1150800 -384.52687 -384.52687 -9.9093505e-05 -9.1975139e-05 -8.5794078e-05 -0.0001195113 -384.52687 0 1150900 -384.52687 -384.52687 1.5326181e-08 -9.4425728e-08 8.2799426e-08 5.7604845e-08 -384.52687 0 1150993 -384.52687 -384.52687 5.2326041e-09 9.2986415e-09 4.961922e-09 1.4372489e-09 -384.52687 0 Loop time of 1.27409 on 1 procs for 895 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.526492862 -384.526868365 -384.526868365 Force two-norm initial, final = 0.220669 1.29371e-11 Force max component initial, final = 0.206112 1.12018e-11 Final line search alpha, max atom move = 1 1.12018e-11 Iterations, force evaluations = 895 1789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0691 | 1.0691 | 1.0691 | 0.0 | 83.91 Neigh | 0.036791 | 0.036791 | 0.036791 | 0.0 | 2.89 Comm | 0.074521 | 0.074521 | 0.074521 | 0.0 | 5.85 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.07 Other | | 0.09255 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150993 -384.51674 -384.51674 35.133636 -14.995183 22.526138 97.869952 -384.51674 0 1151000 -384.51683 -384.51683 1.7755576 13.364502 -5.025136 -3.0126937 -384.51683 0 1151100 -384.51686 -384.51686 -0.16675889 -0.2730566 -0.71113917 0.48391908 -384.51686 0 1151200 -384.51686 -384.51686 0.069399922 0.12176293 0.2476738 -0.16123696 -384.51686 0 1151300 -384.51686 -384.51686 -0.0019292719 -0.083691375 0.032143877 0.045759683 -384.51686 0 1151395 -384.51686 -384.51686 9.5191155e-05 -0.0034649673 0.0018802021 0.0018703387 -384.51686 0 Loop time of 0.394812 on 1 procs for 402 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.516735682 -384.516863386 -384.516863386 Force two-norm initial, final = 0.126065 8.6789e-06 Force max component initial, final = 0.117892 4.17425e-06 Final line search alpha, max atom move = 1 4.17425e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33633 | 0.33633 | 0.33633 | 0.0 | 85.19 Neigh | 0.014274 | 0.014274 | 0.014274 | 0.0 | 3.62 Comm | 0.011138 | 0.011138 | 0.011138 | 0.0 | 2.82 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.10 Other | | 0.03261 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151395 -384.51493 -384.51493 6.7226912 -4.5618806 4.3414364 20.388518 -384.51493 0 1151400 -384.51493 -384.51493 -26.017335 -31.902435 -34.764393 -11.385177 -384.51493 0 1151500 -384.51494 -384.51494 -0.38326724 -0.57464824 -0.38101049 -0.19414301 -384.51494 0 1151600 -384.51494 -384.51494 0.016902843 -0.015668165 0.043778493 0.022598201 -384.51494 0 1151700 -384.51494 -384.51494 0.0013978663 -0.011170669 0.00324811 0.012116158 -384.51494 0 1151800 -384.51494 -384.51494 -9.7333843e-07 -8.6023981e-06 -8.0200335e-06 1.3702416e-05 -384.51494 0 1151865 -384.51494 -384.51494 -7.0332387e-08 -8.32754e-08 -4.060979e-08 -8.7111969e-08 -384.51494 0 Loop time of 0.558668 on 1 procs for 470 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.51492571 -384.51493682 -384.51493682 Force two-norm initial, final = 0.0272485 1.54253e-10 Force max component initial, final = 0.0245612 1.04939e-10 Final line search alpha, max atom move = 1 1.04939e-10 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49918 | 0.49918 | 0.49918 | 0.0 | 89.35 Neigh | 0.0015109 | 0.0015109 | 0.0015109 | 0.0 | 0.27 Comm | 0.013204 | 0.013204 | 0.013204 | 0.0 | 2.36 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.09 Other | | 0.0442 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151865 -384.52024 -384.52024 -18.118075 10.348073 -11.505304 -53.196993 -384.52024 0 1151900 -384.52028 -384.52028 -0.5294047 -0.22687541 0.10215806 -1.4634968 -384.52028 0 1152000 -384.52028 -384.52028 0.031481693 0.71965467 -1.0550269 0.42981729 -384.52028 0 1152100 -384.52028 -384.52028 0.025094375 0.033389397 0.018031886 0.023861843 -384.52028 0 1152200 -384.52028 -384.52028 -3.5331665e-05 -0.00019009164 0.00037187063 -0.00028777398 -384.52028 0 1152300 -384.52028 -384.52028 8.0649575e-07 5.7772789e-07 1.0544299e-06 7.8732946e-07 -384.52028 0 1152400 -384.52028 -384.52028 2.067743e-09 6.0759438e-09 3.5974397e-09 -3.4701547e-09 -384.52028 0 1152427 -384.52028 -384.52028 -2.3003699e-09 -3.2850796e-09 -2.2724945e-09 -1.3435357e-09 -384.52028 0 Loop time of 0.608902 on 1 procs for 562 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.520241812 -384.520284444 -384.520284444 Force two-norm initial, final = 0.0689763 5.56437e-12 Force max component initial, final = 0.0640849 3.95722e-12 Final line search alpha, max atom move = 1 3.95722e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53705 | 0.53705 | 0.53705 | 0.0 | 88.20 Neigh | 0.0069191 | 0.0069191 | 0.0069191 | 0.0 | 1.14 Comm | 0.013848 | 0.013848 | 0.013848 | 0.0 | 2.27 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.08 Other | | 0.05048 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152427 -384.53303 -384.53303 -43.819921 21.799463 -28.424398 -124.83483 -384.53303 0 1152500 -384.53323 -384.53323 0.70791396 -2.6056304 -0.48235795 5.2117302 -384.53323 0 1152600 -384.53324 -384.53324 0.17186337 0.56005545 0.02501108 -0.069476411 -384.53324 0 1152700 -384.53324 -384.53324 0.20815274 0.25328153 0.30562786 0.065548828 -384.53324 0 1152800 -384.53324 -384.53324 0.049535165 -0.030383893 0.063899873 0.11508952 -384.53324 0 1152900 -384.53324 -384.53324 -0.033330828 -0.1745108 -0.022984154 0.09750247 -384.53324 0 1153000 -384.53324 -384.53324 4.103551e-06 0.00011154478 0.00013831569 -0.00023754982 -384.53324 0 1153100 -384.53324 -384.53324 9.0959287e-07 -1.0512515e-06 2.1831036e-06 1.5969264e-06 -384.53324 0 1153143 -384.53324 -384.53324 -2.9250585e-07 -7.9169767e-07 -5.1033779e-07 4.2451792e-07 -384.53324 0 Loop time of 0.791864 on 1 procs for 716 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.533026683 -384.533238739 -384.533238739 Force two-norm initial, final = 0.161174 1.26738e-09 Force max component initial, final = 0.15038 9.53577e-10 Final line search alpha, max atom move = 1 9.53577e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69863 | 0.69863 | 0.69863 | 0.0 | 88.23 Neigh | 0.015021 | 0.015021 | 0.015021 | 0.0 | 1.90 Comm | 0.019178 | 0.019178 | 0.019178 | 0.0 | 2.42 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.09 Other | | 0.05821 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1153143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153143 -384.55285 -384.55285 -67.098983 33.924591 -43.875302 -191.34624 -384.55285 0 1153200 -384.55334 -384.55334 7.8480754 4.6330377 11.340832 7.570356 -384.55334 0 1153300 -384.55335 -384.55335 -0.7188285 -0.11119492 -1.2148825 -0.83040804 -384.55335 0 1153400 -384.55335 -384.55335 -0.34724854 0.054521192 -0.73367941 -0.36258741 -384.55335 0 1153500 -384.55335 -384.55335 -0.1701283 0.053207456 -0.047849071 -0.51574329 -384.55335 0 1153600 -384.55335 -384.55335 0.0031443491 -0.0050484652 0.0062365254 0.0082449872 -384.55335 0 1153700 -384.55335 -384.55335 0.000410621 0.001396509 -0.00083095469 0.00066630865 -384.55335 0 1153800 -384.55335 -384.55335 1.3668663e-05 1.382022e-05 2.406868e-05 3.1170875e-06 -384.55335 0 1153900 -384.55335 -384.55335 -1.1488347e-07 -1.2550228e-07 -1.1720123e-07 -1.0194689e-07 -384.55335 0 1153991 -384.55335 -384.55335 -3.0321632e-09 3.523519e-10 -8.5459332e-09 -9.0290824e-10 -384.55335 0 Loop time of 1.40761 on 1 procs for 848 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.552848501 -384.553346609 -384.553346609 Force two-norm initial, final = 0.247162 1.66213e-11 Force max component initial, final = 0.230483 1.02929e-11 Final line search alpha, max atom move = 1 1.02929e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2178 | 1.2178 | 1.2178 | 0.0 | 86.51 Neigh | 0.011878 | 0.011878 | 0.011878 | 0.0 | 0.84 Comm | 0.056434 | 0.056434 | 0.056434 | 0.0 | 4.01 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.07 Other | | 0.1204 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1153991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153991 -384.5789 -384.5789 -86.453348 47.13007 -58.086091 -248.40402 -384.5789 0 1154000 -384.57951 -384.57951 8.3390553 -37.548592 46.282623 16.283135 -384.57951 0 1154100 -384.57976 -384.57976 -1.6376822 -4.0328151 0.43869269 -1.3189241 -384.57976 0 1154200 -384.57976 -384.57976 0.74270813 0.73978309 1.0122899 0.47605146 -384.57976 0 1154300 -384.57976 -384.57976 0.31578902 0.10083755 0.72944491 0.11708458 -384.57976 0 1154400 -384.57976 -384.57976 0.28345845 0.41886479 0.30888268 0.12262789 -384.57976 0 1154500 -384.57976 -384.57976 -0.0034737165 -0.0040719046 -0.0029461582 -0.0034030866 -384.57976 0 1154563 -384.57976 -384.57976 -1.7560681e-06 1.8925739e-05 -5.0924201e-05 2.6730258e-05 -384.57976 0 Loop time of 1.32365 on 1 procs for 572 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.578903007 -384.579757799 -384.579757799 Force two-norm initial, final = 0.321916 7.34949e-08 Force max component initial, final = 0.299175 6.13253e-08 Final line search alpha, max atom move = 1 6.13253e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.116 | 1.116 | 1.116 | 0.0 | 84.31 Neigh | 0.027095 | 0.027095 | 0.027095 | 0.0 | 2.05 Comm | 0.049939 | 0.049939 | 0.049939 | 0.0 | 3.77 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.05 Other | | 0.1298 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154563 -384.61102 -384.61102 -104.7465 56.597129 -71.703284 -299.13334 -384.61102 0 1154600 -384.61217 -384.61217 41.807213 63.68119 21.342879 40.397571 -384.61217 0 1154700 -384.61226 -384.61226 -0.61608949 -0.98719425 -0.90434622 0.043272007 -384.61226 0 1154800 -384.61227 -384.61227 0.076268928 0.07926195 0.16682634 -0.017281502 -384.61227 0 1154900 -384.61227 -384.61227 0.059496704 0.042847969 0.071631384 0.06401076 -384.61227 0 1155000 -384.61227 -384.61227 -0.0029273285 -0.0025249955 -0.0036748796 -0.0025821102 -384.61227 0 1155100 -384.61227 -384.61227 -1.7393012e-05 -0.00012923558 -0.00014469963 0.00022175618 -384.61227 0 1155200 -384.61227 -384.61227 -4.4476297e-07 -2.1835372e-06 1.2859989e-06 -4.3675061e-07 -384.61227 0 1155300 -384.61227 -384.61227 -5.931079e-09 4.9466893e-10 -4.7422108e-09 -1.3545695e-08 -384.61227 0 1155302 -384.61227 -384.61227 -6.0759261e-10 -1.4730885e-09 -1.2319838e-09 8.8229452e-10 -384.61227 0 Loop time of 1.22205 on 1 procs for 739 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.611019105 -384.612266657 -384.612266657 Force two-norm initial, final = 0.38802 5.32198e-12 Force max component initial, final = 0.360217 1.77327e-12 Final line search alpha, max atom move = 1 1.77327e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0201 | 1.0201 | 1.0201 | 0.0 | 83.47 Neigh | 0.03436 | 0.03436 | 0.03436 | 0.0 | 2.81 Comm | 0.041897 | 0.041897 | 0.041897 | 0.0 | 3.43 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.08 Other | | 0.1246 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155302 -384.64784 -384.64784 -117.67069 63.228543 -81.457829 -334.7828 -384.64784 0 1155400 -384.64939 -384.64939 -1.3632991 -3.5222926 -1.1115691 0.54396456 -384.64939 0 1155500 -384.64941 -384.64941 -0.037126436 0.045263097 -0.047069167 -0.10957324 -384.64941 0 1155600 -384.64941 -384.64941 0.38514521 0.25766152 0.15665178 0.74112231 -384.64941 0 1155700 -384.64941 -384.64941 -0.00010692399 -0.013751746 0.10271656 -0.089285584 -384.64941 0 1155800 -384.64941 -384.64941 -0.002923437 -0.004238778 -0.0022979064 -0.0022336266 -384.64941 0 1155900 -384.64941 -384.64941 9.0868083e-06 -3.7835357e-05 -7.2509772e-05 0.00013760555 -384.64941 0 1156000 -384.64941 -384.64941 1.6562127e-08 1.1591617e-07 1.3560726e-08 -7.9790517e-08 -384.64941 0 1156100 -384.64941 -384.64941 -8.5771384e-10 -1.0136518e-09 3.8573212e-09 -5.4168109e-09 -384.64941 0 1156149 -384.64941 -384.64941 5.3988473e-11 -3.3210483e-10 -2.5410846e-10 7.481787e-10 -384.64941 0 Loop time of 1.4315 on 1 procs for 847 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.647835648 -384.649409904 -384.649409904 Force two-norm initial, final = 0.434552 1.71433e-12 Force max component initial, final = 0.403071 9.00912e-13 Final line search alpha, max atom move = 1 9.00912e-13 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2027 | 1.2027 | 1.2027 | 0.0 | 84.01 Neigh | 0.049479 | 0.049479 | 0.049479 | 0.0 | 3.46 Comm | 0.058388 | 0.058388 | 0.058388 | 0.0 | 4.08 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.016736 | 0.016736 | 0.016736 | 0.0 | 1.17 Other | | 0.1041 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156149 -384.68653 -384.68653 -120.45642 70.160689 -86.19388 -345.33607 -384.68653 0 1156200 -384.68815 -384.68815 2.3738869 6.5010386 5.5229686 -4.9023464 -384.68815 0 1156300 -384.68823 -384.68823 1.083506 1.2721786 1.0645728 0.91376651 -384.68823 0 1156400 -384.68824 -384.68824 -0.15571958 -0.075270617 -0.10038343 -0.29150468 -384.68824 0 1156500 -384.68824 -384.68824 0.026124534 -0.012467573 0.074675103 0.016166073 -384.68824 0 1156600 -384.68824 -384.68824 -0.027287515 -0.030238315 -0.019882974 -0.031741257 -384.68824 0 1156700 -384.68824 -384.68824 -3.4276379e-06 0.00036608798 -8.6382221e-05 -0.00028998867 -384.68824 0 1156800 -384.68824 -384.68824 2.2178473e-05 1.7260633e-05 2.6029469e-05 2.3245318e-05 -384.68824 0 1156900 -384.68824 -384.68824 -6.0245901e-07 -1.6536372e-07 -9.6541164e-07 -6.7660167e-07 -384.68824 0 1157000 -384.68824 -384.68824 -1.5882188e-09 -1.9154326e-09 -1.8889547e-09 -9.6026899e-10 -384.68824 0 1157016 -384.68824 -384.68824 -4.7337077e-09 -6.9221141e-09 -6.74403e-09 -5.3497908e-10 -384.68824 0 Loop time of 1.95675 on 1 procs for 867 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.686525501 -384.688237763 -384.688237763 Force two-norm initial, final = 0.450207 1.64153e-11 Force max component initial, final = 0.415692 8.32871e-12 Final line search alpha, max atom move = 1 8.32871e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6499 | 1.6499 | 1.6499 | 0.0 | 84.32 Neigh | 0.076145 | 0.076145 | 0.076145 | 0.0 | 3.89 Comm | 0.028243 | 0.028243 | 0.028243 | 0.0 | 1.44 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.05 Other | | 0.2012 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157016 -384.72439 -384.72439 -115.24139 72.781293 -87.0378 -331.46767 -384.72439 0 1157100 -384.72595 -384.72595 4.3730074 -1.0780629 -11.457991 25.655076 -384.72595 0 1157200 -384.726 -384.726 0.41197076 5.6001646 -8.6291139 4.2648616 -384.726 0 1157300 -384.726 -384.726 0.75687869 0.63729599 1.3583633 0.27497682 -384.726 0 1157400 -384.726 -384.726 -0.010069151 0.094506902 0.21222158 -0.33693594 -384.726 0 1157500 -384.726 -384.726 0.00037009328 -0.00057225432 0.0015244022 0.00015813196 -384.726 0 1157600 -384.726 -384.726 8.9573185e-07 1.6394605e-05 1.4780095e-05 -2.8487504e-05 -384.726 0 1157700 -384.726 -384.726 5.4279131e-09 2.2707524e-08 -1.3569041e-08 7.1452559e-09 -384.726 0 1157731 -384.726 -384.726 -1.0221064e-09 -5.1081651e-09 -2.7307238e-09 4.7725697e-09 -384.726 0 Loop time of 0.924682 on 1 procs for 715 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.724394172 -384.725996518 -384.725996518 Force two-norm initial, final = 0.43481 1.30115e-11 Force max component initial, final = 0.398917 6.14487e-12 Final line search alpha, max atom move = 1 6.14487e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76541 | 0.76541 | 0.76541 | 0.0 | 82.78 Neigh | 0.054318 | 0.054318 | 0.054318 | 0.0 | 5.87 Comm | 0.021485 | 0.021485 | 0.021485 | 0.0 | 2.32 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.08 Other | | 0.08258 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 93 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157731 -384.75744 -384.75744 -98.252815 72.113431 -81.363633 -285.50824 -384.75744 0 1157800 -384.75862 -384.75862 -18.944852 -7.2105237 -26.561294 -23.062738 -384.75862 0 1157900 -384.75864 -384.75864 -0.037985992 -0.41375009 0.25142047 0.048371649 -384.75864 0 1158000 -384.75864 -384.75864 0.69964057 0.94097633 1.5081041 -0.35015874 -384.75864 0 1158100 -384.75864 -384.75864 -0.0096123348 -0.0037637908 -0.053563614 0.028490401 -384.75864 0 1158174 -384.75864 -384.75864 0.00028610244 -0.00038693105 0.0018799331 -0.00063469471 -384.75864 0 Loop time of 0.480984 on 1 procs for 443 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 = -384.757435055 -384.758643306 -384.758643306 Force two-norm initial, final = 0.37908 4.25147e-06 Force max component initial, final = 0.343541 2.26194e-06 Final line search alpha, max atom move = 1 2.26194e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39113 | 0.39113 | 0.39113 | 0.0 | 81.32 Neigh | 0.035308 | 0.035308 | 0.035308 | 0.0 | 7.34 Comm | 0.014503 | 0.014503 | 0.014503 | 0.0 | 3.02 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.09 Other | | 0.03951 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158174 -384.78146 -384.78146 -70.032185 63.764052 -68.644837 -205.21577 -384.78146 0 1158200 -384.78201 -384.78201 30.163939 30.062562 5.3787295 55.050525 -384.78201 0 1158300 -384.7821 -384.7821 -1.4964442 -2.2601107 -5.1338312 2.9046094 -384.7821 0 1158400 -384.7821 -384.7821 0.64857848 -0.50975485 1.998828 0.45666225 -384.7821 0 1158500 -384.7821 -384.7821 0.81230176 0.90096507 -0.24543413 1.7813743 -384.7821 0 1158600 -384.7821 -384.7821 0.010874205 0.0039849012 0.019580107 0.0090576063 -384.7821 0 1158700 -384.7821 -384.7821 -3.9215631e-05 -0.00036167115 0.0002306008 1.3423453e-05 -384.7821 0 1158800 -384.7821 -384.7821 -2.6199547e-06 -2.6738142e-06 -1.9135839e-06 -3.2724659e-06 -384.7821 0 1158900 -384.7821 -384.7821 2.0412855e-08 2.2478424e-08 1.983591e-08 1.8924231e-08 -384.7821 0 1158956 -384.7821 -384.7821 3.4436241e-10 1.3887693e-09 -1.1598119e-09 8.0412983e-10 -384.7821 0 Loop time of 0.969424 on 1 procs for 782 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.781463765 -384.78210377 -384.78210377 Force two-norm initial, final = 0.279703 5.64615e-12 Force max component initial, final = 0.24689 1.67025e-12 Final line search alpha, max atom move = 1 1.67025e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82958 | 0.82958 | 0.82958 | 0.0 | 85.57 Neigh | 0.023422 | 0.023422 | 0.023422 | 0.0 | 2.42 Comm | 0.022574 | 0.022574 | 0.022574 | 0.0 | 2.33 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.08 Other | | 0.09293 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158956 -384.79277 -384.79277 -32.288926 46.327571 -47.824075 -95.370275 -384.79277 0 1159000 -384.79292 -384.79292 -2.0639477 -3.6828917 0.29507692 -2.8040282 -384.79292 0 1159100 -384.79292 -384.79292 0.77789111 1.9798509 0.74268237 -0.38885992 -384.79292 0 1159200 -384.79292 -384.79292 0.11617998 0.11817452 0.3076723 -0.077306889 -384.79292 0 1159300 -384.79292 -384.79292 0.11889994 0.09014757 0.36862883 -0.10207657 -384.79292 0 1159400 -384.79292 -384.79292 0.0089430798 0.025580923 0.055222452 -0.053974136 -384.79292 0 1159489 -384.79292 -384.79292 -0.010527929 -0.00041089665 -0.0049310736 -0.026241817 -384.79292 0 Loop time of 0.621304 on 1 procs for 533 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.792770906 -384.792924466 -384.792924466 Force two-norm initial, final = 0.143749 3.29263e-05 Force max component initial, final = 0.114725 3.15693e-05 Final line search alpha, max atom move = 1 3.15693e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54489 | 0.54489 | 0.54489 | 0.0 | 87.70 Neigh | 0.012241 | 0.012241 | 0.012241 | 0.0 | 1.97 Comm | 0.015551 | 0.015551 | 0.015551 | 0.0 | 2.50 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.08 Other | | 0.048 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159489 -384.78882 -384.78882 12.540314 25.585983 -25.513086 37.548044 -384.78882 0 1159500 -384.78886 -384.78886 -21.463117 -2.4208703 -22.910412 -39.058068 -384.78886 0 1159600 -384.78887 -384.78887 -0.52683195 -0.6817628 -0.25665291 -0.64208013 -384.78887 0 1159700 -384.78887 -384.78887 -0.42670504 -0.73899491 -0.030180787 -0.51093941 -384.78887 0 1159800 -384.78887 -384.78887 -0.18651377 -0.0071437921 -0.36276374 -0.18963378 -384.78887 0 1159900 -384.78887 -384.78887 -0.025408017 -0.016385245 -0.035037999 -0.024800808 -384.78887 0 1160000 -384.78887 -384.78887 -0.0013741566 0.00020940995 -0.0026804499 -0.0016514297 -384.78887 0 1160100 -384.78887 -384.78887 -0.00085333619 -0.0019450287 -0.00010568306 -0.0005092968 -384.78887 0 1160200 -384.78887 -384.78887 -1.3108901e-07 -2.7862602e-05 2.6353383e-05 1.1159521e-06 -384.78887 0 1160300 -384.78887 -384.78887 1.0565358e-08 7.0152576e-09 1.8839475e-08 5.8413423e-09 -384.78887 0 1160388 -384.78887 -384.78887 6.9620103e-09 4.1965129e-09 1.0235869e-08 6.4536493e-09 -384.78887 0 Loop time of 1.24703 on 1 procs for 899 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.788823562 -384.788868456 -384.788868456 Force two-norm initial, final = 0.065303 1.58085e-11 Force max component initial, final = 0.0451661 1.23135e-11 Final line search alpha, max atom move = 1 1.23135e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0918 | 1.0918 | 1.0918 | 0.0 | 87.56 Neigh | 0.004611 | 0.004611 | 0.004611 | 0.0 | 0.37 Comm | 0.043514 | 0.043514 | 0.043514 | 0.0 | 3.49 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.0022013 | 0.0022013 | 0.0022013 | 0.0 | 0.18 Other | | 0.1047 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160388 -384.76832 -384.76832 63.454912 6.4628701 3.9595073 179.94236 -384.76832 0 1160400 -384.76871 -384.76871 -3.5388117 -24.84695 5.1994982 9.0310167 -384.76871 0 1160500 -384.76878 -384.76878 2.8456245 6.36618 4.8947623 -2.7240687 -384.76878 0 1160600 -384.76879 -384.76879 0.040974249 -0.13033346 0.067361448 0.18589476 -384.76879 0 1160700 -384.76879 -384.76879 0.035354102 0.0037128954 0.16547929 -0.063129876 -384.76879 0 1160800 -384.76879 -384.76879 0.00052227445 0.0078443587 0.001129009 -0.0074065443 -384.76879 0 1160900 -384.76879 -384.76879 -6.3630546e-08 -2.1055131e-06 -2.0083575e-06 3.922979e-06 -384.76879 0 1161000 -384.76879 -384.76879 -1.020887e-08 3.7839024e-08 -1.6592379e-07 9.7458152e-08 -384.76879 0 1161034 -384.76879 -384.76879 -3.1387652e-09 2.1645045e-09 -4.5341248e-09 -7.0466754e-09 -384.76879 0 Loop time of 1.5069 on 1 procs for 646 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.768323602 -384.768785608 -384.768785608 Force two-norm initial, final = 0.22475 1.85627e-11 Force max component initial, final = 0.216455 8.47572e-12 Final line search alpha, max atom move = 1 8.47572e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.285 | 1.285 | 1.285 | 0.0 | 85.27 Neigh | 0.050805 | 0.050805 | 0.050805 | 0.0 | 3.37 Comm | 0.067302 | 0.067302 | 0.067302 | 0.0 | 4.47 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.05 Other | | 0.1029 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 51 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161034 -384.73452 -384.73452 105.93841 -14.573283 29.206012 303.18251 -384.73452 0 1161100 -384.73573 -384.73573 5.469303 44.444451 -19.988539 -8.0480033 -384.73573 0 1161200 -384.73576 -384.73576 -0.95736316 -2.1847224 -0.43404788 -0.25331924 -384.73576 0 1161300 -384.73576 -384.73576 0.33088302 0.59484721 -0.31168467 0.70948652 -384.73576 0 1161400 -384.73576 -384.73576 0.43610992 0.1168946 1.2201857 -0.028750528 -384.73576 0 1161500 -384.73576 -384.73576 0.16267846 -0.23904968 0.31168912 0.41539595 -384.73576 0 1161600 -384.73576 -384.73576 0.040287595 -0.022539591 0.068115418 0.075286958 -384.73576 0 1161700 -384.73576 -384.73576 0.036617842 -0.0049641497 0.038392759 0.076424917 -384.73576 0 1161800 -384.73576 -384.73576 0.00027142044 0.0011139484 0.0003535284 -0.00065321543 -384.73576 0 1161900 -384.73576 -384.73576 3.8383849e-05 0.00089515344 -0.00053225709 -0.0002477448 -384.73576 0 1162000 -384.73576 -384.73576 3.4394765e-07 6.2563592e-07 -3.8623866e-08 4.4483089e-07 -384.73576 0 1162100 -384.73576 -384.73576 4.35027e-09 3.0165499e-08 9.1754853e-09 -2.6290174e-08 -384.73576 0 1162154 -384.73576 -384.73576 8.6700243e-09 8.5630418e-09 8.3849179e-09 9.0621132e-09 -384.73576 0 Loop time of 1.75852 on 1 procs for 1120 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.734515527 -384.735761404 -384.735761404 Force two-norm initial, final = 0.379968 2.70698e-11 Force max component initial, final = 0.364735 1.09003e-11 Final line search alpha, max atom move = 1 1.09003e-11 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.528 | 1.528 | 1.528 | 0.0 | 86.89 Neigh | 0.068932 | 0.068932 | 0.068932 | 0.0 | 3.92 Comm | 0.034584 | 0.034584 | 0.034584 | 0.0 | 1.97 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.06 Other | | 0.1257 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162154 -384.69192 -384.69192 136.58752 -32.583087 48.182727 394.16293 -384.69192 0 1162200 -384.69389 -384.69389 22.85223 44.586675 -0.39859136 24.368608 -384.69389 0 1162300 -384.69396 -384.69396 14.310804 12.621798 18.26141 12.049206 -384.69396 0 1162400 -384.69397 -384.69397 0.28713126 0.088787766 0.28813661 0.48446941 -384.69397 0 1162500 -384.69397 -384.69397 0.58152305 0.64721117 0.24954198 0.847816 -384.69397 0 1162600 -384.69397 -384.69397 -0.026275948 -0.022619403 -0.016022089 -0.040186353 -384.69397 0 1162667 -384.69397 -384.69397 0.0025254446 -0.00069847767 0.0050250365 0.0032497751 -384.69397 0 Loop time of 0.97566 on 1 procs for 513 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.691915086 -384.69397051 -384.69397051 Force two-norm initial, final = 0.496168 2.14898e-05 Force max component initial, final = 0.47426 6.04718e-06 Final line search alpha, max atom move = 1 6.04718e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81046 | 0.81046 | 0.81046 | 0.0 | 83.07 Neigh | 0.068736 | 0.068736 | 0.068736 | 0.0 | 7.05 Comm | 0.033317 | 0.033317 | 0.033317 | 0.0 | 3.41 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.06 Other | | 0.06243 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 71 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162667 -384.64498 -384.64498 154.83824 -46.008592 61.314437 449.20886 -384.64498 0 1162700 -384.64737 -384.64737 -6.9537396 -8.9334675 -8.6515843 -3.276167 -384.64737 0 1162800 -384.64757 -384.64757 -2.6767147 -4.8229345 -2.5426469 -0.66456263 -384.64757 0 1162900 -384.64759 -384.64759 -0.27906404 -0.14212421 -0.20073295 -0.49433496 -384.64759 0 1163000 -384.64759 -384.64759 -0.10325509 -0.055548357 -0.14558662 -0.10863028 -384.64759 0 1163100 -384.64759 -384.64759 0.0087391056 0.0070651012 0.010496061 0.0086561551 -384.64759 0 1163200 -384.64759 -384.64759 0.00010670025 0.00036041721 -4.138344e-05 1.0669796e-06 -384.64759 0 1163300 -384.64759 -384.64759 2.2900109e-05 5.4270767e-05 -2.9662369e-05 4.4091929e-05 -384.64759 0 1163400 -384.64759 -384.64759 4.9333115e-06 4.9046462e-06 4.992524e-06 4.9027642e-06 -384.64759 0 1163439 -384.64759 -384.64759 8.4363839e-08 1.0639488e-07 1.0205368e-07 4.4642963e-08 -384.64759 0 Loop time of 1.72048 on 1 procs for 772 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.644982185 -384.647586145 -384.647586145 Force two-norm initial, final = 0.567047 1.8636e-10 Force max component initial, final = 0.540603 1.28103e-10 Final line search alpha, max atom move = 1 1.28103e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4332 | 1.4332 | 1.4332 | 0.0 | 83.30 Neigh | 0.067493 | 0.067493 | 0.067493 | 0.0 | 3.92 Comm | 0.040893 | 0.040893 | 0.040893 | 0.0 | 2.38 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.05 Other | | 0.1778 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163439 -384.59802 -384.59802 159.2797 -53.919403 67.132314 464.6262 -384.59802 0 1163500 -384.60069 -384.60069 1.0646534 -0.60172447 3.9496744 -0.15398978 -384.60069 0 1163600 -384.60077 -384.60077 -0.57897293 -0.057376161 -0.40527594 -1.2742667 -384.60077 0 1163700 -384.60077 -384.60077 0.6327652 0.51620808 0.97776694 0.40432056 -384.60077 0 1163800 -384.60077 -384.60077 -0.052824134 -0.30930988 0.11110972 0.039727756 -384.60077 0 1163900 -384.60077 -384.60077 0.0094781453 0.0092456018 0.0085297684 0.010659066 -384.60077 0 1164000 -384.60077 -384.60077 0.00020309601 0.00036210743 0.00032467674 -7.7496149e-05 -384.60077 0 1164100 -384.60077 -384.60077 3.8204443e-05 -0.00016637927 -2.6548748e-05 0.00030754135 -384.60077 0 1164200 -384.60077 -384.60077 -1.3696139e-09 2.8359742e-09 -4.3131811e-09 -2.6316349e-09 -384.60077 0 1164287 -384.60077 -384.60077 5.4795809e-10 1.9421528e-09 1.7463084e-10 -4.7290937e-10 -384.60077 0 Loop time of 1.47303 on 1 procs for 848 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.59801888 -384.600766621 -384.600766621 Force two-norm initial, final = 0.587737 3.33062e-12 Force max component initial, final = 0.559292 2.33901e-12 Final line search alpha, max atom move = 1 2.33901e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2311 | 1.2311 | 1.2311 | 0.0 | 83.57 Neigh | 0.093035 | 0.093035 | 0.093035 | 0.0 | 6.32 Comm | 0.041992 | 0.041992 | 0.041992 | 0.0 | 2.85 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.06 Other | | 0.1059 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164287 -384.62443 -384.62443 -78.823268 -28.291194 16.287331 -224.46594 -384.62443 0 1164300 -384.62501 -384.62501 -30.860498 -18.641618 -24.100653 -49.839224 -384.62501 0 1164400 -384.62512 -384.62512 -3.4138319 -9.0415204 -5.5706598 4.3706845 -384.62512 0 1164500 -384.62512 -384.62512 0.26936844 0.07690522 0.87331977 -0.14211967 -384.62512 0 1164600 -384.62512 -384.62512 0.016592391 -0.057017901 0.075477354 0.031317719 -384.62512 0 1164700 -384.62512 -384.62512 -0.012012019 -0.014287941 -0.030007589 0.0082594738 -384.62512 0 1164800 -384.62512 -384.62512 -8.672682e-06 -2.7376265e-06 -1.3795129e-05 -9.4852905e-06 -384.62512 0 1164900 -384.62512 -384.62512 -2.7235455e-08 -2.2661222e-08 -1.9906974e-08 -3.913817e-08 -384.62512 0 1164937 -384.62512 -384.62512 8.909652e-10 -2.415633e-09 2.0747824e-09 3.0137462e-09 -384.62512 0 Loop time of 1.43957 on 1 procs for 650 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.624426179 -384.625121935 -384.625121935 Force two-norm initial, final = 0.282054 5.5709e-12 Force max component initial, final = 0.27027 3.62903e-12 Final line search alpha, max atom move = 1 3.62903e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.218 | 1.218 | 1.218 | 0.0 | 84.61 Neigh | 0.097945 | 0.097945 | 0.097945 | 0.0 | 6.80 Comm | 0.033368 | 0.033368 | 0.033368 | 0.0 | 2.32 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.05 Other | | 0.08934 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164937 -384.57959 -384.57959 147.87432 -60.331212 74.114604 429.83958 -384.57959 0 1165000 -384.58191 -384.58191 -7.3532893 -11.258837 -5.9457231 -4.8553076 -384.58191 0 1165100 -384.58194 -384.58194 1.2135083 1.12009 0.40567512 2.1147596 -384.58194 0 1165200 -384.58194 -384.58194 0.61541328 0.38293388 1.2502832 0.21302274 -384.58194 0 1165300 -384.58194 -384.58194 -0.45999993 -0.52261004 -0.42082508 -0.43656467 -384.58194 0 1165400 -384.58194 -384.58194 0.055613034 0.07085789 0.017660188 0.078321023 -384.58194 0 1165500 -384.58194 -384.58194 0.14004988 0.17245709 0.088377887 0.15931465 -384.58194 0 1165600 -384.58194 -384.58194 0.01845801 0.038514713 0.0091685412 0.0076907745 -384.58194 0 1165626 -384.58194 -384.58194 0.091421329 0.0761978 0.14383579 0.054230392 -384.58194 0 Loop time of 1.13366 on 1 procs for 689 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.579592862 -384.58194206 -384.58194206 Force two-norm initial, final = 0.547342 0.000216601 Force max component initial, final = 0.51748 0.000173195 Final line search alpha, max atom move = 1 0.000173195 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91817 | 0.91817 | 0.91817 | 0.0 | 80.99 Neigh | 0.039302 | 0.039302 | 0.039302 | 0.0 | 3.47 Comm | 0.053525 | 0.053525 | 0.053525 | 0.0 | 4.72 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.07 Other | | 0.1217 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165626 -384.54021 -384.54021 138.51015 -54.394194 69.683089 400.24155 -384.54021 0 1165700 -384.54218 -384.54218 -5.2637805 -2.6478224 -4.3296616 -8.8138576 -384.54218 0 1165800 -384.54222 -384.54222 -0.94418892 -1.7824345 0.34203818 -1.3921705 -384.54222 0 1165900 -384.54222 -384.54222 -0.25734515 -0.4586742 0.11537166 -0.4287329 -384.54222 0 1166000 -384.54222 -384.54222 0.087360241 0.41808115 -0.13263758 -0.023362843 -384.54222 0 1166100 -384.54222 -384.54222 -0.00038993019 0.0089970173 -0.090352518 0.08018571 -384.54222 0 1166200 -384.54222 -384.54222 -0.0035661437 -0.0061372458 -0.002814239 -0.0017469462 -384.54222 0 1166300 -384.54222 -384.54222 -6.2207786e-05 0.00012785493 -0.00011239948 -0.0002020788 -384.54222 0 1166400 -384.54222 -384.54222 1.8267131e-08 2.210241e-08 2.9707045e-08 2.9919376e-09 -384.54222 0 1166413 -384.54222 -384.54222 7.4380844e-10 1.1219282e-08 2.8966069e-09 -1.1884463e-08 -384.54222 0 Loop time of 1.75346 on 1 procs for 787 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.540209612 -384.542219669 -384.542219669 Force two-norm initial, final = 0.509189 3.54243e-11 Force max component initial, final = 0.481965 1.43092e-11 Final line search alpha, max atom move = 1 1.43092e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4512 | 1.4512 | 1.4512 | 0.0 | 82.76 Neigh | 0.11228 | 0.11228 | 0.11228 | 0.0 | 6.40 Comm | 0.025485 | 0.025485 | 0.025485 | 0.0 | 1.45 Output | 0.024601 | 0.024601 | 0.024601 | 0.0 | 1.40 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.05 Other | | 0.1391 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166413 -384.50641 -384.50641 120.98573 -47.189874 60.962812 349.18425 -384.50641 0 1166500 -384.50791 -384.50791 12.245221 9.117778 5.7179553 21.899929 -384.50791 0 1166600 -384.50793 -384.50793 0.027207845 0.51974411 -0.27854835 -0.15957223 -384.50793 0 1166700 -384.50793 -384.50793 0.077775312 -0.16755651 0.15045784 0.25042461 -384.50793 0 1166790 -384.50793 -384.50793 0.00091374652 0.0011051759 -0.001512754 0.0031488176 -384.50793 0 Loop time of 0.799146 on 1 procs for 377 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.50640694 -384.507932455 -384.507932455 Force two-norm initial, final = 0.444083 2.13482e-05 Force max component initial, final = 0.420582 5.7681e-06 Final line search alpha, max atom move = 1 5.7681e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61805 | 0.61805 | 0.61805 | 0.0 | 77.34 Neigh | 0.094517 | 0.094517 | 0.094517 | 0.0 | 11.83 Comm | 0.028303 | 0.028303 | 0.028303 | 0.0 | 3.54 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.05 Other | | 0.05783 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166790 -384.47908 -384.47908 99.104889 -38.106789 50.002589 285.41887 -384.47908 0 1166800 -384.47987 -384.47987 -102.14628 -138.78053 16.010329 -183.66865 -384.47987 0 1166900 -384.48009 -384.48009 -4.0316868 -6.4898863 -2.5461436 -3.0590305 -384.48009 0 1167000 -384.4801 -384.4801 -0.0200899 0.62515602 0.21762932 -0.90305504 -384.4801 0 1167100 -384.4801 -384.4801 0.46976365 0.59099558 0.43068767 0.38760771 -384.4801 0 1167200 -384.4801 -384.4801 -0.73961745 -0.70500213 -0.38402113 -1.1298291 -384.4801 0 1167300 -384.4801 -384.4801 -0.27755047 -0.26207892 -0.48891795 -0.08165454 -384.4801 0 1167366 -384.4801 -384.4801 -0.042504186 -0.085739063 0.033061719 -0.074835215 -384.4801 0 Loop time of 1.01055 on 1 procs for 576 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.479078559 -384.480100471 -384.480100471 Force two-norm initial, final = 0.362865 0.000155895 Force max component initial, final = 0.343851 0.000103321 Final line search alpha, max atom move = 1 0.000103321 Iterations, force evaluations = 576 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83704 | 0.83704 | 0.83704 | 0.0 | 82.83 Neigh | 0.062446 | 0.062446 | 0.062446 | 0.0 | 6.18 Comm | 0.051846 | 0.051846 | 0.051846 | 0.0 | 5.13 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.07 Other | | 0.05843 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167366 -384.45873 -384.45873 74.39178 -28.151446 37.616887 213.7099 -384.45873 0 1167400 -384.45926 -384.45926 -10.909994 -27.812661 24.114613 -29.031936 -384.45926 0 1167500 -384.45931 -384.45931 -0.50708818 -1.1643184 0.0025658691 -0.359512 -384.45931 0 1167600 -384.45931 -384.45931 0.082301961 0.27591542 0.6464943 -0.67550383 -384.45931 0 1167700 -384.45931 -384.45931 -0.02744972 -0.2587179 0.24624771 -0.069878973 -384.45931 0 1167800 -384.45931 -384.45931 0.036373645 -0.020689977 0.099615794 0.030195117 -384.45931 0 1167886 -384.45931 -384.45931 0.00096852244 0.0023166221 0.0013173441 -0.00072839893 -384.45931 0 Loop time of 0.878799 on 1 procs for 520 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.458733394 -384.459312148 -384.459312148 Force two-norm initial, final = 0.271658 5.09014e-06 Force max component initial, final = 0.257507 2.79198e-06 Final line search alpha, max atom move = 1 2.79198e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77509 | 0.77509 | 0.77509 | 0.0 | 88.20 Neigh | 0.024892 | 0.024892 | 0.024892 | 0.0 | 2.83 Comm | 0.018989 | 0.018989 | 0.018989 | 0.0 | 2.16 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.07 Other | | 0.05907 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167886 -384.44532 -384.44532 49.488834 -16.212384 24.705021 139.97387 -384.44532 0 1167900 -384.44552 -384.44552 -12.999568 -7.7567977 -18.604034 -12.637871 -384.44552 0 1168000 -384.44556 -384.44556 -3.8808655 -1.8174276 -4.2566568 -5.5685121 -384.44556 0 1168100 -384.44557 -384.44557 0.029026062 0.069080781 0.077443814 -0.059446409 -384.44557 0 1168200 -384.44557 -384.44557 -0.12035287 -0.13099273 -0.0018004973 -0.22826539 -384.44557 0 1168300 -384.44557 -384.44557 0.0056944157 -0.0014278327 -0.086779515 0.10529059 -384.44557 0 1168400 -384.44557 -384.44557 0.00092528013 0.012652713 0.0046111893 -0.014488062 -384.44557 0 1168500 -384.44557 -384.44557 0.0017349219 0.001228033 0.0018403913 0.0021363415 -384.44557 0 1168582 -384.44557 -384.44557 0.00015934862 -0.00043459444 0.00078613497 0.00012650532 -384.44557 0 Loop time of 0.922728 on 1 procs for 696 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.445316411 -384.445565227 -384.445565227 Force two-norm initial, final = 0.177549 1.11525e-06 Force max component initial, final = 0.168683 9.47451e-07 Final line search alpha, max atom move = 1 9.47451e-07 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79999 | 0.79999 | 0.79999 | 0.0 | 86.70 Neigh | 0.014777 | 0.014777 | 0.014777 | 0.0 | 1.60 Comm | 0.024108 | 0.024108 | 0.024108 | 0.0 | 2.61 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.09 Other | | 0.08283 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168582 -384.43969 -384.43969 20.908992 -8.5091376 9.825356 61.410758 -384.43969 0 1168600 -384.43973 -384.43973 -6.6148349 -9.77419 -3.6943905 -6.3759242 -384.43973 0 1168700 -384.43974 -384.43974 -0.081656217 0.2099147 -0.18784761 -0.26703574 -384.43974 0 1168800 -384.43974 -384.43974 -0.10266773 -0.51187985 0.26186885 -0.057992174 -384.43974 0 1168900 -384.43974 -384.43974 -0.020144055 0.0097306581 -0.079296221 0.0091333983 -384.43974 0 1169000 -384.43974 -384.43974 -0.00031551443 0.0021586343 0.0032933123 -0.0063984899 -384.43974 0 1169100 -384.43974 -384.43974 -0.000475532 -0.00044108925 -0.00059018915 -0.00039531761 -384.43974 0 1169200 -384.43974 -384.43974 -6.769449e-06 -4.9078297e-06 -1.2992086e-05 -2.408431e-06 -384.43974 0 1169300 -384.43974 -384.43974 -1.4064584e-06 -1.2036299e-06 -1.7674532e-06 -1.2482922e-06 -384.43974 0 1169374 -384.43974 -384.43974 -4.7829449e-09 -1.4904687e-09 -8.6519746e-09 -4.2063913e-09 -384.43974 0 Loop time of 1.11905 on 1 procs for 792 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.439687666 -384.439741041 -384.439741041 Force two-norm initial, final = 0.0780935 1.25227e-11 Force max component initial, final = 0.0740132 1.04279e-11 Final line search alpha, max atom move = 1 1.04279e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98971 | 0.98971 | 0.98971 | 0.0 | 88.44 Neigh | 0.0078716 | 0.0078716 | 0.0078716 | 0.0 | 0.70 Comm | 0.022913 | 0.022913 | 0.022913 | 0.0 | 2.05 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.08 Other | | 0.09751 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1169374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169374 -384.44134 -384.44134 -5.5137069 3.615456 -2.502424 -17.654153 -384.44134 0 1169400 -384.44135 -384.44135 -2.5195855 -0.75144022 -4.0934633 -2.7138532 -384.44135 0 1169500 -384.44135 -384.44135 0.35566696 0.20426842 0.85859248 0.0041399977 -384.44135 0 1169600 -384.44135 -384.44135 0.44346913 1.0519834 -0.12871651 0.4071405 -384.44135 0 1169700 -384.44135 -384.44135 0.25834048 0.34168201 0.011770979 0.42156844 -384.44135 0 1169800 -384.44135 -384.44135 -0.0043123476 -0.0025180719 -0.0095068538 -0.00091211732 -384.44135 0 1169900 -384.44135 -384.44135 -0.0004356193 0.00030486386 -0.00021027938 -0.0014014424 -384.44135 0 1170000 -384.44135 -384.44135 -1.4591859e-05 -2.2330022e-05 6.6095873e-06 -2.8055141e-05 -384.44135 0 1170100 -384.44135 -384.44135 7.5095089e-07 5.9961162e-07 7.9396176e-07 8.5927929e-07 -384.44135 0 1170200 -384.44135 -384.44135 -3.3260319e-11 -1.8955041e-09 -1.0201342e-09 2.8158574e-09 -384.44135 0 1170214 -384.44135 -384.44135 1.888073e-10 3.5665645e-10 -2.2286632e-10 4.3263177e-10 -384.44135 0 Loop time of 1.71896 on 1 procs for 840 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.441339651 -384.441349418 -384.441349418 Force two-norm initial, final = 0.0234344 1.09846e-12 Force max component initial, final = 0.0212779 5.21438e-13 Final line search alpha, max atom move = 1 5.21438e-13 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5553 | 1.5553 | 1.5553 | 0.0 | 90.48 Neigh | 0.0025179 | 0.0025179 | 0.0025179 | 0.0 | 0.15 Comm | 0.069964 | 0.069964 | 0.069964 | 0.0 | 4.07 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.05 Other | | 0.09009 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1170214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170214 -384.45041 -384.45041 -32.046253 13.280387 -15.922038 -93.497109 -384.45041 0 1170300 -384.45053 -384.45053 0.49758447 0.73788166 0.80886078 -0.053989046 -384.45053 0 1170400 -384.45053 -384.45053 -0.42083431 -0.72765982 -0.35796639 -0.17687672 -384.45053 0 1170500 -384.45053 -384.45053 -0.26532179 -0.44721912 -0.51266591 0.16391965 -384.45053 0 1170600 -384.45053 -384.45053 -0.089616268 -0.24805697 -0.024201453 0.0034096163 -384.45053 0 1170700 -384.45053 -384.45053 -0.068576354 -0.23844172 -0.0092543535 0.041967008 -384.45053 0 1170800 -384.45053 -384.45053 -0.029946971 -0.079476726 -0.020602126 0.010237939 -384.45053 0 1170900 -384.45053 -384.45053 -0.026862642 -0.024771149 -0.018234685 -0.03758209 -384.45053 0 1171000 -384.45053 -384.45053 -0.014525263 -0.014155456 -0.019291819 -0.010128512 -384.45053 0 1171100 -384.45053 -384.45053 0.00054688648 0.00053223907 0.0005495788 0.00055884156 -384.45053 0 1171200 -384.45053 -384.45053 -3.0671909e-05 -3.2053212e-05 -2.3763936e-05 -3.6198578e-05 -384.45053 0 1171300 -384.45053 -384.45053 -3.9882367e-08 -1.9499583e-07 -1.5550995e-07 2.3085869e-07 -384.45053 0 1171346 -384.45053 -384.45053 -5.9012204e-10 -2.6509702e-08 -1.4472906e-08 3.9212242e-08 -384.45053 0 Loop time of 2.09908 on 1 procs for 1132 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.450413369 -384.450532832 -384.450532832 Force two-norm initial, final = 0.118969 7.10044e-11 Force max component initial, final = 0.112687 4.72617e-11 Final line search alpha, max atom move = 1 4.72617e-11 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9107 | 1.9107 | 1.9107 | 0.0 | 91.03 Neigh | 0.0080822 | 0.0080822 | 0.0080822 | 0.0 | 0.39 Comm | 0.047415 | 0.047415 | 0.047415 | 0.0 | 2.26 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.06 Other | | 0.1314 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171346 -384.46697 -384.46697 -58.08199 21.477374 -29.24813 -166.47521 -384.46697 0 1171400 -384.46733 -384.46733 0.84504786 4.1004063 1.2302924 -2.7955551 -384.46733 0 1171500 -384.46734 -384.46734 0.004033544 -0.013924626 -0.059432717 0.085457974 -384.46734 0 1171600 -384.46734 -384.46734 -0.062155393 -0.064129103 -0.15812454 0.035787461 -384.46734 0 1171700 -384.46734 -384.46734 -0.046827376 -0.045199361 -0.045486066 -0.049796702 -384.46734 0 1171800 -384.46734 -384.46734 -0.0019598529 0.00050525222 -0.0011229096 -0.0052619014 -384.46734 0 1171900 -384.46734 -384.46734 -5.173412e-06 -4.8056857e-06 -4.3124312e-06 -6.4021191e-06 -384.46734 0 1172000 -384.46734 -384.46734 -1.7756065e-07 -3.07246e-07 -9.1442547e-08 -1.3399341e-07 -384.46734 0 1172068 -384.46734 -384.46734 4.9713048e-10 2.3540685e-10 3.9554601e-10 8.604386e-10 -384.46734 0 Loop time of 1.05571 on 1 procs for 722 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.466965234 -384.467335967 -384.467335967 Force two-norm initial, final = 0.211488 3.54652e-12 Force max component initial, final = 0.200632 1.03703e-12 Final line search alpha, max atom move = 1 1.03703e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92416 | 0.92416 | 0.92416 | 0.0 | 87.54 Neigh | 0.011583 | 0.011583 | 0.011583 | 0.0 | 1.10 Comm | 0.02163 | 0.02163 | 0.02163 | 0.0 | 2.05 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.07 Other | | 0.09741 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172068 -384.49032 -384.49032 -80.486879 32.019969 -41.099323 -232.38128 -384.49032 0 1172100 -384.49099 -384.49099 7.3852953 9.0130742 10.274986 2.8678253 -384.49099 0 1172129 -384.49137 -384.49137 5.8151366 5.5798409 12.992904 -1.1273357 -384.49137 0 Loop time of 0.161491 on 1 procs for 61 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.490322255 -384.491370052 -384.491370052 Force two-norm initial, final = 0.29566 0.0174077 Force max component initial, final = 0.280029 0.0156551 Final line search alpha, max atom move = 3.05176e-05 4.77755e-07 Iterations, force evaluations = 61 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12164 | 0.12164 | 0.12164 | 0.0 | 75.32 Neigh | 0.016779 | 0.016779 | 0.016779 | 0.0 | 10.39 Comm | 0.015798 | 0.015798 | 0.015798 | 0.0 | 9.78 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.05 Other | | 0.00716 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1172129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172129 -384.52067 -384.52067 -95.81442 45.174902 -38.656047 -293.96212 -384.52067 0 1172200 -384.52228 -384.52228 14.283541 19.148856 -4.7521646 28.453931 -384.52228 0 1172300 -384.52233 -384.52233 -0.17543166 -0.25647041 -1.6507377 1.3809131 -384.52233 0 1172400 -384.52233 -384.52233 0.11570422 -0.30020334 0.80717313 -0.15985714 -384.52233 0 1172500 -384.52233 -384.52233 0.0098598748 0.046858126 0.051114891 -0.068393393 -384.52233 0 1172600 -384.52233 -384.52233 -9.4262612e-05 -9.9867398e-05 -8.9930183e-05 -9.2990256e-05 -384.52233 0 1172700 -384.52233 -384.52233 2.951174e-06 1.0660308e-06 4.4887278e-06 3.2987635e-06 -384.52233 0 1172800 -384.52233 -384.52233 1.544047e-08 2.1075862e-08 9.6155117e-09 1.5630035e-08 -384.52233 0 1172871 -384.52233 -384.52233 -2.1963561e-09 2.0972615e-09 3.8932802e-09 -1.257961e-08 -384.52233 0 Loop time of 1.37957 on 1 procs for 742 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.520668582 -384.522326212 -384.522326212 Force two-norm initial, final = 0.372233 1.61194e-11 Force max component initial, final = 0.354179 1.5158e-11 Final line search alpha, max atom move = 1 1.5158e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1365 | 1.1365 | 1.1365 | 0.0 | 82.38 Neigh | 0.050019 | 0.050019 | 0.050019 | 0.0 | 3.63 Comm | 0.050681 | 0.050681 | 0.050681 | 0.0 | 3.67 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.06 Other | | 0.1414 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172871 -384.55768 -384.55768 -121.04812 44.538881 -60.619071 -347.06416 -384.55768 0 1172900 -384.55919 -384.55919 3.5445876 25.964795 -46.861594 31.530561 -384.55919 0 1173000 -384.55934 -384.55934 13.869079 19.793013 0.074256842 21.739966 -384.55934 0 1173100 -384.55934 -384.55934 0.15851064 -0.1502801 0.16191585 0.46389617 -384.55934 0 1173200 -384.55934 -384.55934 0.21796703 -0.022390909 0.58055773 0.095734268 -384.55934 0 1173300 -384.55934 -384.55934 0.084166389 0.10939442 0.13208141 0.011023336 -384.55934 0 1173400 -384.55934 -384.55934 0.0008461343 -0.00052923532 0.00031850815 0.0027491301 -384.55934 0 1173500 -384.55934 -384.55934 1.1347432e-05 3.1495616e-05 5.1187352e-06 -2.5720542e-06 -384.55934 0 1173600 -384.55934 -384.55934 4.3115292e-09 6.4169292e-07 -6.9670549e-07 6.7947159e-08 -384.55934 0 1173650 -384.55934 -384.55934 -2.0748715e-09 -1.1376197e-09 -7.2948518e-11 -5.0140464e-09 -384.55934 0 Loop time of 1.13958 on 1 procs for 779 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.557680565 -384.559343503 -384.559343503 Force two-norm initial, final = 0.440885 2.51785e-11 Force max component initial, final = 0.418079 6.04071e-12 Final line search alpha, max atom move = 0.5 3.02035e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99212 | 0.99212 | 0.99212 | 0.0 | 87.06 Neigh | 0.028294 | 0.028294 | 0.028294 | 0.0 | 2.48 Comm | 0.037827 | 0.037827 | 0.037827 | 0.0 | 3.32 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.07 Other | | 0.08039 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173650 -384.59905 -384.59905 -133.70927 49.301487 -66.697087 -383.7322 -384.59905 0 1173700 -384.60103 -384.60103 -6.1469688 -18.873789 -3.2669558 3.699838 -384.60103 0 1173800 -384.60111 -384.60111 3.9195761 5.5619046 3.5228183 2.6740055 -384.60111 0 1173900 -384.60111 -384.60111 0.70903562 0.84417469 0.31972964 0.96320253 -384.60111 0 1174000 -384.60111 -384.60111 0.18112455 0.38268817 0.18228382 -0.021598338 -384.60111 0 1174100 -384.60111 -384.60111 0.00034884538 -0.0028333837 0.0080926978 -0.0042127779 -384.60111 0 1174200 -384.60111 -384.60111 0.00027781745 0.00013587286 0.00065889819 3.8681293e-05 -384.60111 0 1174300 -384.60111 -384.60111 1.9355802e-05 1.9881627e-05 2.0410664e-05 1.7775114e-05 -384.60111 0 1174400 -384.60111 -384.60111 -3.9375255e-07 -3.5788214e-07 -3.4029214e-07 -4.8308338e-07 -384.60111 0 1174422 -384.60111 -384.60111 3.5290236e-11 4.744513e-10 5.4165862e-10 -9.1023921e-10 -384.60111 0 Loop time of 1.24468 on 1 procs for 772 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.599046348 -384.601111878 -384.601111878 Force two-norm initial, final = 0.487575 3.71268e-12 Force max component initial, final = 0.462147 1.0964e-12 Final line search alpha, max atom move = 1 1.0964e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0653 | 1.0653 | 1.0653 | 0.0 | 85.59 Neigh | 0.0482 | 0.0482 | 0.0482 | 0.0 | 3.87 Comm | 0.037748 | 0.037748 | 0.037748 | 0.0 | 3.03 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.07 Other | | 0.09239 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174422 -384.64334 -384.64334 -139.65804 51.298875 -69.114877 -401.15813 -384.64334 0 1174500 -384.6456 -384.6456 -2.1669225 -20.770475 2.387761 11.881946 -384.6456 0 1174600 -384.64564 -384.64564 -0.67777926 0.42792267 -1.7644084 -0.69685207 -384.64564 0 1174700 -384.64564 -384.64564 0.82452952 0.46900257 1.4216645 0.5829215 -384.64564 0 1174800 -384.64564 -384.64564 0.14073723 0.1452317 0.18990935 0.087070656 -384.64564 0 1174900 -384.64564 -384.64564 0.46753509 0.54913199 0.41552365 0.43794963 -384.64564 0 1175000 -384.64564 -384.64564 0.012482414 0.0087274122 0.016879796 0.011840033 -384.64564 0 1175100 -384.64564 -384.64564 0.0016848767 -0.0062117816 0.01572578 -0.0044593683 -384.64564 0 1175200 -384.64564 -384.64564 -2.7233791e-07 -3.9969235e-05 4.4734426e-05 -5.5822045e-06 -384.64564 0 1175300 -384.64564 -384.64564 -9.4997363e-09 2.2095745e-08 -2.1797056e-08 -2.8797898e-08 -384.64564 0 1175400 -384.64564 -384.64564 1.7534765e-09 -4.3053572e-09 6.217514e-09 3.3482725e-09 -384.64564 0 1175457 -384.64564 -384.64564 1.5685261e-09 1.091031e-09 1.6101326e-09 2.0044147e-09 -384.64564 0 Loop time of 2.17261 on 1 procs for 1035 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.643343615 -384.645636657 -384.645636657 Force two-norm initial, final = 0.509771 3.55269e-12 Force max component initial, final = 0.483016 2.41382e-12 Final line search alpha, max atom move = 1 2.41382e-12 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9132 | 1.9132 | 1.9132 | 0.0 | 88.06 Neigh | 0.079572 | 0.079572 | 0.079572 | 0.0 | 3.66 Comm | 0.083666 | 0.083666 | 0.083666 | 0.0 | 3.85 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 0.05 Other | | 0.0948 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175457 -384.68749 -384.68749 -135.56499 52.566802 -66.321476 -392.9403 -384.68749 0 1175477 -384.6896 -384.6896 0.7938498 11.801624 -18.161047 8.7409724 -384.6896 0 Loop time of 0.0387478 on 1 procs for 20 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.687492966 -384.689595952 -384.689595952 Force two-norm initial, final = 0.499637 0.0367102 Force max component initial, final = 0.473006 0.021857 Final line search alpha, max atom move = 6.98119e-06 1.52588e-07 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028835 | 0.028835 | 0.028835 | 0.0 | 74.42 Neigh | 0.0059345 | 0.0059345 | 0.0059345 | 0.0 | 15.32 Comm | 0.0013106 | 0.0013106 | 0.0013106 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.08 Other | | 0.002638 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175477 -384.7277 -384.7277 -120.91038 55.169983 -75.769536 -342.13158 -384.7277 0 1175500 -384.72951 -384.72951 -9.3126096 -32.056982 45.171194 -41.052041 -384.72951 0 1175600 -384.73032 -384.73032 7.8455781 9.7928223 8.1493953 5.5945166 -384.73032 0 1175700 -384.73034 -384.73034 1.650942 1.6411126 2.0406333 1.2710799 -384.73034 0 1175800 -384.73034 -384.73034 1.4729959 0.15398706 2.1392086 2.125792 -384.73034 0 1175900 -384.73035 -384.73035 0.16927659 0.19682999 0.21958858 0.09141121 -384.73035 0 1176000 -384.73035 -384.73035 0.089908229 0.11515656 -0.077097048 0.23166517 -384.73035 0 1176100 -384.73035 -384.73035 0.064571224 0.053712071 0.16758274 -0.027581141 -384.73035 0 1176200 -384.73035 -384.73035 0.0018251554 -0.10321774 0.048784459 0.059908744 -384.73035 0 1176300 -384.73035 -384.73035 -2.0185628e-05 0.0002066608 3.8181685e-05 -0.00030539937 -384.73035 0 1176400 -384.73035 -384.73035 5.762674e-06 6.2879468e-07 -3.4800638e-06 2.0139291e-05 -384.73035 0 1176464 -384.73035 -384.73035 -2.3912162e-06 -3.2517263e-06 -1.3925453e-06 -2.5293771e-06 -384.73035 0 Loop time of 1.75273 on 1 procs for 987 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.727696049 -384.730345542 -384.730345542 Force two-norm initial, final = 0.442343 5.64316e-09 Force max component initial, final = 0.411751 3.91159e-09 Final line search alpha, max atom move = 1 3.91159e-09 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4886 | 1.4886 | 1.4886 | 0.0 | 84.93 Neigh | 0.056819 | 0.056819 | 0.056819 | 0.0 | 3.24 Comm | 0.033856 | 0.033856 | 0.033856 | 0.0 | 1.93 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.02 Modify | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.07 Other | | 0.172 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176464 -384.76164 -384.76164 -98.176742 30.908062 -43.290293 -282.148 -384.76164 0 1176500 -384.7627 -384.7627 -70.370801 -43.054444 -63.28954 -104.76842 -384.7627 0 1176600 -384.76316 -384.76316 -1.0761436 -1.5428051 -0.86292031 -0.82270541 -384.76316 0 1176700 -384.76316 -384.76316 0.09606694 -0.030423706 0.14921949 0.16940503 -384.76316 0 1176800 -384.76316 -384.76316 0.037208302 -0.010529047 0.092403735 0.029750219 -384.76316 0 1176900 -384.76316 -384.76316 -0.0022212782 -9.669007e-05 0.0017116181 -0.0082787628 -384.76316 0 1177000 -384.76316 -384.76316 -0.0094647085 -0.0066204499 -0.014249907 -0.0075237685 -384.76316 0 1177100 -384.76316 -384.76316 -0.0008257694 -0.00075522724 0.0028583265 -0.0045804074 -384.76316 0 1177104 -384.76316 -384.76316 -0.002205505 -0.0032444792 -0.0018577218 -0.0015143139 -384.76316 0 Loop time of 1.19614 on 1 procs for 640 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.761644138 -384.763163045 -384.763163045 Force two-norm initial, final = 0.357475 4.91941e-06 Force max component initial, final = 0.339492 3.90253e-06 Final line search alpha, max atom move = 1 3.90253e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.049 | 1.049 | 1.049 | 0.0 | 87.70 Neigh | 0.063926 | 0.063926 | 0.063926 | 0.0 | 5.34 Comm | 0.021658 | 0.021658 | 0.021658 | 0.0 | 1.81 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.06 Other | | 0.0607 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177104 -384.78302 -384.78302 -61.638474 13.961897 -21.877118 -177.0002 -384.78302 0 1177200 -384.78349 -384.78349 -0.14105357 1.9130942 0.33787321 -2.6741282 -384.78349 0 1177300 -384.7835 -384.7835 0.78035893 0.43491958 1.2666971 0.63946013 -384.7835 0 1177400 -384.7835 -384.7835 0.10349117 -1.0729181 1.2600761 0.12331549 -384.7835 0 1177500 -384.7835 -384.7835 -0.036473552 0.055305562 -0.12786056 -0.036865657 -384.7835 0 1177600 -384.7835 -384.7835 8.4274539e-06 -8.9955522e-05 0.00063825052 -0.00052301264 -384.7835 0 1177700 -384.7835 -384.7835 2.390287e-07 3.3235801e-06 -2.8171132e-06 2.1061925e-07 -384.7835 0 1177800 -384.7835 -384.7835 8.4379113e-08 -1.1976616e-07 2.4883774e-07 1.2406576e-07 -384.7835 0 1177900 -384.7835 -384.7835 -1.4313499e-08 -1.266617e-08 -1.1063407e-08 -1.9210922e-08 -384.7835 0 1177924 -384.7835 -384.7835 1.1589614e-10 3.3928735e-10 1.884936e-10 -1.8009254e-10 -384.7835 0 Loop time of 1.02133 on 1 procs for 820 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.783023652 -384.783498292 -384.783498292 Force two-norm initial, final = 0.223135 1.16593e-12 Force max component initial, final = 0.212941 4.08095e-13 Final line search alpha, max atom move = 1 4.08095e-13 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84405 | 0.84405 | 0.84405 | 0.0 | 82.64 Neigh | 0.070059 | 0.070059 | 0.070059 | 0.0 | 6.86 Comm | 0.038729 | 0.038729 | 0.038729 | 0.0 | 3.79 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.07 Other | | 0.06759 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177924 -384.78927 -384.78927 -18.437039 -9.0949715 3.9131963 -50.129343 -384.78927 0 1178000 -384.78933 -384.78933 3.8918607 1.685499 1.7522857 8.2377974 -384.78933 0 1178100 -384.78933 -384.78933 0.30296112 0.28510459 0.80394008 -0.1801613 -384.78933 0 1178200 -384.78933 -384.78933 0.10354664 0.40750363 -0.067600682 -0.029263037 -384.78933 0 1178300 -384.78933 -384.78933 0.017941828 -0.14021427 0.10171032 0.092329431 -384.78933 0 1178400 -384.78933 -384.78933 0.00059764813 0.0018512832 0.0010886096 -0.0011469484 -384.78933 0 1178445 -384.78933 -384.78933 -0.0082384731 0.040283106 -0.028608143 -0.036390383 -384.78933 0 Loop time of 1.02263 on 1 procs for 521 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789270892 -384.789328285 -384.789328285 Force two-norm initial, final = 0.0648106 7.51217e-05 Force max component initial, final = 0.0603026 4.84564e-05 Final line search alpha, max atom move = 1 4.84564e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91728 | 0.91728 | 0.91728 | 0.0 | 89.70 Neigh | 0.019489 | 0.019489 | 0.019489 | 0.0 | 1.91 Comm | 0.013813 | 0.013813 | 0.013813 | 0.0 | 1.35 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.05 Other | | 0.0714 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178445 -384.77929 -384.77929 30.120536 -29.061872 30.472585 88.950893 -384.77929 0 1178500 -384.77941 -384.77941 0.29692379 -3.4918659 -1.1949745 5.5776117 -384.77941 0 1178600 -384.77942 -384.77942 -0.94977485 -1.2378557 -0.65812573 -0.95334314 -384.77942 0 1178700 -384.77942 -384.77942 -0.05861717 -0.046807148 -0.060984667 -0.068059696 -384.77942 0 1178800 -384.77942 -384.77942 0.0014668316 0.0015822204 0.0019477374 0.00087053707 -384.77942 0 1178900 -384.77942 -384.77942 -1.942407e-06 6.0888277e-05 -1.3766603e-05 -5.2948895e-05 -384.77942 0 1178945 -384.77942 -384.77942 0.00020805686 0.00017671933 0.00021669756 0.0002307537 -384.77942 0 Loop time of 0.876539 on 1 procs for 500 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.779285827 -384.779419458 -384.779419458 Force two-norm initial, final = 0.122553 4.37793e-07 Force max component initial, final = 0.107 2.77561e-07 Final line search alpha, max atom move = 1 2.77561e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76616 | 0.76616 | 0.76616 | 0.0 | 87.41 Neigh | 0.029255 | 0.029255 | 0.029255 | 0.0 | 3.34 Comm | 0.030386 | 0.030386 | 0.030386 | 0.0 | 3.47 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.06 Other | | 0.05011 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1178945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178945 -384.75484 -384.75484 75.135855 -47.052955 55.679668 216.78085 -384.75484 0 1179000 -384.75547 -384.75547 7.8338461 3.9835751 12.098558 7.4194056 -384.75547 0 1179100 -384.7555 -384.7555 -3.3756072 -4.7810286 -4.1160337 -1.2297594 -384.7555 0 1179200 -384.7555 -384.7555 0.52839235 0.4255052 0.41095311 0.74871873 -384.7555 0 1179300 -384.7555 -384.7555 0.00132975 0.013151733 -0.0074763801 -0.0016861024 -384.7555 0 1179400 -384.7555 -384.7555 0.0030305937 0.020457916 0.0093050028 -0.020671138 -384.7555 0 1179500 -384.7555 -384.7555 0.00037873296 0.00046545152 0.00033112276 0.00033962459 -384.7555 0 1179600 -384.7555 -384.7555 5.0860392e-05 0.00035236594 5.569656e-05 -0.00025548133 -384.7555 0 1179700 -384.7555 -384.7555 -6.8203418e-06 -8.1604583e-06 -5.9044537e-06 -6.3961135e-06 -384.7555 0 1179750 -384.7555 -384.7555 -1.2948401e-08 -3.7350841e-09 -1.3916453e-08 -2.1193667e-08 -384.7555 0 Loop time of 1.64569 on 1 procs for 805 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.754836028 -384.755497946 -384.755497946 Force two-norm initial, final = 0.284211 3.31095e-11 Force max component initial, final = 0.260779 2.54922e-11 Final line search alpha, max atom move = 1 2.54922e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4114 | 1.4114 | 1.4114 | 0.0 | 85.76 Neigh | 0.060701 | 0.060701 | 0.060701 | 0.0 | 3.69 Comm | 0.035424 | 0.035424 | 0.035424 | 0.0 | 2.15 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.05 Other | | 0.1372 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179750 -384.72068 -384.72068 107.02928 -64.276591 73.148839 312.21559 -384.72068 0 1179800 -384.72197 -384.72197 11.410788 -2.1606613 9.0743814 27.318643 -384.72197 0 1179900 -384.72201 -384.72201 -0.3955961 0.055544299 0.0014939648 -1.2438266 -384.72201 0 1180000 -384.72201 -384.72201 -0.3445163 -0.61502261 0.094221333 -0.51274763 -384.72201 0 1180100 -384.72201 -384.72201 -0.051040327 -0.093328602 -0.16990479 0.11011241 -384.72201 0 1180200 -384.72201 -384.72201 0.019338568 0.029924815 0.097072442 -0.068981552 -384.72201 0 1180300 -384.72201 -384.72201 0.0048100506 -0.094161127 0.087192054 0.021399225 -384.72201 0 1180400 -384.72201 -384.72201 0.00014917064 -0.0064004204 0.015625028 -0.0087770958 -384.72201 0 1180500 -384.72201 -384.72201 -0.00043492286 0.0012100209 -0.0015117763 -0.0010030132 -384.72201 0 1180600 -384.72201 -384.72201 -0.00017140242 -0.00010643427 -0.00022884521 -0.00017892779 -384.72201 0 1180700 -384.72201 -384.72201 -1.313464e-06 -9.8669177e-06 -1.0762983e-06 7.002824e-06 -384.72201 0 1180800 -384.72201 -384.72201 7.3471991e-08 6.9727547e-08 6.9503076e-08 8.1185349e-08 -384.72201 0 1180896 -384.72201 -384.72201 7.5268795e-09 -4.7221276e-09 1.5912615e-08 1.1390151e-08 -384.72201 0 Loop time of 2.2505 on 1 procs for 1146 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.720681054 -384.722007545 -384.722007545 Force two-norm initial, final = 0.40646 2.42827e-11 Force max component initial, final = 0.375624 1.91458e-11 Final line search alpha, max atom move = 1 1.91458e-11 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9807 | 1.9807 | 1.9807 | 0.0 | 88.01 Neigh | 0.026094 | 0.026094 | 0.026094 | 0.0 | 1.16 Comm | 0.044576 | 0.044576 | 0.044576 | 0.0 | 1.98 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0011566 | 0.0011566 | 0.0011566 | 0.0 | 0.05 Other | | 0.1977 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180896 -384.68122 -384.68122 126.97548 -73.166675 82.49005 371.60306 -384.68122 0 1180900 -384.68145 -384.68145 -99.257106 -178.21338 -236.36446 116.80652 -384.68145 0 1181000 -384.68304 -384.68304 -0.75565957 0.81193057 -5.2088534 2.1299441 -384.68304 0 1181100 -384.68306 -384.68306 -0.0031938354 -0.34312309 0.25603701 0.077504567 -384.68306 0 1181200 -384.68306 -384.68306 -0.024781722 -0.034529425 -0.027438726 -0.012377017 -384.68306 0 1181241 -384.68306 -384.68306 -0.00095595723 0.0028361804 -0.0010721392 -0.0046319128 -384.68306 0 Loop time of 0.399276 on 1 procs for 345 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 = -384.681218656 -384.683058749 -384.683058749 Force two-norm initial, final = 0.481773 9.97671e-06 Force max component initial, final = 0.447144 5.57256e-06 Final line search alpha, max atom move = 1 5.57256e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32563 | 0.32563 | 0.32563 | 0.0 | 81.56 Neigh | 0.02862 | 0.02862 | 0.02862 | 0.0 | 7.17 Comm | 0.011953 | 0.011953 | 0.011953 | 0.0 | 2.99 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.09 Other | | 0.03262 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181241 -384.63974 -384.63974 137.71229 -71.419821 86.094418 398.46228 -384.63974 0 1181300 -384.6417 -384.6417 22.241169 30.870629 48.050859 -12.197979 -384.6417 0 1181400 -384.6418 -384.6418 -1.255168 0.024071796 -1.928168 -1.8614079 -384.6418 0 1181500 -384.6418 -384.6418 0.5330553 0.39397702 -0.0013677655 1.2065566 -384.6418 0 1181600 -384.6418 -384.6418 -2.076051 -3.647348 -0.58877009 -1.9920349 -384.6418 0 1181700 -384.6418 -384.6418 1.1201319e-05 0.027844194 -0.007782119 -0.020028471 -384.6418 0 1181774 -384.6418 -384.6418 0.00030340198 0.012147326 -0.012159314 0.00092219429 -384.6418 0 Loop time of 0.616844 on 1 procs for 533 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 = -384.639736278 -384.641797816 -384.641797816 Force two-norm initial, final = 0.514191 2.11114e-05 Force max component initial, final = 0.479557 1.4636e-05 Final line search alpha, max atom move = 1 1.4636e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51769 | 0.51769 | 0.51769 | 0.0 | 83.93 Neigh | 0.031048 | 0.031048 | 0.031048 | 0.0 | 5.03 Comm | 0.017441 | 0.017441 | 0.017441 | 0.0 | 2.83 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.09 Other | | 0.05001 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181774 -384.60003 -384.60003 135.25474 -67.57858 82.806336 390.53648 -384.60003 0 1181800 -384.60179 -384.60179 -10.766629 14.107664 -7.2728609 -39.134691 -384.60179 0 1181900 -384.60198 -384.60198 -1.9478412 0.64550108 -4.3130612 -2.1759635 -384.60198 0 1182000 -384.60198 -384.60198 -0.90729786 -0.83584558 0.25881565 -2.1448637 -384.60198 0 1182100 -384.60198 -384.60198 -0.65577654 -1.2927154 0.58608416 -1.2606984 -384.60198 0 1182200 -384.60198 -384.60198 -0.30873255 -0.21104091 -0.34331027 -0.37184648 -384.60198 0 1182300 -384.60198 -384.60198 -0.0041873168 -0.01308076 0.032937493 -0.032418683 -384.60198 0 1182400 -384.60198 -384.60198 -0.00048583654 -0.0004297218 -0.0012630831 0.0002352953 -384.60198 0 1182412 -384.60198 -384.60198 -0.0018519017 0.008602637 -0.002996733 -0.011161609 -384.60198 0 Loop time of 0.885027 on 1 procs for 638 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.600030225 -384.601983255 -384.601983255 Force two-norm initial, final = 0.502899 1.78158e-05 Force max component initial, final = 0.47012 1.34342e-05 Final line search alpha, max atom move = 1 1.34342e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77053 | 0.77053 | 0.77053 | 0.0 | 87.06 Neigh | 0.022941 | 0.022941 | 0.022941 | 0.0 | 2.59 Comm | 0.019477 | 0.019477 | 0.019477 | 0.0 | 2.20 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.08 Other | | 0.07124 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182412 -384.56439 -384.56439 123.97847 -59.982033 74.742053 357.17538 -384.56439 0 1182500 -384.566 -384.566 5.6753178 1.0095436 9.2949548 6.7214549 -384.566 0 1182600 -384.56601 -384.56601 -0.45974792 -0.36582315 -0.55860224 -0.45481838 -384.56601 0 1182700 -384.56601 -384.56601 -0.061482876 -0.034933448 -0.1075646 -0.041950584 -384.56601 0 1182800 -384.56601 -384.56601 -8.7492227e-07 6.2678454e-06 -9.6524538e-06 7.5984154e-07 -384.56601 0 1182900 -384.56601 -384.56601 4.2965743e-09 1.3910462e-08 1.4295404e-09 -2.4502795e-09 -384.56601 0 1183000 -384.56601 -384.56601 -2.9590866e-09 -9.3425977e-10 -7.9035166e-09 -3.9483387e-11 -384.56601 0 1183040 -384.56601 -384.56601 -3.6871822e-09 -8.4014881e-10 -7.3978154e-09 -2.8235824e-09 -384.56601 0 Loop time of 1.33471 on 1 procs for 628 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.564393445 -384.56601477 -384.56601477 Force two-norm initial, final = 0.459192 1.05569e-11 Force max component initial, final = 0.430055 8.90871e-12 Final line search alpha, max atom move = 1 8.90871e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1384 | 1.1384 | 1.1384 | 0.0 | 85.29 Neigh | 0.051089 | 0.051089 | 0.051089 | 0.0 | 3.83 Comm | 0.019175 | 0.019175 | 0.019175 | 0.0 | 1.44 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.05 Other | | 0.1253 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183040 -384.53432 -384.53432 106.33635 -49.954313 63.356159 305.6072 -384.53432 0 1183100 -384.53548 -384.53548 22.671669 21.045474 16.243525 30.726008 -384.53548 0 1183200 -384.53551 -384.53551 2.8745199 2.8807125 2.9575897 2.7852576 -384.53551 0 1183300 -384.53551 -384.53551 0.63021569 0.65479138 0.50350206 0.73235364 -384.53551 0 1183400 -384.53551 -384.53551 0.05358644 0.074507838 0.060013525 0.026237958 -384.53551 0 1183500 -384.53551 -384.53551 -0.0099721709 -0.013978031 -0.0078162388 -0.008122243 -384.53551 0 1183600 -384.53551 -384.53551 -0.0012584302 -0.0015135956 -0.0016685495 -0.00059314551 -384.53551 0 1183618 -384.53551 -384.53551 -0.010740703 -0.0090526556 -0.012407939 -0.010761515 -384.53551 0 Loop time of 1.19231 on 1 procs for 578 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.534322611 -384.535507201 -384.535507201 Force two-norm initial, final = 0.392388 2.28941e-05 Force max component initial, final = 0.368042 1.4945e-05 Final line search alpha, max atom move = 1 1.4945e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9972 | 0.9972 | 0.9972 | 0.0 | 83.64 Neigh | 0.022826 | 0.022826 | 0.022826 | 0.0 | 1.91 Comm | 0.034765 | 0.034765 | 0.034765 | 0.0 | 2.92 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.06 Other | | 0.1367 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183618 -384.51073 -384.51073 84.400084 -38.555774 49.843021 241.91301 -384.51073 0 1183700 -384.51145 -384.51145 -5.3735063 2.3565212 -5.4804763 -12.996564 -384.51145 0 1183800 -384.51147 -384.51147 -0.40338954 -0.82674739 0.87217079 -1.255592 -384.51147 0 1183900 -384.51147 -384.51147 -0.27453686 -0.017943908 -0.46749587 -0.33817079 -384.51147 0 1184000 -384.51147 -384.51147 -0.083590986 -0.074407898 -0.10838693 -0.067978132 -384.51147 0 1184100 -384.51147 -384.51147 3.2468151e-05 -0.00019391527 0.00037031678 -7.8997051e-05 -384.51147 0 1184200 -384.51147 -384.51147 3.3870934e-06 1.6425617e-05 7.5720277e-06 -1.3836364e-05 -384.51147 0 1184300 -384.51147 -384.51147 8.1076555e-07 -2.3877357e-06 -8.7946614e-06 1.3614694e-05 -384.51147 0 1184322 -384.51147 -384.51147 3.220474e-07 -1.9196141e-06 -3.2284355e-06 6.1141918e-06 -384.51147 0 Loop time of 1.14474 on 1 procs for 704 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.510728437 -384.511473623 -384.511473623 Force two-norm initial, final = 0.310301 8.6984e-09 Force max component initial, final = 0.291388 7.36412e-09 Final line search alpha, max atom move = 1 7.36412e-09 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99422 | 0.99422 | 0.99422 | 0.0 | 86.85 Neigh | 0.03323 | 0.03323 | 0.03323 | 0.0 | 2.90 Comm | 0.034595 | 0.034595 | 0.034595 | 0.0 | 3.02 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.07 Other | | 0.08178 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184322 -384.4938 -384.4938 61.191887 -25.052303 35.529332 173.09863 -384.4938 0 1184400 -384.49417 -384.49417 -0.72618675 -0.99519924 -0.030113814 -1.1532472 -384.49417 0 1184500 -384.49418 -384.49418 0.051164274 0.066993348 0.089059028 -0.0025595532 -384.49418 0 1184600 -384.49418 -384.49418 -0.054371332 -0.036387985 -0.058954033 -0.067771979 -384.49418 0 1184700 -384.49418 -384.49418 -4.2751047e-07 -2.1156087e-05 1.6696583e-05 3.1769722e-06 -384.49418 0 1184800 -384.49418 -384.49418 -2.000044e-07 -1.6693434e-07 -2.2984584e-07 -2.0323302e-07 -384.49418 0 1184836 -384.49418 -384.49418 2.6321158e-10 -4.4082915e-09 9.4495367e-10 4.2529726e-09 -384.49418 0 Loop time of 1.11455 on 1 procs for 514 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.49379525 -384.494176182 -384.494176182 Force two-norm initial, final = 0.221451 1.31184e-11 Force max component initial, final = 0.208531 5.31158e-12 Final line search alpha, max atom move = 1 5.31158e-12 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98232 | 0.98232 | 0.98232 | 0.0 | 88.14 Neigh | 0.025588 | 0.025588 | 0.025588 | 0.0 | 2.30 Comm | 0.016014 | 0.016014 | 0.016014 | 0.0 | 1.44 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.05 Other | | 0.08995 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184836 -384.48418 -384.48418 35.033998 -13.005013 20.167662 97.939345 -384.48418 0 1184900 -384.4843 -384.4843 -2.8216282 -0.71705231 -1.0465065 -6.7013258 -384.4843 0 1185000 -384.48431 -384.48431 0.16888144 0.44839587 0.37399806 -0.31574961 -384.48431 0 1185100 -384.48431 -384.48431 0.031076205 0.016475512 -0.052674459 0.12942756 -384.48431 0 1185200 -384.48431 -384.48431 -0.66179902 -0.58490404 -0.74564955 -0.65484347 -384.48431 0 1185300 -384.48431 -384.48431 0.0010457631 0.0020248436 0.0015233298 -0.00041088402 -384.48431 0 1185400 -384.48431 -384.48431 0.0002506734 0.00067434938 0.00042063242 -0.00034296161 -384.48431 0 1185500 -384.48431 -384.48431 4.8525538e-05 0.00045623287 0.00016372034 -0.0004743766 -384.48431 0 1185600 -384.48431 -384.48431 -6.0752232e-05 -4.6586755e-05 -2.6760657e-05 -0.00010890928 -384.48431 0 1185606 -384.48431 -384.48431 -2.2745882e-06 -8.6673525e-06 -7.2467729e-06 9.0903607e-06 -384.48431 0 Loop time of 1.37871 on 1 procs for 770 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.484180444 -384.48430747 -384.48430747 Force two-norm initial, final = 0.125213 1.84462e-08 Force max component initial, final = 0.118 1.09521e-08 Final line search alpha, max atom move = 1 1.09521e-08 Iterations, force evaluations = 770 1539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.212 | 1.212 | 1.212 | 0.0 | 87.91 Neigh | 0.026205 | 0.026205 | 0.026205 | 0.0 | 1.90 Comm | 0.022294 | 0.022294 | 0.022294 | 0.0 | 1.62 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.06 Other | | 0.1172 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185606 -384.48255 -384.48255 6.1532052 -4.0002091 3.496831 18.962994 -384.48255 0 1185700 -384.48256 -384.48256 -0.27070934 0.86407022 -0.50545585 -1.1707424 -384.48256 0 1185800 -384.48256 -384.48256 -0.006960885 0.0017561522 -0.0042462792 -0.018392528 -384.48256 0 1185900 -384.48256 -384.48256 -0.0027752427 -0.0044193152 -0.015120739 0.011214326 -384.48256 0 1186000 -384.48256 -384.48256 -2.8592603e-05 4.0352024e-05 -0.00013365036 7.5205284e-06 -384.48256 0 1186100 -384.48256 -384.48256 -9.1806853e-07 -5.9518541e-07 -1.3389223e-06 -8.2009787e-07 -384.48256 0 1186131 -384.48256 -384.48256 7.6056982e-09 -3.8686522e-07 -7.5751469e-08 4.8543378e-07 -384.48256 0 Loop time of 0.828479 on 1 procs for 525 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.482551347 -384.482561822 -384.482561822 Force two-norm initial, final = 0.0252833 1.00137e-09 Force max component initial, final = 0.0228486 5.84898e-10 Final line search alpha, max atom move = 1 5.84898e-10 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76225 | 0.76225 | 0.76225 | 0.0 | 92.01 Neigh | 0.0022051 | 0.0022051 | 0.0022051 | 0.0 | 0.27 Comm | 0.014652 | 0.014652 | 0.014652 | 0.0 | 1.77 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.07 Other | | 0.04872 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186131 -384.48804 -384.48804 -18.967397 9.7278676 -10.809342 -55.820718 -384.48804 0 1186200 -384.48809 -384.48809 0.91204743 1.5641998 1.125544 0.046398497 -384.48809 0 1186300 -384.48809 -384.48809 -0.54786348 -0.6851551 -0.50475755 -0.45367779 -384.48809 0 1186400 -384.48809 -384.48809 0.061228502 -0.28880895 0.12167846 0.350816 -384.48809 0 1186500 -384.48809 -384.48809 0.056896477 0.065595681 0.057102772 0.047990978 -384.48809 0 1186600 -384.48809 -384.48809 0.011635064 0.017392696 0.007873673 0.0096388229 -384.48809 0 1186700 -384.48809 -384.48809 -6.6414002e-06 0.00011243087 1.2921441e-05 -0.00014527651 -384.48809 0 1186800 -384.48809 -384.48809 -3.9232155e-06 -9.3824853e-07 -8.0167375e-06 -2.8146606e-06 -384.48809 0 1186900 -384.48809 -384.48809 4.3079694e-08 5.9493255e-08 2.9084821e-08 4.0661006e-08 -384.48809 0 1187000 -384.48809 -384.48809 -2.1259949e-08 -2.0316488e-08 -7.088998e-09 -3.6374362e-08 -384.48809 0 1187005 -384.48809 -384.48809 2.0996292e-08 2.4980256e-08 -1.3317289e-09 3.934035e-08 -384.48809 0 Loop time of 1.00349 on 1 procs for 874 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.488041833 -384.488088145 -384.488088145 Force two-norm initial, final = 0.0718176 5.6275e-11 Force max component initial, final = 0.0672595 4.74028e-11 Final line search alpha, max atom move = 1 4.74028e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86545 | 0.86545 | 0.86545 | 0.0 | 86.24 Neigh | 0.010067 | 0.010067 | 0.010067 | 0.0 | 1.00 Comm | 0.035723 | 0.035723 | 0.035723 | 0.0 | 3.56 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.08 Other | | 0.09121 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1187005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187005 -384.50104 -384.50104 -45.09009 19.810876 -26.267412 -128.81374 -384.50104 0 1187100 -384.50126 -384.50126 0.16384118 2.0519158 -3.0713348 1.5109425 -384.50126 0 1187200 -384.50127 -384.50127 -0.42033687 -0.41978522 -0.71090038 -0.13032501 -384.50127 0 1187300 -384.50127 -384.50127 0.11420365 0.058418394 0.011882426 0.27231012 -384.50127 0 1187400 -384.50127 -384.50127 -0.0062325084 -0.032616295 -0.20464497 0.21856374 -384.50127 0 1187500 -384.50127 -384.50127 -0.0019602289 -0.0021112213 -0.0018394949 -0.0019299704 -384.50127 0 1187600 -384.50127 -384.50127 -3.1607267e-05 -0.00017452205 7.2678575e-05 7.0216781e-06 -384.50127 0 1187700 -384.50127 -384.50127 -1.9392209e-08 -1.0233365e-07 -1.2295934e-07 1.6711637e-07 -384.50127 0 1187800 -384.50127 -384.50127 -3.8309997e-08 6.1952908e-09 -5.2819953e-08 -6.8305328e-08 -384.50127 0 1187834 -384.50127 -384.50127 8.5223465e-09 9.3576561e-09 2.3368602e-09 1.3872523e-08 -384.50127 0 Loop time of 1.12215 on 1 procs for 829 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.501041539 -384.501265805 -384.501265805 Force two-norm initial, final = 0.165027 2.21152e-11 Force max component initial, final = 0.155205 1.67153e-11 Final line search alpha, max atom move = 1 1.67153e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9873 | 0.9873 | 0.9873 | 0.0 | 87.98 Neigh | 0.030449 | 0.030449 | 0.030449 | 0.0 | 2.71 Comm | 0.021659 | 0.021659 | 0.021659 | 0.0 | 1.93 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.07 Other | | 0.08181 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187834 -384.52083 -384.52083 -67.537935 32.513686 -40.318329 -194.80916 -384.52083 0 1187852 -384.52155 -384.52155 13.510426 13.522896 5.0304632 21.977919 -384.52155 0 Loop time of 0.056638 on 1 procs for 18 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.520825121 -384.52155126 -384.52155126 Force two-norm initial, final = 0.250222 0.0361691 Force max component initial, final = 0.234701 0.0264806 Final line search alpha, max atom move = 5.76224e-06 1.52588e-07 Iterations, force evaluations = 18 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04416 | 0.04416 | 0.04416 | 0.0 | 77.97 Neigh | 0.0078015 | 0.0078015 | 0.0078015 | 0.0 | 13.77 Comm | 0.0015464 | 0.0015464 | 0.0015464 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.06 Other | | 0.003094 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1187852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187852 -384.54717 -384.54717 -74.581676 55.020451 -47.495927 -231.26955 -384.54717 0 1187900 -384.54847 -384.54847 1.4740244 9.9101175 -1.885439 -3.6026054 -384.54847 0 1188000 -384.54895 -384.54895 -0.074577231 -0.10001735 0.29859876 -0.4223131 -384.54895 0 1188100 -384.54895 -384.54895 0.13330566 0.31303844 0.30105171 -0.21417319 -384.54895 0 1188200 -384.54895 -384.54895 0.023749658 0.15001537 0.072865977 -0.15163237 -384.54895 0 1188300 -384.54895 -384.54895 -0.021267406 -0.021286287 -0.012482266 -0.030033664 -384.54895 0 1188400 -384.54895 -384.54895 -1.0851904e-05 -0.00026150221 0.00060932813 -0.00038038163 -384.54895 0 1188500 -384.54895 -384.54895 -3.0587699e-05 -1.31296e-05 -4.0301091e-05 -3.8332407e-05 -384.54895 0 1188600 -384.54895 -384.54895 -3.1602889e-07 -4.9583172e-07 1.036211e-07 -5.5587605e-07 -384.54895 0 1188654 -384.54895 -384.54895 7.3000571e-09 1.3246845e-08 1.1825261e-08 -3.1719345e-09 -384.54895 0 Loop time of 1.13378 on 1 procs for 802 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.547170018 -384.548954841 -384.548954841 Force two-norm initial, final = 0.303664 2.30263e-11 Force max component initial, final = 0.27859 1.5953e-11 Final line search alpha, max atom move = 1 1.5953e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98559 | 0.98559 | 0.98559 | 0.0 | 86.93 Neigh | 0.022593 | 0.022593 | 0.022593 | 0.0 | 1.99 Comm | 0.022 | 0.022 | 0.022 | 0.0 | 1.94 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.07 Other | | 0.1026 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 53 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188654 -384.58065 -384.58065 -107.24397 51.267586 -64.430779 -308.56871 -384.58065 0 1188700 -384.58224 -384.58224 -17.992876 -30.011713 -14.688182 -9.2787313 -384.58224 0 1188800 -384.58232 -384.58232 -0.40371916 -2.4616711 0.4307629 0.81975071 -384.58232 0 1188900 -384.58232 -384.58232 0.42376003 0.40652898 0.65108643 0.21366467 -384.58232 0 1189000 -384.58232 -384.58232 0.071712196 0.14042152 0.20875282 -0.13403775 -384.58232 0 1189100 -384.58232 -384.58232 -0.074587653 -0.22570008 -0.073736471 0.075673587 -384.58232 0 1189200 -384.58232 -384.58232 -2.2651077e-06 0.0018852763 -0.00092218507 -0.00096988655 -384.58232 0 1189300 -384.58232 -384.58232 3.0640203e-05 -3.4778204e-05 0.0001650552 -3.8356387e-05 -384.58232 0 1189400 -384.58232 -384.58232 -4.4144737e-06 -4.4288537e-06 -4.3816792e-06 -4.4328882e-06 -384.58232 0 1189500 -384.58232 -384.58232 2.5050225e-09 -9.2313636e-10 -3.4633293e-09 1.1901533e-08 -384.58232 0 1189504 -384.58232 -384.58232 7.9980614e-09 6.9809697e-09 8.1348322e-09 8.8783823e-09 -384.58232 0 Loop time of 1.01805 on 1 procs for 850 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.580654946 -384.582323485 -384.582323485 Force two-norm initial, final = 0.396442 1.70308e-11 Force max component initial, final = 0.371646 1.06945e-11 Final line search alpha, max atom move = 1 1.06945e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89213 | 0.89213 | 0.89213 | 0.0 | 87.63 Neigh | 0.03012 | 0.03012 | 0.03012 | 0.0 | 2.96 Comm | 0.02405 | 0.02405 | 0.02405 | 0.0 | 2.36 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.08 Other | | 0.07073 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 63 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189504 -384.61879 -384.61879 -121.76003 56.691739 -73.199317 -348.77251 -384.61879 0 1189600 -384.62047 -384.62047 -0.076505965 31.65147 -31.574791 -0.30619683 -384.62047 0 1189700 -384.62049 -384.62049 -0.45331249 -0.20716843 -0.42408412 -0.72868492 -384.62049 0 1189800 -384.62049 -384.62049 0.8049894 0.5873197 0.5789923 1.2486562 -384.62049 0 1189900 -384.62049 -384.62049 -0.0073015049 0.006763847 0.013063878 -0.04173224 -384.62049 0 1190000 -384.62049 -384.62049 -0.0049265869 -0.0067029098 -0.0034993392 -0.0045775118 -384.62049 0 1190100 -384.62049 -384.62049 -6.5633667e-05 -0.00014042286 9.5334348e-06 -6.6011573e-05 -384.62049 0 1190138 -384.62049 -384.62049 -3.030992e-05 -3.161973e-05 -2.0369406e-05 -3.8940625e-05 -384.62049 0 Loop time of 0.63741 on 1 procs for 634 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 = -384.618787318 -384.620494534 -384.620494534 Force two-norm initial, final = 0.447937 6.75656e-08 Force max component initial, final = 0.419986 4.68979e-08 Final line search alpha, max atom move = 1 4.68979e-08 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53818 | 0.53818 | 0.53818 | 0.0 | 84.43 Neigh | 0.027702 | 0.027702 | 0.027702 | 0.0 | 4.35 Comm | 0.01821 | 0.01821 | 0.01821 | 0.0 | 2.86 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.10 Other | | 0.05257 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190138 -384.65951 -384.65951 -128.07152 61.687365 -78.382817 -367.5191 -384.65951 0 1190200 -384.66139 -384.66139 -2.8210672 -1.9543862 -1.7535212 -4.7552943 -384.66139 0 1190300 -384.66144 -384.66144 0.011810052 -0.62169817 2.5629529 -1.9058246 -384.66144 0 1190400 -384.66144 -384.66144 0.10825451 0.077705896 0.1665409 0.080516736 -384.66144 0 1190500 -384.66144 -384.66144 0.039028876 -0.007033397 0.082344141 0.041775885 -384.66144 0 1190600 -384.66144 -384.66144 0.014539176 -0.014908459 0.0093792505 0.049146736 -384.66144 0 1190700 -384.66144 -384.66144 0.0059300873 0.0038245639 0.0081191317 0.0058465663 -384.66144 0 1190800 -384.66144 -384.66144 0.00038911323 0.00050257409 0.00018377517 0.00048099043 -384.66144 0 1190900 -384.66144 -384.66144 -1.1650275e-05 1.6592999e-05 5.4485461e-05 -0.00010602929 -384.66144 0 1190973 -384.66144 -384.66144 1.1371809e-06 4.5775876e-07 4.514134e-07 2.5023704e-06 -384.66144 0 Loop time of 1.11998 on 1 procs for 835 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.659514658 -384.661440736 -384.661440736 Force two-norm initial, final = 0.472853 3.31334e-09 Force max component initial, final = 0.442465 3.01313e-09 Final line search alpha, max atom move = 1 3.01313e-09 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98044 | 0.98044 | 0.98044 | 0.0 | 87.54 Neigh | 0.033491 | 0.033491 | 0.033491 | 0.0 | 2.99 Comm | 0.028441 | 0.028441 | 0.028441 | 0.0 | 2.54 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.07 Other | | 0.0766 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 71 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190973 -384.70044 -384.70044 -125.69867 63.236107 -78.864245 -361.46786 -384.70044 0 1191000 -384.70216 -384.70216 6.3165781 -4.2551597 -16.331431 39.536325 -384.70216 0 1191100 -384.70233 -384.70233 2.890945 -1.1791347 4.1724519 5.679518 -384.70233 0 1191200 -384.70234 -384.70234 0.3343936 0.61871016 1.1272422 -0.74277154 -384.70234 0 1191300 -384.70234 -384.70234 0.067045302 0.10150837 -0.08307766 0.1827052 -384.70234 0 1191400 -384.70234 -384.70234 0.000268055 -0.00065549289 -0.00067219257 0.0021318505 -384.70234 0 1191500 -384.70234 -384.70234 0.005961571 0.0049442898 0.0079564911 0.0049839319 -384.70234 0 1191600 -384.70234 -384.70234 0.00018937429 7.1289476e-05 0.0003301443 0.00016668909 -384.70234 0 1191700 -384.70234 -384.70234 1.481091e-08 8.0535701e-08 4.3143615e-08 -7.9246586e-08 -384.70234 0 1191757 -384.70234 -384.70234 -1.0997848e-08 -1.2545844e-08 -1.3914106e-08 -6.5335939e-09 -384.70234 0 Loop time of 1.25172 on 1 procs for 784 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.700444525 -384.702336071 -384.702336071 Force two-norm initial, final = 0.466198 3.19897e-11 Force max component initial, final = 0.435083 1.67456e-11 Final line search alpha, max atom move = 1 1.67456e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0559 | 1.0559 | 1.0559 | 0.0 | 84.36 Neigh | 0.043126 | 0.043126 | 0.043126 | 0.0 | 3.45 Comm | 0.041843 | 0.041843 | 0.041843 | 0.0 | 3.34 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.06 Other | | 0.1099 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191757 -384.73763 -384.73763 -111.40888 63.245486 -73.055181 -324.41693 -384.73763 0 1191800 -384.7391 -384.7391 35.18384 -8.8815704 60.711158 53.721933 -384.7391 0 1191900 -384.73918 -384.73918 0.12040255 -0.22861752 0.18072364 0.40910153 -384.73918 0 1192000 -384.73918 -384.73918 -0.064394695 -0.035713769 -0.28018425 0.12271394 -384.73918 0 1192100 -384.73918 -384.73918 0.0034459772 -0.010503201 -0.047618407 0.06845954 -384.73918 0 1192200 -384.73918 -384.73918 -0.016222766 -0.027336992 -0.010494336 -0.01083697 -384.73918 0 1192300 -384.73918 -384.73918 -0.00032125627 -0.0011551091 -0.00031316785 0.00050450813 -384.73918 0 1192400 -384.73918 -384.73918 -1.7988493e-06 -4.9828215e-06 -8.5229906e-06 8.1092641e-06 -384.73918 0 1192500 -384.73918 -384.73918 -1.29332e-08 3.4979818e-07 -3.2320818e-07 -6.5389607e-08 -384.73918 0 1192524 -384.73918 -384.73918 -9.5246257e-09 -1.2901159e-08 -1.0534739e-08 -5.1379797e-09 -384.73918 0 Loop time of 1.23168 on 1 procs for 767 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.737630442 -384.73917582 -384.73917582 Force two-norm initial, final = 0.420532 2.26593e-11 Force max component initial, final = 0.390405 1.55186e-11 Final line search alpha, max atom move = 1 1.55186e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0649 | 1.0649 | 1.0649 | 0.0 | 86.46 Neigh | 0.033029 | 0.033029 | 0.033029 | 0.0 | 2.68 Comm | 0.046341 | 0.046341 | 0.046341 | 0.0 | 3.76 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.07 Other | | 0.08641 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192524 -384.76744 -384.76744 -87.988422 51.265426 -61.101427 -254.12926 -384.76744 0 1192600 -384.76838 -384.76838 5.9273617 6.214797 6.0914427 5.4758455 -384.76838 0 1192700 -384.76841 -384.76841 -0.26590552 -3.5671786 2.0718257 0.69763633 -384.76841 0 1192800 -384.76841 -384.76841 -0.0017956913 -0.051730464 0.0088701567 0.037473233 -384.76841 0 1192900 -384.76841 -384.76841 -0.0049105826 -0.007862942 -0.012208206 0.0053394003 -384.76841 0 1193000 -384.76841 -384.76841 3.8676728e-07 -3.9088236e-07 -6.9507953e-07 2.2462637e-06 -384.76841 0 1193100 -384.76841 -384.76841 -2.8796424e-08 -2.6874867e-07 -1.4095722e-08 1.9645512e-07 -384.76841 0 1193133 -384.76841 -384.76841 -2.5632201e-09 -2.2869522e-08 -1.9184203e-08 3.4364064e-08 -384.76841 0 Loop time of 0.594464 on 1 procs for 609 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 = -384.767443299 -384.768405952 -384.768405952 Force two-norm initial, final = 0.331042 5.85756e-11 Force max component initial, final = 0.305765 4.13521e-11 Final line search alpha, max atom move = 1 4.13521e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50359 | 0.50359 | 0.50359 | 0.0 | 84.71 Neigh | 0.023392 | 0.023392 | 0.023392 | 0.0 | 3.94 Comm | 0.017802 | 0.017802 | 0.017802 | 0.0 | 2.99 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.10 Other | | 0.04902 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193133 -384.7856 -384.7856 -53.075561 35.030306 -41.839916 -152.41707 -384.7856 0 1193200 -384.78595 -384.78595 -0.69966756 -0.094121061 -0.78538173 -1.2194999 -384.78595 0 1193300 -384.78596 -384.78596 -0.080820669 0.11966044 -1.259752 0.89762954 -384.78596 0 1193400 -384.78596 -384.78596 -0.036097564 -0.014007171 -0.023504369 -0.070781153 -384.78596 0 1193500 -384.78596 -384.78596 -0.0083639811 -0.088895911 0.11008052 -0.046276549 -384.78596 0 1193551 -384.78596 -384.78596 -0.041731822 -0.025162697 -0.056972659 -0.043060109 -384.78596 0 Loop time of 0.74657 on 1 procs for 418 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.785601126 -384.78595594 -384.78595594 Force two-norm initial, final = 0.201234 0.000102128 Force max component initial, final = 0.183361 6.8538e-05 Final line search alpha, max atom move = 1 6.8538e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61923 | 0.61923 | 0.61923 | 0.0 | 82.94 Neigh | 0.020721 | 0.020721 | 0.020721 | 0.0 | 2.78 Comm | 0.016242 | 0.016242 | 0.016242 | 0.0 | 2.18 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.05 Other | | 0.0899 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1193551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193551 -384.7887 -384.7887 -8.591303 15.607793 -17.507779 -23.873923 -384.7887 0 1193600 -384.78873 -384.78873 0.63056991 1.2083873 1.1979304 -0.51460797 -384.78873 0 1193700 -384.78873 -384.78873 0.45866707 0.11218073 0.28696283 0.97685765 -384.78873 0 1193800 -384.78873 -384.78873 0.095238951 -0.069074071 0.033028112 0.32176281 -384.78873 0 1193900 -384.78873 -384.78873 -0.047872682 -0.1141383 -0.13292551 0.10344576 -384.78873 0 1194000 -384.78873 -384.78873 -0.0064847177 -0.0014183755 0.030484289 -0.048520067 -384.78873 0 1194100 -384.78873 -384.78873 0.0038489587 -0.018851194 -6.2516569e-06 0.030404322 -384.78873 0 1194200 -384.78873 -384.78873 0.0038762707 0.003777234 0.024596071 -0.016744493 -384.78873 0 1194300 -384.78873 -384.78873 -0.027909705 -0.023512063 -0.0271365 -0.033080552 -384.78873 0 1194400 -384.78873 -384.78873 -2.0859366e-05 -1.7681985e-05 -5.2371309e-05 7.475197e-06 -384.78873 0 1194500 -384.78873 -384.78873 -2.7739465e-07 -3.1262296e-07 -2.3939655e-07 -2.8016444e-07 -384.78873 0 1194587 -384.78873 -384.78873 -7.8688128e-10 -1.4765349e-09 -5.153621e-10 -3.6874687e-10 -384.78873 0 Loop time of 2.07571 on 1 procs for 1036 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.788700409 -384.788731246 -384.788731246 Force two-norm initial, final = 0.0429285 2.96343e-12 Force max component initial, final = 0.0287186 1.77606e-12 Final line search alpha, max atom move = 1 1.77606e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7787 | 1.7787 | 1.7787 | 0.0 | 85.69 Neigh | 0.011492 | 0.011492 | 0.011492 | 0.0 | 0.55 Comm | 0.070881 | 0.070881 | 0.070881 | 0.0 | 3.41 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.05 Other | | 0.2134 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1194587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194587 -384.77521 -384.77521 41.63367 -3.7903643 10.349774 118.3416 -384.77521 0 1194600 -384.77539 -384.77539 -1.2381818 -1.6736783 0.21379814 -2.2546652 -384.77539 0 1194700 -384.77543 -384.77543 -0.72033024 -0.21219897 -0.95990884 -0.98888292 -384.77543 0 1194800 -384.77543 -384.77543 -0.10840938 -0.078057265 -0.089326862 -0.15784402 -384.77543 0 1194900 -384.77543 -384.77543 -0.046477258 -0.027220374 -0.01985222 -0.09235918 -384.77543 0 1195000 -384.77543 -384.77543 -0.0015553363 -0.012277127 -0.0092976354 0.016908754 -384.77543 0 1195011 -384.77543 -384.77543 0.0010479816 0.0056969239 -0.0022420143 -0.00031096464 -384.77543 0 Loop time of 0.561596 on 1 procs for 424 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.775214834 -384.775428177 -384.775428177 Force two-norm initial, final = 0.148554 9.23901e-06 Force max component initial, final = 0.142355 6.85377e-06 Final line search alpha, max atom move = 1 6.85377e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45886 | 0.45886 | 0.45886 | 0.0 | 81.71 Neigh | 0.047672 | 0.047672 | 0.047672 | 0.0 | 8.49 Comm | 0.013485 | 0.013485 | 0.013485 | 0.0 | 2.40 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.08 Other | | 0.04101 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1195011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195011 -384.74749 -384.74749 85.952162 -24.382781 35.708406 246.53086 -384.74749 0 1195100 -384.74832 -384.74832 1.5509539 1.5937637 1.5213735 1.5377243 -384.74832 0 1195200 -384.74833 -384.74833 0.63006165 1.273628 -0.35302115 0.96957812 -384.74833 0 1195300 -384.74833 -384.74833 0.1377518 0.42294379 -0.30652663 0.29683823 -384.74833 0 1195400 -384.74833 -384.74833 0.010460085 -0.048278645 0.019410683 0.060248216 -384.74833 0 1195500 -384.74833 -384.74833 0.00082808734 0.001627007 0.00090894765 -5.1692591e-05 -384.74833 0 1195600 -384.74833 -384.74833 8.1550896e-08 1.1670258e-06 -1.0426866e-06 1.2031344e-07 -384.74833 0 1195700 -384.74833 -384.74833 1.5291868e-08 2.3090161e-08 1.0488712e-08 1.2296732e-08 -384.74833 0 1195726 -384.74833 -384.74833 -3.4167341e-09 -7.7620747e-09 -4.8663176e-09 2.37819e-09 -384.74833 0 Loop time of 0.941339 on 1 procs for 715 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.747492343 -384.748331561 -384.748331561 Force two-norm initial, final = 0.311756 1.32887e-11 Force max component initial, final = 0.296573 9.34032e-12 Final line search alpha, max atom move = 1 9.34032e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78846 | 0.78846 | 0.78846 | 0.0 | 83.76 Neigh | 0.018865 | 0.018865 | 0.018865 | 0.0 | 2.00 Comm | 0.022369 | 0.022369 | 0.022369 | 0.0 | 2.38 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.08 Other | | 0.1107 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195726 -384.70969 -384.70969 119.60418 -41.903472 54.907153 345.80887 -384.70969 0 1195800 -384.71127 -384.71127 -12.136435 -4.3379949 -20.188736 -11.882574 -384.71127 0 1195900 -384.71129 -384.71129 -0.39129452 -0.24282432 0.66884901 -1.5999082 -384.71129 0 1196000 -384.71129 -384.71129 -0.47565906 0.21815473 -0.92328516 -0.72184674 -384.71129 0 1196100 -384.71129 -384.71129 0.011821338 0.44609217 -0.1326624 -0.27796576 -384.71129 0 1196200 -384.71129 -384.71129 -0.0015200659 -0.0057798875 -0.0011563304 0.0023760201 -384.71129 0 1196300 -384.71129 -384.71129 -0.00014752755 -0.00038395579 -8.280083e-05 2.4173967e-05 -384.71129 0 1196400 -384.71129 -384.71129 -0.00020689184 -0.00017926174 -0.000310455 -0.00013095879 -384.71129 0 1196500 -384.71129 -384.71129 -1.1345673e-10 8.5945262e-10 2.669181e-10 -1.4667409e-09 -384.71129 0 1196533 -384.71129 -384.71129 1.7728456e-08 3.6803905e-08 1.3416584e-08 2.9648784e-09 -384.71129 0 Loop time of 0.920833 on 1 procs for 807 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.70968566 -384.711292665 -384.711292665 Force two-norm initial, final = 0.43898 5.14261e-11 Force max component initial, final = 0.416055 4.42977e-11 Final line search alpha, max atom move = 1 4.42977e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79535 | 0.79535 | 0.79535 | 0.0 | 86.37 Neigh | 0.02537 | 0.02537 | 0.02537 | 0.0 | 2.76 Comm | 0.024929 | 0.024929 | 0.024929 | 0.0 | 2.71 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.10 Other | | 0.0741 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196533 -384.66674 -384.66674 139.253 -58.006967 67.605867 408.16009 -384.66674 0 1196600 -384.6687 -384.6687 -2.6311889 -4.4929252 0.95711507 -4.3577564 -384.6687 0 1196700 -384.66877 -384.66877 9.4176475 12.353943 0.37761492 15.521384 -384.66877 0 1196800 -384.66877 -384.66877 -0.27929037 -0.33849453 -0.25436271 -0.24501387 -384.66877 0 1196900 -384.66877 -384.66877 0.013344686 0.010833174 0.0023839012 0.026816984 -384.66877 0 1197000 -384.66877 -384.66877 -1.2177006e-05 -0.0013984621 0.0025526086 -0.0011906775 -384.66877 0 1197020 -384.66877 -384.66877 0.0053165657 0.0088560809 0.0038252948 0.0032683213 -384.66877 0 Loop time of 0.822575 on 1 procs for 487 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.666743858 -384.668766272 -384.668766272 Force two-norm initial, final = 0.519777 1.22713e-05 Force max component initial, final = 0.49116 1.06619e-05 Final line search alpha, max atom move = 1 1.06619e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64842 | 0.64842 | 0.64842 | 0.0 | 78.83 Neigh | 0.079734 | 0.079734 | 0.079734 | 0.0 | 9.69 Comm | 0.047941 | 0.047941 | 0.047941 | 0.0 | 5.83 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.06 Other | | 0.04586 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 71 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197020 -384.62194 -384.62194 149.15348 -62.01619 73.999997 435.47663 -384.62194 0 1197037 -384.62399 -384.62399 -6.1592012 -5.9222502 -7.0445958 -5.5107577 -384.62399 0 Loop time of 0.0462122 on 1 procs for 17 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.62193565 -384.623989155 -384.623989155 Force two-norm initial, final = 0.554681 0.0270519 Force max component initial, final = 0.524144 0.00848052 Final line search alpha, max atom move = 1.52588e-05 1.29402e-07 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034968 | 0.034968 | 0.034968 | 0.0 | 75.67 Neigh | 0.0059285 | 0.0059285 | 0.0059285 | 0.0 | 12.83 Comm | 0.0016055 | 0.0016055 | 0.0016055 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.07 Other | | 0.003677 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1197037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197037 -384.64987 -384.64987 -91.124891 -36.091057 10.110599 -247.39421 -384.64987 0 1197100 -384.65033 -384.65033 -0.023579041 0.61179262 -0.1574467 -0.52508303 -384.65033 0 1197200 -384.65033 -384.65033 0.56705413 -0.024657771 0.55594722 1.1698729 -384.65033 0 1197300 -384.65033 -384.65033 0.90557037 -0.54190486 1.3525367 1.9060792 -384.65033 0 1197400 -384.65033 -384.65033 -0.49209694 0.47248215 -0.52401034 -1.4247626 -384.65033 0 1197500 -384.65033 -384.65033 -0.028075794 -0.086670151 0.01300765 -0.010564881 -384.65033 0 1197600 -384.65033 -384.65033 0.00019089178 -0.0043077944 0.0031942494 0.0016862203 -384.65033 0 1197700 -384.65033 -384.65033 -7.4179965e-05 -0.00059457762 -0.0005982208 0.00097025852 -384.65033 0 1197800 -384.65033 -384.65033 3.9637629e-08 8.4800036e-09 1.7870765e-08 9.2562119e-08 -384.65033 0 1197817 -384.65033 -384.65033 -7.368291e-09 -3.9819094e-08 -2.8726623e-08 4.6440844e-08 -384.65033 0 Loop time of 0.935245 on 1 procs for 780 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.649872416 -384.65033111 -384.65033111 Force two-norm initial, final = 0.307945 9.56346e-11 Force max component initial, final = 0.297836 5.59165e-11 Final line search alpha, max atom move = 1 5.59165e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80636 | 0.80636 | 0.80636 | 0.0 | 86.22 Neigh | 0.01801 | 0.01801 | 0.01801 | 0.0 | 1.93 Comm | 0.023373 | 0.023373 | 0.023373 | 0.0 | 2.50 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.09 Other | | 0.08646 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 1197817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197817 -384.60648 -384.60648 141.31149 -66.472484 81.741291 408.66567 -384.60648 0 1197900 -384.6086 -384.6086 -2.4109376 -4.318101 0.73016108 -3.6448729 -384.6086 0 1198000 -384.60862 -384.60862 -0.039802788 -0.07282832 -0.083177835 0.03659779 -384.60862 0 1198100 -384.60862 -384.60862 -0.33776261 -0.45084515 -0.28919771 -0.27324497 -384.60862 0 1198200 -384.60862 -384.60862 -0.0086752255 -0.015230913 0.010178603 -0.020973367 -384.60862 0 1198300 -384.60862 -384.60862 3.563848e-05 -0.00031248446 -5.2421958e-05 0.00047182185 -384.60862 0 1198400 -384.60862 -384.60862 -4.5176826e-06 2.3261148e-07 2.0114102e-05 -3.3899761e-05 -384.60862 0 1198500 -384.60862 -384.60862 1.0753369e-08 -6.5312392e-09 2.6991677e-08 1.179967e-08 -384.60862 0 1198553 -384.60862 -384.60862 -2.9675356e-09 -9.8762686e-09 9.3196086e-09 -8.3459467e-09 -384.60862 0 Loop time of 0.830212 on 1 procs for 736 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 = -384.606483889 -384.608622706 -384.608622706 Force two-norm initial, final = 0.524343 2.1353e-11 Force max component initial, final = 0.491921 1.18937e-11 Final line search alpha, max atom move = 1 1.18937e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69433 | 0.69433 | 0.69433 | 0.0 | 83.63 Neigh | 0.038283 | 0.038283 | 0.038283 | 0.0 | 4.61 Comm | 0.02386 | 0.02386 | 0.02386 | 0.0 | 2.87 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.09 Other | | 0.0728 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198553 -384.56817 -384.56817 132.85255 -60.994525 76.062269 383.48991 -384.56817 0 1198600 -384.56998 -384.56998 -3.1505969 -3.8637783 -4.8147641 -0.77324822 -384.56998 0 1198700 -384.57003 -384.57003 -0.6037919 1.2011172 -2.482738 -0.52975484 -384.57003 0 1198800 -384.57003 -384.57003 -0.25779735 -0.10305937 1.2499841 -1.9203167 -384.57003 0 1198900 -384.57003 -384.57003 -0.15602721 -0.66605497 0.35053589 -0.15256256 -384.57003 0 1199000 -384.57003 -384.57003 0.0064159401 -0.001303196 0.030739504 -0.010188488 -384.57003 0 1199100 -384.57003 -384.57003 0.016456191 0.021982914 0.011003952 0.016381707 -384.57003 0 1199200 -384.57003 -384.57003 0.0010671037 -0.0041640823 0.0022762095 0.0050891839 -384.57003 0 1199300 -384.57003 -384.57003 -3.6851377e-05 0.0006242622 0.00020902886 -0.00094384519 -384.57003 0 1199400 -384.57003 -384.57003 4.6828485e-08 1.5437522e-07 -5.8502097e-08 4.4612332e-08 -384.57003 0 1199462 -384.57003 -384.57003 1.0552698e-08 9.2528438e-09 1.19975e-08 1.0407751e-08 -384.57003 0 Loop time of 1.58058 on 1 procs for 909 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.568167619 -384.570032657 -384.570032657 Force two-norm initial, final = 0.491454 2.45231e-11 Force max component initial, final = 0.461722 1.44474e-11 Final line search alpha, max atom move = 1 1.44474e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3862 | 1.3862 | 1.3862 | 0.0 | 87.70 Neigh | 0.031898 | 0.031898 | 0.031898 | 0.0 | 2.02 Comm | 0.042042 | 0.042042 | 0.042042 | 0.0 | 2.66 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.06 Other | | 0.1193 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199462 -384.53499 -384.53499 117.16489 -52.515272 66.523361 337.48659 -384.53499 0 1199500 -384.53634 -384.53634 -22.314976 -8.7883568 -20.243075 -37.913498 -384.53634 0 1199600 -384.53643 -384.53643 -0.92747039 1.2697042 1.5491717 -5.6012871 -384.53643 0 1199700 -384.53643 -384.53643 -0.0043604602 -0.0081636245 -0.011150877 0.0062331209 -384.53643 0 1199800 -384.53643 -384.53643 0.055320841 0.029900561 0.10436962 0.031692347 -384.53643 0 1199900 -384.53643 -384.53643 0.00045282567 0.00051788141 0.00031511362 0.00052548199 -384.53643 0 1200000 -384.53643 -384.53643 -3.5334068e-07 -8.5350782e-07 -9.9808841e-07 7.915742e-07 -384.53643 0 1200100 -384.53643 -384.53643 4.2661539e-11 -4.0216599e-09 5.6445636e-09 -1.4949191e-09 -384.53643 0 1200180 -384.53643 -384.53643 -1.5660317e-09 -4.4814365e-10 -1.0700739e-09 -3.1798775e-09 -384.53643 0 Loop time of 1.14102 on 1 procs for 718 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.534990882 -384.536429426 -384.536429426 Force two-norm initial, final = 0.43206 5.10979e-12 Force max component initial, final = 0.406424 3.82901e-12 Final line search alpha, max atom move = 1 3.82901e-12 Iterations, force evaluations = 718 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0014 | 1.0014 | 1.0014 | 0.0 | 87.77 Neigh | 0.020967 | 0.020967 | 0.020967 | 0.0 | 1.84 Comm | 0.041238 | 0.041238 | 0.041238 | 0.0 | 3.61 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.07 Other | | 0.07642 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200180 -384.50804 -384.50804 96.493301 -42.211184 54.426759 277.26433 -384.50804 0 1200200 -384.50891 -384.50891 -4.952544 -11.536336 -6.0895561 2.7682599 -384.50891 0 1200300 -384.50901 -384.50901 -7.6221016 -6.7712901 -4.1225108 -11.972504 -384.50901 0 1200400 -384.50901 -384.50901 -0.8479681 -1.2748639 -0.57839104 -0.69064936 -384.50901 0 1200500 -384.50901 -384.50901 -0.091960199 -0.074164999 -0.094959488 -0.10675611 -384.50901 0 1200600 -384.50901 -384.50901 -0.0075153838 -0.020307643 0.0019787794 -0.0042172876 -384.50901 0 1200700 -384.50901 -384.50901 -4.9332866e-05 -0.0002417124 -0.00015847969 0.0002521935 -384.50901 0 1200782 -384.50901 -384.50901 -7.2741489e-05 -5.6699392e-05 -8.3778449e-05 -7.7746625e-05 -384.50901 0 Loop time of 0.973828 on 1 procs for 602 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.508036828 -384.509009144 -384.509009144 Force two-norm initial, final = 0.354665 2.07122e-07 Force max component initial, final = 0.333968 1.00926e-07 Final line search alpha, max atom move = 1 1.00926e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83758 | 0.83758 | 0.83758 | 0.0 | 86.01 Neigh | 0.027111 | 0.027111 | 0.027111 | 0.0 | 2.78 Comm | 0.017424 | 0.017424 | 0.017424 | 0.0 | 1.79 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.06 Other | | 0.091 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200782 -384.48793 -384.48793 72.631106 -30.962867 40.772027 208.08416 -384.48793 0 1200800 -384.48843 -384.48843 -44.883126 -59.556554 -40.688527 -34.404296 -384.48843 0 1200900 -384.48849 -384.48849 0.045573087 -0.23904504 -0.015809083 0.39157339 -384.48849 0 1201000 -384.48849 -384.48849 0.28234452 0.85312613 0.22977282 -0.23586539 -384.48849 0 1201100 -384.48849 -384.48849 -0.26000939 -0.21625042 -0.3236345 -0.24014325 -384.48849 0 1201200 -384.48849 -384.48849 0.0014801551 0.00058067445 0.00028718591 0.0035726049 -384.48849 0 1201277 -384.48849 -384.48849 -1.6470181e-06 -1.5860633e-05 1.1172592e-05 -2.5301349e-07 -384.48849 0 Loop time of 0.672922 on 1 procs for 495 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.48793486 -384.488486782 -384.488486782 Force two-norm initial, final = 0.266009 1.06442e-07 Force max component initial, final = 0.250682 2.20677e-08 Final line search alpha, max atom move = 1 2.20677e-08 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57595 | 0.57595 | 0.57595 | 0.0 | 85.59 Neigh | 0.024959 | 0.024959 | 0.024959 | 0.0 | 3.71 Comm | 0.030005 | 0.030005 | 0.030005 | 0.0 | 4.46 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.07 Other | | 0.04145 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201277 -384.47471 -384.47471 48.197798 -17.966169 26.633648 135.92591 -384.47471 0 1201300 -384.47492 -384.47492 2.0764518 0.76969368 4.3689081 1.0907535 -384.47492 0 1201400 -384.47495 -384.47495 -2.4037349 -0.46284695 -0.96076349 -5.7875942 -384.47495 0 1201500 -384.47495 -384.47495 0.92753469 0.44538127 1.4970022 0.84022058 -384.47495 0 1201600 -384.47495 -384.47495 -0.022565705 0.08503525 0.088332637 -0.241065 -384.47495 0 1201700 -384.47495 -384.47495 -0.0039378663 0.0099528033 0.016243423 -0.038009826 -384.47495 0 1201800 -384.47495 -384.47495 -1.6472164e-05 -1.4599302e-05 -3.7233659e-06 -3.1093824e-05 -384.47495 0 1201900 -384.47495 -384.47495 -4.1308057e-06 -3.8226473e-06 -3.6944889e-06 -4.8752808e-06 -384.47495 0 1202000 -384.47495 -384.47495 3.9722281e-09 -1.4360432e-09 2.7747814e-08 -1.4395086e-08 -384.47495 0 1202034 -384.47495 -384.47495 -1.5803932e-08 -1.4800302e-08 -1.6659032e-08 -1.5952463e-08 -384.47495 0 Loop time of 0.995495 on 1 procs for 757 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.47471316 -384.474949655 -384.474949655 Force two-norm initial, final = 0.173337 3.63436e-11 Force max component initial, final = 0.163774 2.00736e-11 Final line search alpha, max atom move = 1 2.00736e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87413 | 0.87413 | 0.87413 | 0.0 | 87.81 Neigh | 0.019848 | 0.019848 | 0.019848 | 0.0 | 1.99 Comm | 0.020998 | 0.020998 | 0.020998 | 0.0 | 2.11 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.08 Other | | 0.0796 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202034 -384.46925 -384.46925 20.058666 -8.9774332 10.497494 58.655938 -384.46925 0 1202100 -384.4693 -384.4693 -0.091167527 -0.13335908 -0.26754344 0.12739994 -384.4693 0 1202200 -384.4693 -384.4693 -0.069844428 -0.033045928 0.1395074 -0.31599476 -384.4693 0 1202300 -384.4693 -384.4693 0.033461053 -0.027139719 -0.023602587 0.15112547 -384.4693 0 1202400 -384.4693 -384.4693 0.067446083 0.22689906 -0.032438933 0.0078781259 -384.4693 0 1202500 -384.4693 -384.4693 -0.00015433693 -0.0002664983 -0.0001819773 -1.4535185e-05 -384.4693 0 1202545 -384.4693 -384.4693 1.7340261e-06 7.4365094e-07 1.6897677e-05 -1.243925e-05 -384.4693 0 Loop time of 1.0595 on 1 procs for 511 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.469253048 -384.469302486 -384.469302486 Force two-norm initial, final = 0.0749867 2.56753e-08 Force max component initial, final = 0.0706792 2.0362e-08 Final line search alpha, max atom move = 1 2.0362e-08 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9055 | 0.9055 | 0.9055 | 0.0 | 85.46 Neigh | 0.0051639 | 0.0051639 | 0.0051639 | 0.0 | 0.49 Comm | 0.014307 | 0.014307 | 0.014307 | 0.0 | 1.35 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.05 Other | | 0.1339 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1202545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202545 -384.4711 -384.4711 -6.1376517 4.0919142 -3.147037 -19.357832 -384.4711 0 1202600 -384.47111 -384.47111 -2.0095341 -1.5376067 -3.3717179 -1.1192777 -384.47111 0 1202700 -384.47111 -384.47111 0.19130833 0.26327393 0.23646454 0.074186524 -384.47111 0 1202800 -384.47111 -384.47111 -0.10048397 -0.082551059 -0.33519358 0.11629274 -384.47111 0 1202900 -384.47111 -384.47111 -0.069671981 -0.069633948 -0.068325751 -0.071056244 -384.47111 0 1203000 -384.47111 -384.47111 -0.0007184234 -0.00028092574 -0.00061443802 -0.0012599064 -384.47111 0 1203100 -384.47111 -384.47111 0.002940138 0.0031312913 0.0036800871 0.0020090356 -384.47111 0 1203200 -384.47111 -384.47111 -3.4275299e-06 4.9036015e-07 -3.377811e-05 2.300516e-05 -384.47111 0 1203300 -384.47111 -384.47111 -8.4540962e-09 5.3087133e-09 -2.4638671e-08 -6.0323308e-09 -384.47111 0 1203362 -384.47111 -384.47111 6.5071577e-09 5.7904653e-09 8.5966925e-09 5.1343152e-09 -384.47111 0 Loop time of 1.04786 on 1 procs for 817 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.471103413 -384.471113888 -384.471113888 Force two-norm initial, final = 0.0256259 1.88089e-11 Force max component initial, final = 0.0233267 1.03591e-11 Final line search alpha, max atom move = 1 1.03591e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94028 | 0.94028 | 0.94028 | 0.0 | 89.73 Neigh | 0.0024049 | 0.0024049 | 0.0024049 | 0.0 | 0.23 Comm | 0.024108 | 0.024108 | 0.024108 | 0.0 | 2.30 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.09 Other | | 0.07995 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203362 -384.48037 -384.48037 -32.340685 14.87048 -17.791557 -94.100977 -384.48037 0 1203400 -384.48049 -384.48049 -11.292288 -15.165202 -16.619653 -2.0920091 -384.48049 0 1203500 -384.48049 -384.48049 0.40744605 0.57635974 0.14394764 0.50203076 -384.48049 0 1203600 -384.4805 -384.4805 0.43292297 0.074972247 0.60356277 0.6202339 -384.4805 0 1203700 -384.4805 -384.4805 0.36582619 0.52632043 0.38949398 0.18166417 -384.4805 0 1203800 -384.4805 -384.4805 0.00059372635 0.013673945 -0.056158795 0.044266028 -384.4805 0 1203900 -384.4805 -384.4805 -0.0010051193 -0.00089709874 -0.0010040462 -0.001114213 -384.4805 0 1204000 -384.4805 -384.4805 -1.3310512e-06 1.1002273e-05 -4.4015531e-05 2.9020104e-05 -384.4805 0 1204100 -384.4805 -384.4805 1.0549657e-06 2.0709846e-06 1.3877948e-06 -2.938823e-07 -384.4805 0 1204187 -384.4805 -384.4805 1.2933117e-10 1.0878158e-09 2.2712039e-11 -7.2253436e-10 -384.4805 0 Loop time of 1.17634 on 1 procs for 825 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.480374558 -384.480495977 -384.480495977 Force two-norm initial, final = 0.120375 4.39035e-12 Force max component initial, final = 0.113393 1.3107e-12 Final line search alpha, max atom move = 1 1.3107e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0263 | 1.0263 | 1.0263 | 0.0 | 87.24 Neigh | 0.0081124 | 0.0081124 | 0.0081124 | 0.0 | 0.69 Comm | 0.024473 | 0.024473 | 0.024473 | 0.0 | 2.08 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.08 Other | | 0.1164 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204187 -384.49708 -384.49708 -57.901971 24.242265 -32.280756 -165.66742 -384.49708 0 1204200 -384.49735 -384.49735 24.642596 27.492396 17.899092 28.5363 -384.49735 0 1204300 -384.49745 -384.49745 0.93218079 1.0123384 0.89457538 0.88962858 -384.49745 0 1204400 -384.49745 -384.49745 0.44480952 0.31024538 0.45696546 0.56721771 -384.49745 0 1204500 -384.49745 -384.49745 0.0034552394 -0.053824914 0.03064264 0.033547993 -384.49745 0 1204522 -384.49745 -384.49745 -0.028790384 -0.022610377 -0.045342817 -0.018417958 -384.49745 0 Loop time of 0.38727 on 1 procs for 335 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 = -384.497078249 -384.497447363 -384.497447363 Force two-norm initial, final = 0.211627 6.51418e-05 Force max component initial, final = 0.199619 5.46302e-05 Final line search alpha, max atom move = 1 5.46302e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32175 | 0.32175 | 0.32175 | 0.0 | 83.08 Neigh | 0.021047 | 0.021047 | 0.021047 | 0.0 | 5.43 Comm | 0.011313 | 0.011313 | 0.011313 | 0.0 | 2.92 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.10 Other | | 0.03269 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204522 -384.52047 -384.52047 -79.647246 35.934049 -45.294003 -229.58178 -384.52047 0 1204600 -384.52117 -384.52117 -2.5322316 -7.9654161 7.025413 -6.6566919 -384.52117 0 1204700 -384.52119 -384.52119 -0.21828324 -1.3119738 1.8027238 -1.1455998 -384.52119 0 1204800 -384.52119 -384.52119 -0.19005118 -0.2936846 -0.098206592 -0.17826235 -384.52119 0 1204900 -384.52119 -384.52119 1.9452297e-06 -0.00028483758 -0.00049896282 0.00078963609 -384.52119 0 1205000 -384.52119 -384.52119 2.1119108e-06 -7.3783724e-07 4.4733995e-06 2.6001702e-06 -384.52119 0 1205100 -384.52119 -384.52119 -8.4371038e-09 3.4823953e-09 -1.7970866e-08 -1.0822841e-08 -384.52119 0 1205200 -384.52119 -384.52119 -4.0119523e-08 9.0853796e-09 -6.4685944e-08 -6.4758005e-08 -384.52119 0 1205244 -384.52119 -384.52119 -1.117048e-08 -3.4284466e-08 7.3892828e-09 -6.6162576e-09 -384.52119 0 Loop time of 1.02243 on 1 procs for 722 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.52047015 -384.521189709 -384.521189709 Force two-norm initial, final = 0.293886 4.34808e-11 Force max component initial, final = 0.276601 4.12958e-11 Final line search alpha, max atom move = 1 4.12958e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86843 | 0.86843 | 0.86843 | 0.0 | 84.94 Neigh | 0.034339 | 0.034339 | 0.034339 | 0.0 | 3.36 Comm | 0.022891 | 0.022891 | 0.022891 | 0.0 | 2.24 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.07 Other | | 0.09592 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 69 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205244 -384.55074 -384.55074 -101.35891 44.125351 -58.057499 -290.14459 -384.55074 0 1205300 -384.55183 -384.55183 -0.95292479 2.2616257 -2.8107368 -2.3096633 -384.55183 0 1205400 -384.5519 -384.5519 -0.0080023051 0.0091572721 -0.3996672 0.36650301 -384.5519 0 1205500 -384.5519 -384.5519 0.34137437 1.2669998 -0.34330764 0.10043094 -384.5519 0 1205600 -384.5519 -384.5519 -0.085187986 -0.37951228 -1.3452526 1.469201 -384.5519 0 1205700 -384.5519 -384.5519 -0.0043292144 0.0028426135 -0.010670525 -0.0051597315 -384.5519 0 1205800 -384.5519 -384.5519 -0.0001934992 0.0018333732 -0.0024131237 -7.471322e-07 -384.5519 0 1205900 -384.5519 -384.5519 -0.0010292799 -0.00075475908 -0.00092421132 -0.0014088692 -384.5519 0 1206000 -384.5519 -384.5519 -5.7074926e-08 2.6203925e-06 -7.9826524e-06 5.1910351e-06 -384.5519 0 1206045 -384.5519 -384.5519 2.1599244e-10 1.5846759e-09 2.11767e-09 -3.0543685e-09 -384.5519 0 Loop time of 1.47683 on 1 procs for 801 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.550742853 -384.55189758 -384.55189758 Force two-norm initial, final = 0.371273 6.82325e-12 Force max component initial, final = 0.349515 3.67972e-12 Final line search alpha, max atom move = 1 3.67972e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3032 | 1.3032 | 1.3032 | 0.0 | 88.24 Neigh | 0.031178 | 0.031178 | 0.031178 | 0.0 | 2.11 Comm | 0.05302 | 0.05302 | 0.05302 | 0.0 | 3.59 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.06 Other | | 0.08843 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206045 -384.58705 -384.58705 -119.13439 49.847029 -67.726042 -339.52414 -384.58705 0 1206100 -384.58855 -384.58855 -22.847323 16.263821 -25.791 -59.01479 -384.58855 0 1206200 -384.58864 -384.58864 -0.2354471 -0.017082569 -0.2660556 -0.42320313 -384.58864 0 1206300 -384.58864 -384.58864 -0.60902684 0.35539858 -1.2030387 -0.97944036 -384.58864 0 1206400 -384.58864 -384.58864 -0.0048962031 0.017749606 0.052508938 -0.084947154 -384.58864 0 1206500 -384.58864 -384.58864 -0.0021572622 -0.0021331382 -0.0023948604 -0.001943788 -384.58864 0 1206600 -384.58864 -384.58864 1.0758222e-05 0.00014497726 1.9757204e-07 -0.00011290016 -384.58864 0 1206695 -384.58864 -384.58864 -4.7394571e-06 -1.7898331e-06 -3.3096209e-05 2.066767e-05 -384.58864 0 Loop time of 1.37589 on 1 procs for 650 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.587052364 -384.588643963 -384.588643963 Force two-norm initial, final = 0.434076 4.8068e-08 Force max component initial, final = 0.408923 3.98544e-08 Final line search alpha, max atom move = 1 3.98544e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1372 | 1.1372 | 1.1372 | 0.0 | 82.65 Neigh | 0.085997 | 0.085997 | 0.085997 | 0.0 | 6.25 Comm | 0.044573 | 0.044573 | 0.044573 | 0.0 | 3.24 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.05 Other | | 0.1073 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206695 -384.62726 -384.62726 -128.49483 56.371635 -73.310826 -368.5453 -384.62726 0 1206700 -384.62812 -384.62812 -61.28603 -401.0902 335.22038 -117.98827 -384.62812 0 1206800 -384.62917 -384.62917 0.80330581 -0.2197041 -0.47043403 3.1000555 -384.62917 0 1206900 -384.62918 -384.62918 0.028308515 0.040211523 -0.16270316 0.20741719 -384.62918 0 1207000 -384.62918 -384.62918 -0.027440093 -0.10073805 -0.012064945 0.030482717 -384.62918 0 1207100 -384.62918 -384.62918 0.0022383037 0.0020866179 0.0023348015 0.0022934918 -384.62918 0 1207200 -384.62918 -384.62918 8.5704755e-09 2.5820214e-08 -1.1143217e-09 1.0055339e-09 -384.62918 0 1207246 -384.62918 -384.62918 6.1045433e-10 4.7143256e-10 1.8436986e-09 -4.8376818e-10 -384.62918 0 Loop time of 0.998354 on 1 procs for 551 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.627261386 -384.629178127 -384.629178127 Force two-norm initial, final = 0.471803 5.91312e-12 Force max component initial, final = 0.44378 2.2197e-12 Final line search alpha, max atom move = 1 2.2197e-12 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77139 | 0.77139 | 0.77139 | 0.0 | 77.27 Neigh | 0.065576 | 0.065576 | 0.065576 | 0.0 | 6.57 Comm | 0.031301 | 0.031301 | 0.031301 | 0.0 | 3.14 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.07 Other | | 0.1293 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207246 -384.6695 -384.6695 -131.75821 59.289952 -76.058995 -378.50558 -384.6695 0 1207300 -384.67144 -384.67144 -11.739627 -14.740534 -12.353051 -8.1252956 -384.67144 0 1207400 -384.67155 -384.67155 -0.66078584 -1.0798475 -1.2449756 0.34246559 -384.67155 0 1207500 -384.67155 -384.67155 -0.22328651 -0.099147386 -0.22776179 -0.34295037 -384.67155 0 1207600 -384.67155 -384.67155 -0.23288345 -0.015366022 -0.88017654 0.19689221 -384.67155 0 1207700 -384.67155 -384.67155 0.075236525 -0.025287259 0.097064341 0.15393249 -384.67155 0 1207800 -384.67155 -384.67155 0.065471296 0.12051251 0.047773389 0.028127993 -384.67155 0 1207900 -384.67155 -384.67155 0.0071878361 0.0077836026 0.032092895 -0.018312989 -384.67155 0 1208000 -384.67155 -384.67155 0.0025650301 0.0026988728 0.0025403139 0.0024559036 -384.67155 0 1208100 -384.67155 -384.67155 1.1694383e-05 -1.6910288e-05 2.4450584e-05 2.7542853e-05 -384.67155 0 1208200 -384.67155 -384.67155 -2.9308032e-08 2.882162e-08 -4.3888115e-08 -7.2857601e-08 -384.67155 0 1208239 -384.67155 -384.67155 3.4198047e-09 -4.4026283e-09 7.9887168e-09 6.6733255e-09 -384.67155 0 Loop time of 1.47715 on 1 procs for 993 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.669495176 -384.671548663 -384.671548663 Force two-norm initial, final = 0.485172 2.11244e-11 Force max component initial, final = 0.45567 9.61585e-12 Final line search alpha, max atom move = 1 9.61585e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2782 | 1.2782 | 1.2782 | 0.0 | 86.53 Neigh | 0.032908 | 0.032908 | 0.032908 | 0.0 | 2.23 Comm | 0.047611 | 0.047611 | 0.047611 | 0.0 | 3.22 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.07 Other | | 0.1172 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208239 -384.71053 -384.71053 -124.92578 59.796972 -73.436767 -361.13754 -384.71053 0 1208300 -384.71236 -384.71236 -11.802593 -15.292381 -17.435864 -2.6795362 -384.71236 0 1208400 -384.71243 -384.71243 -0.22704102 -0.043238803 0.18504033 -0.82292459 -384.71243 0 1208500 -384.71243 -384.71243 0.019204042 0.04305241 0.071024667 -0.05646495 -384.71243 0 1208600 -384.71243 -384.71243 -0.041880952 -0.086580962 -0.018717437 -0.020344456 -384.71243 0 1208700 -384.71243 -384.71243 -4.1859114e-06 0.00014728174 -0.00026332956 0.00010349009 -384.71243 0 1208800 -384.71243 -384.71243 4.9091277e-07 1.3872494e-07 2.9607361e-07 1.0379398e-06 -384.71243 0 1208876 -384.71243 -384.71243 -7.091962e-10 3.1477007e-10 -8.2323729e-10 -1.6191214e-09 -384.71243 0 Loop time of 1.13232 on 1 procs for 637 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.71053207 -384.712428663 -384.712428663 Force two-norm initial, final = 0.463913 3.52372e-12 Force max component initial, final = 0.434663 1.9491e-12 Final line search alpha, max atom move = 1 1.9491e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94697 | 0.94697 | 0.94697 | 0.0 | 83.63 Neigh | 0.073593 | 0.073593 | 0.073593 | 0.0 | 6.50 Comm | 0.021295 | 0.021295 | 0.021295 | 0.0 | 1.88 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.06 Other | | 0.08966 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208876 -384.74663 -384.74663 -107.65835 53.471666 -64.698028 -311.74868 -384.74663 0 1208900 -384.74785 -384.74785 -4.5326018 -13.971502 -3.9563149 4.3300111 -384.74785 0 1209000 -384.74806 -384.74806 -0.3874101 0.49559873 -1.2460597 -0.41176931 -384.74806 0 1209100 -384.74806 -384.74806 -0.86574161 -0.72779028 0.48175021 -2.3511848 -384.74806 0 1209200 -384.74806 -384.74806 -0.25545152 -0.81554338 -0.40484266 0.45403147 -384.74806 0 1209300 -384.74806 -384.74806 -0.0063197563 0.013987596 -0.033192848 0.00024598302 -384.74806 0 1209400 -384.74806 -384.74806 -0.0041055266 -0.0060168689 -0.0068395595 0.0005398487 -384.74806 0 1209458 -384.74806 -384.74806 -0.020900228 0.016237009 -0.062049661 -0.016888034 -384.74806 0 Loop time of 0.678443 on 1 procs for 582 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 = -384.746627518 -384.748059136 -384.748059136 Force two-norm initial, final = 0.40135 8.16311e-05 Force max component initial, final = 0.375141 7.466e-05 Final line search alpha, max atom move = 1 7.466e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5706 | 0.5706 | 0.5706 | 0.0 | 84.10 Neigh | 0.031245 | 0.031245 | 0.031245 | 0.0 | 4.61 Comm | 0.019275 | 0.019275 | 0.019275 | 0.0 | 2.84 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.09 Other | | 0.05656 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209458 -384.77384 -384.77384 -80.350732 38.334163 -49.227558 -230.1588 -384.77384 0 1209500 -384.77457 -384.77457 0.12547913 -4.1459467 0.41304339 4.1093407 -384.77457 0 1209600 -384.77462 -384.77462 -0.42356987 0.43016353 -0.45678982 -1.2440833 -384.77462 0 1209700 -384.77462 -384.77462 0.0069845775 0.048686557 0.084287294 -0.11202012 -384.77462 0 1209800 -384.77462 -384.77462 0.0038696789 0.072901261 0.0035056596 -0.064797884 -384.77462 0 1209900 -384.77462 -384.77462 3.7500649e-07 1.2262791e-05 -6.9151859e-06 -4.222586e-06 -384.77462 0 1210000 -384.77462 -384.77462 -4.432891e-08 -4.6769771e-08 -6.1043863e-08 -2.5173097e-08 -384.77462 0 1210082 -384.77462 -384.77462 9.9334267e-09 1.6820622e-08 9.0840861e-09 3.895572e-09 -384.77462 0 Loop time of 0.88519 on 1 procs for 624 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.77383747 -384.774622422 -384.774622422 Force two-norm initial, final = 0.296564 2.35127e-11 Force max component initial, final = 0.276913 2.02313e-11 Final line search alpha, max atom move = 1 2.02313e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72115 | 0.72115 | 0.72115 | 0.0 | 81.47 Neigh | 0.04682 | 0.04682 | 0.04682 | 0.0 | 5.29 Comm | 0.020092 | 0.020092 | 0.020092 | 0.0 | 2.27 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.09 Other | | 0.09622 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210082 -384.78718 -384.78718 -38.372617 24.074538 -25.960946 -113.23144 -384.78718 0 1210100 -384.78787 -384.78787 26.565926 14.625727 17.88874 47.183309 -384.78787 0 Loop time of 0.0625281 on 1 procs for 18 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.78718495 -384.787868675 -384.787868675 Force two-norm initial, final = 0.147962 0.0636762 Force max component initial, final = 0.136216 0.0567652 Final line search alpha, max atom move = 2.03235e-06 1.15367e-07 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054593 | 0.054593 | 0.054593 | 0.0 | 87.31 Neigh | 0.004005 | 0.004005 | 0.004005 | 0.0 | 6.41 Comm | 0.001158 | 0.001158 | 0.001158 | 0.0 | 1.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.04 Other | | 0.002747 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210100 -384.78554 -384.78554 33.610988 16.63764 16.525026 67.670298 -384.78554 0 1210200 -384.7856 -384.7856 -1.2239931 -3.3058681 -0.337467 -0.028644331 -384.7856 0 1210300 -384.7856 -384.7856 -0.039108288 -0.16415342 0.15993046 -0.1131019 -384.7856 0 1210400 -384.78561 -384.78561 -0.080542415 -0.29879862 0.42851531 -0.37134394 -384.78561 0 1210500 -384.78561 -384.78561 -0.094713329 -0.56422531 -0.10212049 0.38220581 -384.78561 0 1210600 -384.78561 -384.78561 -0.028543109 0.11370015 -0.038251463 -0.16107801 -384.78561 0 1210700 -384.78561 -384.78561 -0.064662334 -0.099309509 -0.031577848 -0.063099645 -384.78561 0 1210800 -384.78561 -384.78561 -0.0040176151 -0.011251573 -0.0089019472 0.0081006749 -384.78561 0 1210824 -384.78561 -384.78561 -0.00090704694 0.0087522005 -0.0026181021 -0.0088552393 -384.78561 0 Loop time of 1.12369 on 1 procs for 724 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.785541697 -384.78560566 -384.78560566 Force two-norm initial, final = 0.0877308 1.71187e-05 Force max component initial, final = 0.081399 1.06515e-05 Final line search alpha, max atom move = 1 1.06515e-05 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92093 | 0.92093 | 0.92093 | 0.0 | 81.96 Neigh | 0.047442 | 0.047442 | 0.047442 | 0.0 | 4.22 Comm | 0.038815 | 0.038815 | 0.038815 | 0.0 | 3.45 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.07 Other | | 0.1155 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210824 -384.76753 -384.76753 55.415041 -18.923224 26.302341 158.866 -384.76753 0 1210900 -384.76789 -384.76789 -0.8211289 0.8662046 -2.6239047 -0.70568655 -384.76789 0 1211000 -384.76789 -384.76789 0.12988446 0.097959019 0.17147481 0.12021953 -384.76789 0 1211100 -384.76789 -384.76789 0.048599503 0.0045194622 -0.015779942 0.15705899 -384.76789 0 1211200 -384.76789 -384.76789 -0.0017578011 0.0082912288 -0.012375312 -0.0011893198 -384.76789 0 1211300 -384.76789 -384.76789 -5.6219787e-06 -1.4477458e-05 -2.5615114e-05 2.3226636e-05 -384.76789 0 1211400 -384.76789 -384.76789 -1.2648238e-08 -5.0636977e-09 -1.5691321e-08 -1.7189695e-08 -384.76789 0 1211452 -384.76789 -384.76789 6.2851931e-09 8.421792e-09 6.3591649e-09 4.0746224e-09 -384.76789 0 Loop time of 0.831125 on 1 procs for 628 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.767525623 -384.767892378 -384.767892378 Force two-norm initial, final = 0.202106 1.40211e-11 Force max component initial, final = 0.191104 1.01328e-11 Final line search alpha, max atom move = 1 1.01328e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73572 | 0.73572 | 0.73572 | 0.0 | 88.52 Neigh | 0.013715 | 0.013715 | 0.013715 | 0.0 | 1.65 Comm | 0.019263 | 0.019263 | 0.019263 | 0.0 | 2.32 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.08 Other | | 0.06164 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1211452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211452 -384.73649 -384.73649 96.686978 -37.665165 49.675373 278.05073 -384.73649 0 1211500 -384.7375 -384.7375 2.9823962 3.9726755 3.9982759 0.97623714 -384.7375 0 1211600 -384.73755 -384.73755 0.55730045 1.9745068 -2.830445 2.5278395 -384.73755 0 1211700 -384.73755 -384.73755 -1.0508516 -2.0138156 0.31047299 -1.4492122 -384.73755 0 1211800 -384.73755 -384.73755 -0.10966288 -0.569752 0.1516705 0.089092863 -384.73755 0 1211900 -384.73755 -384.73755 -0.0069076702 -0.0080330123 -0.0069521404 -0.005737858 -384.73755 0 1212000 -384.73755 -384.73755 -0.0088114326 -0.012773413 -0.0058064877 -0.0078543974 -384.73755 0 1212100 -384.73755 -384.73755 -0.00087155026 -0.00043942141 0.002041115 -0.0042163443 -384.73755 0 1212200 -384.73755 -384.73755 -5.0014646e-08 1.0360847e-07 -1.8197694e-07 -7.167547e-08 -384.73755 0 1212299 -384.73755 -384.73755 2.8581565e-10 1.1158778e-09 1.5928529e-09 -1.8512838e-09 -384.73755 0 Loop time of 0.921966 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 = -384.736492178 -384.737548983 -384.737548983 Force two-norm initial, final = 0.354625 6.23527e-12 Force max component initial, final = 0.334502 2.22683e-12 Final line search alpha, max atom move = 1 2.22683e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79365 | 0.79365 | 0.79365 | 0.0 | 86.08 Neigh | 0.021427 | 0.021427 | 0.021427 | 0.0 | 2.32 Comm | 0.025678 | 0.025678 | 0.025678 | 0.0 | 2.79 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.09 Other | | 0.08013 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 45 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212299 -384.6976 -384.6976 123.59072 -55.605402 65.133723 361.24384 -384.6976 0 1212300 -384.69768 -384.69768 -140.47771 -218.37994 -152.74468 -50.308508 -384.69768 0 1212338 -384.69927 -384.69927 8.8902658 35.066213 -37.397769 29.002353 -384.69927 0 Loop time of 0.082123 on 1 procs for 39 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 = -384.697601502 -384.699271976 -384.699271976 Force two-norm initial, final = 0.461961 0.0711686 Force max component initial, final = 0.434647 0.0449981 Final line search alpha, max atom move = 1.46518e-06 6.59306e-08 Iterations, force evaluations = 39 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056499 | 0.056499 | 0.056499 | 0.0 | 68.80 Neigh | 0.016778 | 0.016778 | 0.016778 | 0.0 | 20.43 Comm | 0.0029359 | 0.0029359 | 0.0029359 | 0.0 | 3.57 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.08 Other | | 0.005828 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1212338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212338 -384.65422 -384.65422 150.28796 -29.438182 37.934143 442.36791 -384.65422 0 1212339 -384.65422 -384.65422 150.28796 -29.438182 37.934143 442.36791 -384.65422 0 Loop time of 0.0344391 on 1 procs for 1 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.65421546 -384.65421546 -384.65421546 Force two-norm initial, final = 0.55195 0.55195 Force max component initial, final = 0.532348 0.532348 Final line search alpha, max atom move = 3.5829e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021778 | 0.021778 | 0.021778 | 0.0 | 63.24 Neigh | 0.0012572 | 0.0012572 | 0.0012572 | 0.0 | 3.65 Comm | 0.0090837 | 0.0090837 | 0.0090837 | 0.0 | 26.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.08 Other | | 0.002294 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212339 -384.60314 -384.60314 310.33736 -101.47687 123.47429 909.01466 -384.60314 0 1212400 -384.61285 -384.61285 -1.873294 144.33449 2.1597371 -152.1141 -384.61285 0 1212500 -384.61321 -384.61321 -0.069742662 -0.16060741 -0.3751855 0.32656493 -384.61321 0 1212600 -384.61322 -384.61322 1.4243413 0.21750466 0.73597436 3.3195448 -384.61322 0 1212700 -384.61322 -384.61322 0.40853354 0.55143045 0.42358529 0.25058489 -384.61322 0 1212800 -384.61322 -384.61322 0.12017983 0.072177106 -0.93954654 1.2279089 -384.61322 0 1212900 -384.61322 -384.61322 0.031455504 0.031273809 0.032191877 0.030900826 -384.61322 0 1212962 -384.61322 -384.61322 -0.019397417 0.0071849421 0.0065517903 -0.071928983 -384.61322 0 Loop time of 1.19827 on 1 procs for 623 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.6031407 -384.613218658 -384.613218658 Force two-norm initial, final = 1.14644 8.82232e-05 Force max component initial, final = 1.09391 8.65287e-05 Final line search alpha, max atom move = 1 8.65287e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97831 | 0.97831 | 0.97831 | 0.0 | 81.64 Neigh | 0.079894 | 0.079894 | 0.079894 | 0.0 | 6.67 Comm | 0.040271 | 0.040271 | 0.040271 | 0.0 | 3.36 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.05 Other | | 0.09907 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 103 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212962 -384.56991 -384.56991 141.7272 -59.939647 75.323661 409.79759 -384.56991 0 1213000 -384.57194 -384.57194 22.656833 63.757095 30.230106 -26.0167 -384.57194 0 1213100 -384.57202 -384.57202 5.2525066 2.9758321 9.7411993 3.0404884 -384.57202 0 1213200 -384.57204 -384.57204 0.33540038 0.96516553 -0.087252996 0.1282886 -384.57204 0 1213300 -384.57204 -384.57204 0.15798606 0.28264373 -0.04381994 0.23513438 -384.57204 0 1213400 -384.57204 -384.57204 -0.035344083 -0.012592943 -0.13018795 0.036748646 -384.57204 0 1213500 -384.57204 -384.57204 -0.0015177087 -0.0031848772 -0.0053203182 0.0039520694 -384.57204 0 1213508 -384.57204 -384.57204 -0.0017606629 -0.0047304863 -0.0073454415 0.0067939392 -384.57204 0 Loop time of 0.889084 on 1 procs for 546 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.569911822 -384.572036538 -384.572036538 Force two-norm initial, final = 0.522996 2.45713e-05 Force max component initial, final = 0.493384 8.84529e-06 Final line search alpha, max atom move = 1 8.84529e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77048 | 0.77048 | 0.77048 | 0.0 | 86.66 Neigh | 0.02517 | 0.02517 | 0.02517 | 0.0 | 2.83 Comm | 0.015877 | 0.015877 | 0.015877 | 0.0 | 1.79 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.06 Other | | 0.07692 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213508 -384.53365 -384.53365 128.00544 -53.409775 67.910694 369.5154 -384.53365 0 1213600 -384.53536 -384.53536 -1.8608412 -1.6289964 -4.2253358 0.27180848 -384.53536 0 1213700 -384.53537 -384.53537 -0.073213757 -0.057214277 -0.024098147 -0.13832885 -384.53537 0 1213800 -384.53537 -384.53537 -0.022740392 0.10600158 -0.0057243774 -0.16849837 -384.53537 0 1213900 -384.53537 -384.53537 -0.00030080999 0.00031690034 0.00035630107 -0.0015756314 -384.53537 0 1214000 -384.53537 -384.53537 -1.8594071e-08 1.1084459e-06 -9.7047664e-07 -1.9375142e-07 -384.53537 0 1214100 -384.53537 -384.53537 -1.2165257e-09 1.8259594e-09 -2.0764656e-09 -3.3990708e-09 -384.53537 0 1214142 -384.53537 -384.53537 1.0735994e-08 3.1785848e-09 1.4160442e-08 1.4868954e-08 -384.53537 0 Loop time of 0.690673 on 1 procs for 634 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.533653442 -384.535370509 -384.535370509 Force two-norm initial, final = 0.471305 2.62914e-11 Force max component initial, final = 0.444991 1.79039e-11 Final line search alpha, max atom move = 1 1.79039e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57174 | 0.57174 | 0.57174 | 0.0 | 82.78 Neigh | 0.028368 | 0.028368 | 0.028368 | 0.0 | 4.11 Comm | 0.018435 | 0.018435 | 0.018435 | 0.0 | 2.67 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.09 Other | | 0.07138 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214142 -384.50337 -384.50337 108.60571 -44.541998 57.508311 312.85082 -384.50337 0 1214200 -384.50457 -384.50457 -5.1360612 -0.74676733 16.423061 -31.084477 -384.50457 0 1214300 -384.5046 -384.5046 -0.096800865 -0.0067482586 0.011555752 -0.29521009 -384.5046 0 1214400 -384.5046 -384.5046 0.018259333 0.017042234 0.057766533 -0.02003077 -384.5046 0 1214500 -384.5046 -384.5046 0.016570108 0.016985574 0.011386956 0.021337795 -384.5046 0 1214600 -384.5046 -384.5046 6.3600939e-06 -4.4259231e-05 3.8609397e-05 2.4730116e-05 -384.5046 0 1214700 -384.5046 -384.5046 -2.4681202e-08 -2.1927818e-07 2.5428107e-07 -1.0904649e-07 -384.5046 0 1214788 -384.5046 -384.5046 9.7548696e-09 4.0720394e-09 2.6873053e-08 -1.6804832e-09 -384.5046 0 Loop time of 1.27865 on 1 procs for 646 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.503365992 -384.504595793 -384.504595793 Force two-norm initial, final = 0.398809 3.3293e-11 Force max component initial, final = 0.376835 3.23742e-11 Final line search alpha, max atom move = 1 3.23742e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.117 | 1.117 | 1.117 | 0.0 | 87.35 Neigh | 0.031292 | 0.031292 | 0.031292 | 0.0 | 2.45 Comm | 0.035351 | 0.035351 | 0.035351 | 0.0 | 2.76 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.05 Other | | 0.09424 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214788 -384.47978 -384.47978 85.491356 -34.357368 45.183502 245.64794 -384.47978 0 1214800 -384.48042 -384.48042 -27.03726 -42.499279 -30.261676 -8.3508244 -384.48042 0 1214900 -384.48055 -384.48055 0.22788445 1.2701932 -0.4616724 -0.12486746 -384.48055 0 1215000 -384.48055 -384.48055 0.50466387 -0.2553014 0.98826483 0.78102819 -384.48055 0 1215100 -384.48055 -384.48055 0.44302263 0.69270513 0.48408541 0.15227733 -384.48055 0 1215200 -384.48055 -384.48055 0.053273683 0.063110586 0.02845344 0.068257023 -384.48055 0 1215300 -384.48055 -384.48055 0.11230151 0.055431574 0.16302678 0.11844618 -384.48055 0 1215400 -384.48055 -384.48055 0.024005188 0.029786946 0.020539005 0.021689612 -384.48055 0 1215500 -384.48055 -384.48055 -0.042512827 0.0028081368 -0.079236594 -0.051110024 -384.48055 0 1215600 -384.48055 -384.48055 -1.4149583e-05 -2.804172e-05 -2.131293e-05 6.9059019e-06 -384.48055 0 1215700 -384.48055 -384.48055 1.5459091e-08 -2.215255e-06 1.513825e-06 7.4780725e-07 -384.48055 0 1215714 -384.48055 -384.48055 -5.6868482e-07 -1.3365502e-06 -4.995407e-07 1.3003639e-07 -384.48055 0 Loop time of 1.79037 on 1 procs for 926 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.479784317 -384.480546258 -384.480546258 Force two-norm initial, final = 0.312994 1.7398e-09 Force max component initial, final = 0.295944 1.61061e-09 Final line search alpha, max atom move = 1 1.61061e-09 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5426 | 1.5426 | 1.5426 | 0.0 | 86.16 Neigh | 0.06421 | 0.06421 | 0.06421 | 0.0 | 3.59 Comm | 0.040915 | 0.040915 | 0.040915 | 0.0 | 2.29 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.05 Other | | 0.1415 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19483 ave 19483 max 19483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19483 Ave neighs/atom = 167.957 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215714 -384.46297 -384.46297 61.510504 -22.071736 32.123327 174.47992 -384.46297 0 1215800 -384.46335 -384.46335 1.0848335 1.1858746 1.6454316 0.42319415 -384.46335 0 1215900 -384.46336 -384.46336 -0.23633214 -0.23463551 -0.44952762 -0.02483329 -384.46336 0 1216000 -384.46336 -384.46336 -0.44831583 -0.21843444 -1.2235317 0.097018632 -384.46336 0 1216100 -384.46336 -384.46336 -0.027365593 -0.045152272 -0.039673507 0.0027290007 -384.46336 0 1216200 -384.46336 -384.46336 -0.07416124 -0.086349362 -0.10461192 -0.031522439 -384.46336 0 1216300 -384.46336 -384.46336 -0.017354503 -0.016976761 -0.011563266 -0.02352348 -384.46336 0 1216400 -384.46336 -384.46336 -0.004078232 0.0067985448 -0.006173689 -0.012859552 -384.46336 0 1216500 -384.46336 -384.46336 7.1554772e-07 1.1162099e-05 1.3778044e-05 -2.27935e-05 -384.46336 0 1216600 -384.46336 -384.46336 -6.4778359e-09 3.3452589e-08 -1.3275151e-07 7.9865414e-08 -384.46336 0 1216669 -384.46336 -384.46336 1.8493804e-08 1.7181267e-08 1.1637513e-08 2.6662632e-08 -384.46336 0 Loop time of 1.45163 on 1 procs for 955 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.462972657 -384.463356806 -384.463356806 Force two-norm initial, final = 0.221853 4.18014e-11 Force max component initial, final = 0.210237 3.21253e-11 Final line search alpha, max atom move = 1 3.21253e-11 Iterations, force evaluations = 955 1909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2297 | 1.2297 | 1.2297 | 0.0 | 84.71 Neigh | 0.059464 | 0.059464 | 0.059464 | 0.0 | 4.10 Comm | 0.056842 | 0.056842 | 0.056842 | 0.0 | 3.92 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.07 Other | | 0.1045 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216669 -384.45404 -384.45404 32.742776 -13.976662 17.105992 95.098998 -384.45404 0 1216698 -384.45415 -384.45415 -0.1582964 -5.5660564 3.1028643 1.9883029 -384.45415 0 Loop time of 0.103645 on 1 procs for 29 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.45404459 -384.454154185 -384.454154185 Force two-norm initial, final = 0.121335 0.00872592 Force max component initial, final = 0.114601 0.00670808 Final line search alpha, max atom move = 0.00012207 8.18857e-07 Iterations, force evaluations = 29 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076452 | 0.076452 | 0.076452 | 0.0 | 73.76 Neigh | 0.0052106 | 0.0052106 | 0.0052106 | 0.0 | 5.03 Comm | 0.0017333 | 0.0017333 | 0.0017333 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.05 Other | | 0.0202 | | | 19.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216698 -384.45223 -384.45223 6.81267 -7.6311075 6.2772174 21.7919 -384.45223 0 1216700 -384.45223 -384.45223 -0.33199448 2.5431649 1.5888526 -5.1280009 -384.45223 0 1216800 -384.45226 -384.45226 -3.2737569 -3.9978243 -3.0890862 -2.7343601 -384.45226 0 1216900 -384.45226 -384.45226 -0.0087353917 0.0053040378 -0.0084145596 -0.023095653 -384.45226 0 1217000 -384.45226 -384.45226 -0.0076727882 0.030842086 -0.044541623 -0.0093188283 -384.45226 0 1217100 -384.45226 -384.45226 0.0011722502 0.00057448765 0.0016349648 0.0013072983 -384.45226 0 1217131 -384.45226 -384.45226 9.4314222e-06 -0.00041152304 0.00059788755 -0.00015807024 -384.45226 0 Loop time of 0.593475 on 1 procs for 433 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.45222983 -384.452263029 -384.452263029 Force two-norm initial, final = 0.0307228 9.90446e-07 Force max component initial, final = 0.0262623 7.20544e-07 Final line search alpha, max atom move = 1 7.20544e-07 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5105 | 0.5105 | 0.5105 | 0.0 | 86.02 Neigh | 0.021352 | 0.021352 | 0.021352 | 0.0 | 3.60 Comm | 0.013346 | 0.013346 | 0.013346 | 0.0 | 2.25 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.08 Other | | 0.04769 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217131 -384.45773 -384.45773 -19.080746 10.37406 -9.5654895 -58.050809 -384.45773 0 1217200 -384.45778 -384.45778 3.4597233 4.1720374 2.086459 4.1206736 -384.45778 0 1217300 -384.45778 -384.45778 0.010907783 -0.59861142 -0.0072762051 0.63861097 -384.45778 0 1217400 -384.45778 -384.45778 -0.076861231 0.14845643 0.28800859 -0.66704871 -384.45778 0 1217500 -384.45778 -384.45778 -0.028382374 -0.095557354 0.39515768 -0.38474745 -384.45778 0 1217600 -384.45778 -384.45778 -4.5315533e-05 -0.00046431583 -0.00017585818 0.00050422741 -384.45778 0 1217700 -384.45778 -384.45778 5.2281189e-05 0.00010624901 4.6286326e-05 4.308226e-06 -384.45778 0 1217800 -384.45778 -384.45778 -3.5190141e-07 -1.5396318e-07 -3.4687186e-07 -5.548692e-07 -384.45778 0 1217900 -384.45778 -384.45778 5.9883999e-09 6.5085927e-09 4.6822873e-09 6.7743198e-09 -384.45778 0 1217951 -384.45778 -384.45778 1.5345411e-09 4.4722811e-10 -6.6223505e-11 4.2226188e-09 -384.45778 0 Loop time of 1.43657 on 1 procs for 820 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.457729435 -384.457778764 -384.457778764 Force two-norm initial, final = 0.074354 6.1227e-12 Force max component initial, final = 0.0699606 5.08903e-12 Final line search alpha, max atom move = 1 5.08903e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2777 | 1.2777 | 1.2777 | 0.0 | 88.94 Neigh | 0.011042 | 0.011042 | 0.011042 | 0.0 | 0.77 Comm | 0.024386 | 0.024386 | 0.024386 | 0.0 | 1.70 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.06 Other | | 0.1224 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1217951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217951 -384.47092 -384.47092 -46.284308 17.983403 -24.335332 -132.50099 -384.47092 0 1218000 -384.47114 -384.47114 -12.586268 -21.455089 -10.522418 -5.7812976 -384.47114 0 1218100 -384.47115 -384.47115 1.3700289 1.0337072 1.2039726 1.872407 -384.47115 0 1218200 -384.47115 -384.47115 0.48156648 0.30213099 1.0385899 0.10397857 -384.47115 0 1218300 -384.47115 -384.47115 -0.036845264 -0.020100278 -0.060753144 -0.029682371 -384.47115 0 1218400 -384.47115 -384.47115 0.0055468901 0.0062600209 -0.011994541 0.022375191 -384.47115 0 1218500 -384.47115 -384.47115 2.2152501e-05 5.7141208e-05 1.4908362e-06 7.8254602e-06 -384.47115 0 1218600 -384.47115 -384.47115 1.4288415e-05 1.9655066e-05 1.7116165e-05 6.0940137e-06 -384.47115 0 1218615 -384.47115 -384.47115 -4.8594934e-06 -2.6390253e-06 1.4472919e-06 -1.3386747e-05 -384.47115 0 Loop time of 0.796163 on 1 procs for 664 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.470915513 -384.471151414 -384.471151414 Force two-norm initial, final = 0.168726 2.00955e-08 Force max component initial, final = 0.159679 1.61332e-08 Final line search alpha, max atom move = 1 1.61332e-08 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67835 | 0.67835 | 0.67835 | 0.0 | 85.20 Neigh | 0.015764 | 0.015764 | 0.015764 | 0.0 | 1.98 Comm | 0.034441 | 0.034441 | 0.034441 | 0.0 | 4.33 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.08 Other | | 0.06685 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218615 -384.49097 -384.49097 -69.259264 29.416249 -37.119974 -200.07407 -384.49097 0 1218700 -384.4915 -384.4915 -7.5626675 -11.510956 -4.5903952 -6.5866511 -384.4915 0 1218800 -384.49151 -384.49151 -0.91160052 -1.2978587 -1.2003453 -0.23659751 -384.49151 0 1218900 -384.49151 -384.49151 -0.82017523 -1.1947098 -0.20945741 -1.0563585 -384.49151 0 1219000 -384.49151 -384.49151 -0.13233434 -0.71373685 -0.36587228 0.68260612 -384.49151 0 1219100 -384.49151 -384.49151 -0.039087916 -0.010917448 -0.12638582 0.020039523 -384.49151 0 1219200 -384.49151 -384.49151 -0.017751308 -0.042681544 0.013055598 -0.023627976 -384.49151 0 1219300 -384.49151 -384.49151 -0.0074057203 -0.0081736079 -0.0064069023 -0.0076366507 -384.49151 0 1219400 -384.49151 -384.49151 3.3273619e-05 9.2763348e-06 0.00018238217 -9.1837651e-05 -384.49151 0 1219500 -384.49151 -384.49151 3.087156e-05 4.2481892e-05 2.5540054e-05 2.4592732e-05 -384.49151 0 1219600 -384.49151 -384.49151 -2.4179722e-07 -2.5686486e-07 -2.1808376e-07 -2.5044306e-07 -384.49151 0 1219700 -384.49151 -384.49151 -1.2063943e-09 -3.9272294e-10 4.4468728e-09 -7.6733327e-09 -384.49151 0 1219718 -384.49151 -384.49151 -2.1729916e-09 -2.0438039e-09 -2.4616271e-09 -2.0135439e-09 -384.49151 0 Loop time of 1.3698 on 1 procs for 1103 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.490965378 -384.491508315 -384.491508315 Force two-norm initial, final = 0.255256 5.72802e-12 Force max component initial, final = 0.241091 2.96596e-12 Final line search alpha, max atom move = 1 2.96596e-12 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2075 | 1.2075 | 1.2075 | 0.0 | 88.15 Neigh | 0.019458 | 0.019458 | 0.019458 | 0.0 | 1.42 Comm | 0.030447 | 0.030447 | 0.030447 | 0.0 | 2.22 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.08 Other | | 0.1111 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219718 -384.51825 -384.51825 -92.885462 37.403255 -49.969309 -266.09033 -384.51825 0 1219800 -384.5192 -384.5192 -3.5026679 -0.55589345 -5.8881832 -4.0639271 -384.5192 0 1219900 -384.51922 -384.51922 -0.0069273711 -1.150229 0.1025931 1.0268537 -384.51922 0 1220000 -384.51922 -384.51922 -0.024181405 -0.11282074 0.076418964 -0.036142435 -384.51922 0 1220100 -384.51922 -384.51922 -0.021360832 -0.041430066 -0.031371739 0.0087193082 -384.51922 0 1220200 -384.51922 -384.51922 -0.054375664 -0.07148905 0.0056895745 -0.097327517 -384.51922 0 1220300 -384.51922 -384.51922 -0.07798804 -0.15136632 -0.10145214 0.018854347 -384.51922 0 1220400 -384.51922 -384.51922 -0.0049771589 -0.0031704474 -0.010106683 -0.0016543462 -384.51922 0 1220500 -384.51922 -384.51922 2.7074391e-05 0.00016021486 0.00022099634 -0.00029998803 -384.51922 0 1220592 -384.51922 -384.51922 -2.8238668e-08 -4.2416322e-08 6.6218297e-08 -1.0851798e-07 -384.51922 0 Loop time of 1.43174 on 1 procs for 874 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.51825408 -384.519216448 -384.519216448 Force two-norm initial, final = 0.339195 5.7377e-10 Force max component initial, final = 0.320599 1.30759e-10 Final line search alpha, max atom move = 0.5 6.53793e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1994 | 1.1994 | 1.1994 | 0.0 | 83.77 Neigh | 0.027155 | 0.027155 | 0.027155 | 0.0 | 1.90 Comm | 0.025726 | 0.025726 | 0.025726 | 0.0 | 1.80 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.06 Other | | 0.1784 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220592 -384.55224 -384.55224 -113.46457 43.141629 -60.142713 -323.39263 -384.55224 0 1220600 -384.55322 -384.55322 -72.135304 -102.87769 -117.18255 3.6543319 -384.55322 0 1220700 -384.55364 -384.55364 1.8407249 1.7477809 2.113137 1.6612567 -384.55364 0 1220800 -384.55367 -384.55367 1.0180942 1.3484199 0.69165731 1.0142053 -384.55367 0 1220900 -384.55367 -384.55367 -0.00049127158 -0.011142686 0.03969671 -0.030027839 -384.55367 0 1221000 -384.55367 -384.55367 -0.011216489 -0.002517192 -0.01469144 -0.016440837 -384.55367 0 1221100 -384.55367 -384.55367 0.00028354115 0.00039792483 -0.0005391516 0.00099185023 -384.55367 0 1221200 -384.55367 -384.55367 5.524957e-06 -0.00010663795 -3.4432051e-05 0.00015764487 -384.55367 0 1221300 -384.55367 -384.55367 -9.5054883e-08 -1.9932557e-07 -5.3648534e-09 -8.0474223e-08 -384.55367 0 1221400 -384.55367 -384.55367 1.3511045e-08 3.3613192e-08 -6.158933e-10 7.5358374e-09 -384.55367 0 1221443 -384.55367 -384.55367 -1.6616763e-09 5.2955954e-10 -2.6681981e-09 -2.8463903e-09 -384.55367 0 Loop time of 1.23328 on 1 procs for 851 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.552237188 -384.553665257 -384.553665257 Force two-norm initial, final = 0.41169 5.22837e-12 Force max component initial, final = 0.389572 3.42924e-12 Final line search alpha, max atom move = 1 3.42924e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0554 | 1.0554 | 1.0554 | 0.0 | 85.58 Neigh | 0.044869 | 0.044869 | 0.044869 | 0.0 | 3.64 Comm | 0.051617 | 0.051617 | 0.051617 | 0.0 | 4.19 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.07 Other | | 0.08026 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 73 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221443 -384.59118 -384.59118 -126.69666 50.082321 -66.843653 -363.32864 -384.59118 0 1221500 -384.59295 -384.59295 28.173512 6.3180473 43.20262 34.999868 -384.59295 0 1221600 -384.59301 -384.59301 0.35662008 -0.33012918 1.1403955 0.25959394 -384.59301 0 1221700 -384.59302 -384.59302 0.67464107 -2.2898016 0.53618671 3.7775381 -384.59302 0 1221800 -384.59302 -384.59302 -0.1739456 0.69471387 0.056214293 -1.272765 -384.59302 0 1221900 -384.59302 -384.59302 -0.032179989 0.048261247 -0.057066673 -0.087734543 -384.59302 0 1222000 -384.59302 -384.59302 0.11903463 0.16330094 0.090369201 0.10343376 -384.59302 0 1222100 -384.59302 -384.59302 0.064047864 0.010784935 0.054973194 0.12638546 -384.59302 0 1222194 -384.59302 -384.59302 -0.071383329 -0.066798427 -0.12355417 -0.023797388 -384.59302 0 Loop time of 1.07517 on 1 procs for 751 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.591176858 -384.59301916 -384.59301916 Force two-norm initial, final = 0.46289 0.000171874 Force max component initial, final = 0.437588 0.00014878 Final line search alpha, max atom move = 1 0.00014878 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91998 | 0.91998 | 0.91998 | 0.0 | 85.57 Neigh | 0.026881 | 0.026881 | 0.026881 | 0.0 | 2.50 Comm | 0.024027 | 0.024027 | 0.024027 | 0.0 | 2.23 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.07 Other | | 0.1033 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222194 -384.63372 -384.63372 -135.15731 53.854562 -71.465444 -387.86106 -384.63372 0 1222200 -384.63508 -384.63508 292.83711 243.31077 372.73265 262.46792 -384.63508 0 1222300 -384.63584 -384.63584 -1.6943857 -3.2229316 -0.014058105 -1.8461675 -384.63584 0 1222400 -384.63585 -384.63585 -0.48916159 -0.6295318 -1.3529433 0.51499034 -384.63585 0 1222500 -384.63585 -384.63585 -0.37055395 -0.56459306 -0.58163347 0.034564675 -384.63585 0 1222600 -384.63585 -384.63585 0.031896513 -0.069045601 0.210387 -0.045651857 -384.63585 0 1222700 -384.63585 -384.63585 -0.064088568 -0.061242486 -0.069363806 -0.061659411 -384.63585 0 1222800 -384.63585 -384.63585 0.036830056 0.01559163 0.068602307 0.026296231 -384.63585 0 1222900 -384.63585 -384.63585 0.01022733 0.0099109282 0.010535662 0.0102354 -384.63585 0 1223000 -384.63585 -384.63585 -2.5304908e-07 5.5737483e-06 -4.2119194e-06 -2.1209761e-06 -384.63585 0 1223073 -384.63585 -384.63585 3.089742e-08 6.5393641e-08 1.0998058e-08 1.6300561e-08 -384.63585 0 Loop time of 1.13734 on 1 procs for 879 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.633718603 -384.635851489 -384.635851489 Force two-norm initial, final = 0.494416 8.3877e-11 Force max component initial, final = 0.467027 7.87053e-11 Final line search alpha, max atom move = 1 7.87053e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93787 | 0.93787 | 0.93787 | 0.0 | 82.46 Neigh | 0.035443 | 0.035443 | 0.035443 | 0.0 | 3.12 Comm | 0.026768 | 0.026768 | 0.026768 | 0.0 | 2.35 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.08 Other | | 0.1361 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223073 -384.67724 -384.67724 -134.7239 56.022531 -71.243613 -388.95063 -384.67724 0 1223100 -384.67938 -384.67938 -162.19226 -162.34208 -156.29818 -167.93652 -384.67938 0 1223200 -384.67958 -384.67958 15.226836 23.597367 3.1499662 18.933174 -384.67958 0 1223300 -384.67959 -384.67959 -0.45449714 0.021368507 -0.25007252 -1.1347874 -384.67959 0 1223400 -384.67959 -384.67959 -0.059268359 -0.13377596 -0.055062758 0.011033638 -384.67959 0 1223500 -384.67959 -384.67959 5.0552695e-05 -0.0010117507 -0.00014999641 0.0013134052 -384.67959 0 1223600 -384.67959 -384.67959 9.3800321e-06 7.5698452e-06 1.3413717e-05 7.1565341e-06 -384.67959 0 1223700 -384.67959 -384.67959 2.754209e-07 1.9861071e-07 5.8002965e-07 4.762233e-08 -384.67959 0 1223781 -384.67959 -384.67959 -1.8472906e-08 -1.8063719e-09 -3.0024517e-08 -2.3587829e-08 -384.67959 0 Loop time of 0.774856 on 1 procs for 708 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.677243733 -384.679593495 -384.679593495 Force two-norm initial, final = 0.49626 4.76511e-11 Force max component initial, final = 0.468228 3.61383e-11 Final line search alpha, max atom move = 1 3.61383e-11 Iterations, force evaluations = 708 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66087 | 0.66087 | 0.66087 | 0.0 | 85.29 Neigh | 0.023478 | 0.023478 | 0.023478 | 0.0 | 3.03 Comm | 0.02208 | 0.02208 | 0.02208 | 0.0 | 2.85 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.10 Other | | 0.06749 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223781 -384.71858 -384.71858 -124.41774 53.42056 -65.581514 -361.09227 -384.71858 0 1223800 -384.72018 -384.72018 -31.479936 -30.318383 -40.458581 -23.662844 -384.72018 0 1223900 -384.72048 -384.72048 0.069053918 -0.88442592 0.67662647 0.41496121 -384.72048 0 1224000 -384.72048 -384.72048 -0.88144367 -1.2587038 0.19574689 -1.5813741 -384.72048 0 1224100 -384.72048 -384.72048 -0.16731207 -0.096639732 -0.22970525 -0.17559123 -384.72048 0 1224200 -384.72048 -384.72048 -0.00016928565 0.00032929548 0.00032318342 -0.0011603359 -384.72048 0 1224300 -384.72048 -384.72048 -2.1919247e-08 6.2627242e-09 -3.4295869e-08 -3.7724597e-08 -384.72048 0 1224329 -384.72048 -384.72048 -3.2293561e-10 2.1152435e-12 -2.4192157e-10 -7.2900049e-10 -384.72048 0 Loop time of 0.653637 on 1 procs for 548 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.718578937 -384.720481378 -384.720481378 Force two-norm initial, final = 0.461068 1.456e-12 Force max component initial, final = 0.43459 8.7754e-13 Final line search alpha, max atom move = 1 8.7754e-13 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54111 | 0.54111 | 0.54111 | 0.0 | 82.78 Neigh | 0.016694 | 0.016694 | 0.016694 | 0.0 | 2.55 Comm | 0.0278 | 0.0278 | 0.0278 | 0.0 | 4.25 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.08 Other | | 0.06739 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224329 -384.75368 -384.75368 -104.4109 41.058419 -53.897131 -300.39399 -384.75368 0 1224400 -384.75497 -384.75497 -10.730597 -18.682069 0.30933747 -13.81906 -384.75497 0 1224500 -384.75501 -384.75501 0.8662573 1.2691816 0.40294569 0.92664457 -384.75501 0 1224600 -384.75501 -384.75501 -0.013890177 -0.24198196 -0.1256941 0.32600553 -384.75501 0 1224700 -384.75501 -384.75501 -0.0047771314 -0.063586832 -0.087139552 0.13639499 -384.75501 0 1224800 -384.75501 -384.75501 -0.0046922601 -0.0080350606 -0.005478186 -0.00056353372 -384.75501 0 1224900 -384.75501 -384.75501 -0.00023888288 -0.00011509874 -0.00029280372 -0.00030874619 -384.75501 0 1224956 -384.75501 -384.75501 -2.271505e-06 3.1646784e-05 -7.8043222e-06 -3.0656977e-05 -384.75501 0 Loop time of 0.887146 on 1 procs for 627 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.753678947 -384.755011115 -384.755011115 Force two-norm initial, final = 0.383132 5.39658e-08 Force max component initial, final = 0.361463 3.80659e-08 Final line search alpha, max atom move = 1 3.80659e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70405 | 0.70405 | 0.70405 | 0.0 | 79.36 Neigh | 0.073714 | 0.073714 | 0.073714 | 0.0 | 8.31 Comm | 0.028102 | 0.028102 | 0.028102 | 0.0 | 3.17 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.07 Other | | 0.08054 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224956 -384.77832 -384.77832 -72.656068 24.564435 -35.077055 -207.45558 -384.77832 0 1225000 -384.77894 -384.77894 28.289322 31.046074 25.877777 27.944115 -384.77894 0 1225100 -384.77896 -384.77896 1.4813029 0.90220993 1.2129606 2.3287381 -384.77896 0 1225200 -384.77896 -384.77896 1.2781673 1.0846633 1.329174 1.4206646 -384.77896 0 1225300 -384.77896 -384.77896 0.35300157 -0.051868812 0.34886715 0.76200638 -384.77896 0 1225400 -384.77896 -384.77896 -0.1874265 -0.45992961 0.036559129 -0.13890901 -384.77896 0 1225500 -384.77896 -384.77896 -0.012395657 -0.039117558 0.038925852 -0.036995265 -384.77896 0 1225600 -384.77896 -384.77896 -0.0004288976 0.0012781323 -0.0018197162 -0.0007451089 -384.77896 0 1225700 -384.77896 -384.77896 0.00033600078 0.00032777065 0.00030222453 0.00037800715 -384.77896 0 1225786 -384.77896 -384.77896 -6.1280962e-09 -6.2478217e-10 -4.0858383e-09 -1.3673668e-08 -384.77896 0 Loop time of 1.16581 on 1 procs for 830 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.77832187 -384.778960932 -384.778960932 Force two-norm initial, final = 0.263758 1.91408e-11 Force max component initial, final = 0.249589 1.64526e-11 Final line search alpha, max atom move = 1 1.64526e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0352 | 1.0352 | 1.0352 | 0.0 | 88.80 Neigh | 0.014851 | 0.014851 | 0.014851 | 0.0 | 1.27 Comm | 0.022251 | 0.022251 | 0.022251 | 0.0 | 1.91 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.07 Other | | 0.09253 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1225786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225786 -384.7886 -384.7886 -30.08849 5.3395519 -10.821014 -84.784009 -384.7886 0 1225800 -384.7887 -384.7887 5.9559566 17.838376 -10.605376 10.634869 -384.7887 0 1225900 -384.78872 -384.78872 -0.41659303 -0.57134939 1.3021723 -1.980602 -384.78872 0 1226000 -384.78872 -384.78872 -0.05614277 -0.14406407 0.29702624 -0.32139048 -384.78872 0 1226100 -384.78872 -384.78872 -0.089532693 -0.14996722 -0.21001625 0.091385393 -384.78872 0 1226200 -384.78872 -384.78872 -0.013915291 -0.037553367 0.047855932 -0.05204844 -384.78872 0 1226300 -384.78872 -384.78872 -0.00041873517 0.0063780839 -0.0081265155 0.00049222614 -384.78872 0 1226398 -384.78872 -384.78872 -0.0062198182 -0.0067919959 -0.0064877874 -0.0053796713 -384.78872 0 Loop time of 0.629801 on 1 procs for 612 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 = -384.788598685 -384.788722368 -384.788722368 Force two-norm initial, final = 0.107333 1.30642e-05 Force max component initial, final = 0.101992 8.16973e-06 Final line search alpha, max atom move = 1 8.16973e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54847 | 0.54847 | 0.54847 | 0.0 | 87.09 Neigh | 0.0097868 | 0.0097868 | 0.0097868 | 0.0 | 1.55 Comm | 0.016755 | 0.016755 | 0.016755 | 0.0 | 2.66 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.09 Other | | 0.05411 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1226398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226398 -384.78265 -384.78265 18.204958 -14.963107 15.680433 53.897548 -384.78265 0 1226400 -384.78265 -384.78265 -2.0350695 2.4586547 2.3415225 -10.905386 -384.78265 0 1226500 -384.78271 -384.78271 -1.6467961 -1.5486641 -1.1410028 -2.2507214 -384.78271 0 1226600 -384.78271 -384.78271 -0.62064156 -0.94221262 -0.050849748 -0.86886232 -384.78271 0 1226700 -384.78271 -384.78271 -0.27285569 -0.1295645 0.073138357 -0.76214094 -384.78271 0 1226800 -384.78271 -384.78271 1.1027731 0.44201675 1.8103632 1.0559394 -384.78271 0 1226831 -384.78271 -384.78271 0.03822083 0.051094573 0.059002256 0.00456566 -384.78271 0 Loop time of 0.68191 on 1 procs for 433 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.782645816 -384.78270834 -384.78270834 Force two-norm initial, final = 0.0731868 0.000157126 Force max component initial, final = 0.064834 7.09747e-05 Final line search alpha, max atom move = 1 7.09747e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60206 | 0.60206 | 0.60206 | 0.0 | 88.29 Neigh | 0.0058694 | 0.0058694 | 0.0058694 | 0.0 | 0.86 Comm | 0.036283 | 0.036283 | 0.036283 | 0.0 | 5.32 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.06 Other | | 0.03719 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 1226831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226831 -384.76136 -384.76136 65.311037 -34.522758 42.464481 187.99139 -384.76136 0 1226900 -384.76185 -384.76185 -0.43743948 -0.1498959 -1.911299 0.74887644 -384.76185 0 1227000 -384.76186 -384.76186 0.053655962 0.017753725 0.051578311 0.091635851 -384.76186 0 1227100 -384.76186 -384.76186 0.49202866 0.37532314 0.62740173 0.47336112 -384.76186 0 1227200 -384.76186 -384.76186 6.6071795e-08 6.4574716e-05 -5.9113811e-05 -5.2626902e-06 -384.76186 0 1227300 -384.76186 -384.76186 -6.9121265e-07 -6.7538444e-07 -8.8783938e-07 -5.1041415e-07 -384.76186 0 1227399 -384.76186 -384.76186 -1.0138441e-08 -9.5073689e-10 -1.1230193e-08 -1.8234392e-08 -384.76186 0 Loop time of 1.16466 on 1 procs for 568 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.761356373 -384.761860585 -384.761860585 Force two-norm initial, final = 0.2436 2.8624e-11 Force max component initial, final = 0.226143 2.19328e-11 Final line search alpha, max atom move = 1 2.19328e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95379 | 0.95379 | 0.95379 | 0.0 | 81.89 Neigh | 0.04747 | 0.04747 | 0.04747 | 0.0 | 4.08 Comm | 0.020619 | 0.020619 | 0.020619 | 0.0 | 1.77 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.05 Other | | 0.1421 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 55 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227399 -384.72874 -384.72874 101.76219 -52.550697 62.872072 294.96519 -384.72874 0 1227400 -384.72879 -384.72879 -116.68715 -184.47305 -122.03798 -43.550422 -384.72879 0 1227500 -384.72959 -384.72959 8.6966434 18.44604 3.6283756 4.0155145 -384.72959 0 1227600 -384.7296 -384.7296 -0.0091721531 0.029978517 0.16199867 -0.21949365 -384.7296 0 1227700 -384.7296 -384.7296 -0.1780229 -0.16278605 -0.19434767 -0.17693499 -384.7296 0 1227800 -384.7296 -384.7296 0.0007643622 0.00025867955 0.00041973557 0.0016146715 -384.7296 0 1227887 -384.7296 -384.7296 -3.1574731e-09 -1.1359055e-07 -4.4404803e-09 1.0855862e-07 -384.7296 0 Loop time of 0.769213 on 1 procs for 488 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.728738088 -384.729596336 -384.729596336 Force two-norm initial, final = 0.38074 1.9947e-10 Force max component initial, final = 0.35486 1.36707e-10 Final line search alpha, max atom move = 1 1.36707e-10 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6202 | 0.6202 | 0.6202 | 0.0 | 80.63 Neigh | 0.067994 | 0.067994 | 0.067994 | 0.0 | 8.84 Comm | 0.027012 | 0.027012 | 0.027012 | 0.0 | 3.51 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.06 Other | | 0.05345 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227887 -384.68934 -384.68934 124.72713 -67.623836 75.096763 366.70846 -384.68934 0 1227900 -384.69085 -384.69085 13.417254 11.618495 9.5782326 19.055034 -384.69085 0 1228000 -384.69114 -384.69114 -2.9380571 -1.8445986 -3.5935696 -3.3760032 -384.69114 0 1228100 -384.69114 -384.69114 1.2102485 1.1150471 1.7061165 0.80958193 -384.69114 0 1228200 -384.69114 -384.69114 0.70830819 0.29975608 1.018241 0.80692751 -384.69114 0 1228300 -384.69114 -384.69114 0.42716656 1.0859054 0.18789256 0.0077017045 -384.69114 0 1228400 -384.69114 -384.69114 0.35674105 0.23205705 0.46680327 0.37136283 -384.69114 0 1228500 -384.69114 -384.69114 0.0044176426 0.15914619 -0.071118773 -0.074774494 -384.69114 0 1228600 -384.69114 -384.69114 0.0062305664 0.012665495 -0.0038349196 0.0098611239 -384.69114 0 1228700 -384.69114 -384.69114 -0.0046826614 -0.011862845 0.032954861 -0.035140001 -384.69114 0 1228800 -384.69114 -384.69114 0.00012851677 0.00067383843 -0.00059050396 0.00030221584 -384.69114 0 1228900 -384.69114 -384.69114 -1.4978663e-06 -1.6503293e-06 -3.2378087e-07 -2.5194887e-06 -384.69114 0 1228996 -384.69114 -384.69114 -5.1326113e-10 1.6163782e-10 -3.2999942e-09 1.598573e-09 -384.69114 0 Loop time of 1.36728 on 1 procs for 1109 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.689340867 -384.691139115 -384.691139115 Force two-norm initial, final = 0.47298 4.02215e-11 Force max component initial, final = 0.441239 8.57241e-12 Final line search alpha, max atom move = 1 8.57241e-12 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1668 | 1.1668 | 1.1668 | 0.0 | 85.34 Neigh | 0.024377 | 0.024377 | 0.024377 | 0.0 | 1.78 Comm | 0.045723 | 0.045723 | 0.045723 | 0.0 | 3.34 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.08 Other | | 0.1291 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228996 -384.64718 -384.64718 138.86336 -69.136351 81.741759 403.98467 -384.64718 0 1229000 -384.64745 -384.64745 -107.19257 -195.08647 -258.9242 132.43297 -384.64745 0 1229100 -384.6493 -384.6493 -1.3746918 -3.8083695 2.5323458 -2.8480518 -384.6493 0 1229200 -384.64931 -384.64931 -0.18789188 0.7451373 -0.66322777 -0.64558517 -384.64931 0 1229279 -384.64931 -384.64931 0.019651212 -0.00081623422 0.032089851 0.027680019 -384.64931 0 Loop time of 0.402122 on 1 procs for 283 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.647180281 -384.649313934 -384.649313934 Force two-norm initial, final = 0.519529 6.29613e-05 Force max component initial, final = 0.486184 3.86247e-05 Final line search alpha, max atom move = 1 3.86247e-05 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31101 | 0.31101 | 0.31101 | 0.0 | 77.34 Neigh | 0.036377 | 0.036377 | 0.036377 | 0.0 | 9.05 Comm | 0.010228 | 0.010228 | 0.010228 | 0.0 | 2.54 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.07 Other | | 0.04417 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 79 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229279 -384.67571 -384.67571 -86.554226 -30.508636 16.051601 -245.20564 -384.67571 0 1229300 -384.67646 -384.67646 -2.3693241 -2.1568228 -6.7832798 1.8321301 -384.67646 0 1229400 -384.67655 -384.67655 -1.0308211 -2.0593542 -0.6463534 -0.38675576 -384.67655 0 1229500 -384.67656 -384.67656 -0.46075457 0.14719927 -0.56250721 -0.96695576 -384.67656 0 1229600 -384.67656 -384.67656 -0.16641103 -0.1103767 -0.18853466 -0.20032173 -384.67656 0 1229700 -384.67656 -384.67656 -0.38628539 -0.17014791 -0.54344799 -0.44526027 -384.67656 0 1229800 -384.67656 -384.67656 -0.00035470988 0.0017236512 -0.0014666995 -0.0013210813 -384.67656 0 1229900 -384.67656 -384.67656 -2.8009706e-05 -0.00017906015 4.6537981e-06 9.0377236e-05 -384.67656 0 1230000 -384.67656 -384.67656 -1.2591777e-05 -1.178213e-05 -1.1771829e-05 -1.422137e-05 -384.67656 0 1230100 -384.67656 -384.67656 1.3701048e-10 -1.1231731e-08 2.9004215e-09 8.742341e-09 -384.67656 0 1230136 -384.67656 -384.67656 5.1889156e-09 2.7400392e-09 1.5543909e-08 -2.7172012e-09 -384.67656 0 Loop time of 1.27361 on 1 procs for 857 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.675711526 -384.676555706 -384.676555706 Force two-norm initial, final = 0.308063 1.97208e-11 Force max component initial, final = 0.295162 1.87063e-11 Final line search alpha, max atom move = 1 1.87063e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0423 | 1.0423 | 1.0423 | 0.0 | 81.84 Neigh | 0.0503 | 0.0503 | 0.0503 | 0.0 | 3.95 Comm | 0.067523 | 0.067523 | 0.067523 | 0.0 | 5.30 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.06 Other | | 0.1125 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230136 -384.63498 -384.63498 132.72902 -74.781441 89.678117 383.29039 -384.63498 0 1230200 -384.63686 -384.63686 -1.8808468 4.902292 -0.5379219 -10.006911 -384.63686 0 1230300 -384.63688 -384.63688 0.061063158 -0.36104758 1.1278928 -0.5836557 -384.63688 0 1230400 -384.63688 -384.63688 0.020571489 0.023404326 -0.026844623 0.065154764 -384.63688 0 1230500 -384.63688 -384.63688 -2.7471075e-05 -8.2669224e-05 -2.4890992e-05 2.5146991e-05 -384.63688 0 1230539 -384.63688 -384.63688 -2.6755551e-06 1.0008592e-05 -1.5337139e-05 -2.6981181e-06 -384.63688 0 Loop time of 0.4056 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 = -384.634977192 -384.636884427 -384.636884427 Force two-norm initial, final = 0.497579 1.12506e-07 Force max component initial, final = 0.461312 2.0834e-08 Final line search alpha, max atom move = 1 2.0834e-08 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33384 | 0.33384 | 0.33384 | 0.0 | 82.31 Neigh | 0.027172 | 0.027172 | 0.027172 | 0.0 | 6.70 Comm | 0.011897 | 0.011897 | 0.011897 | 0.0 | 2.93 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.09 Other | | 0.03226 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230539 -384.59788 -384.59788 126.80638 -68.131872 83.303022 365.248 -384.59788 0 1230600 -384.59956 -384.59956 -7.795901 -2.380111 -9.7114241 -11.296168 -384.59956 0 1230700 -384.59959 -384.59959 -0.58053013 -0.45124242 -0.30339331 -0.98695465 -384.59959 0 1230800 -384.59959 -384.59959 0.091030897 0.16439904 0.054906012 0.053787644 -384.59959 0 1230900 -384.59959 -384.59959 -0.0030331945 -0.0031608109 -0.0028574838 -0.0030812888 -384.59959 0 1231000 -384.59959 -384.59959 -1.1907488e-07 -3.7293884e-07 -2.1069632e-07 2.2641052e-07 -384.59959 0 1231093 -384.59959 -384.59959 8.9441501e-08 7.2394035e-08 2.2602967e-07 -3.00992e-08 -384.59959 0 Loop time of 0.838364 on 1 procs for 554 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.597881907 -384.599594117 -384.599594117 Force two-norm initial, final = 0.472757 2.89483e-10 Force max component initial, final = 0.43969 2.72137e-10 Final line search alpha, max atom move = 1 2.72137e-10 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7071 | 0.7071 | 0.7071 | 0.0 | 84.34 Neigh | 0.022925 | 0.022925 | 0.022925 | 0.0 | 2.73 Comm | 0.048664 | 0.048664 | 0.048664 | 0.0 | 5.80 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.06 Other | | 0.05904 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231093 -384.56544 -384.56544 113.00552 -58.363419 72.734686 324.64529 -384.56544 0 1231100 -384.56643 -384.56643 17.788632 13.158296 19.207233 21.000368 -384.56643 0 1231200 -384.56678 -384.56678 -6.2136917 -0.076090434 -9.3927089 -9.1722757 -384.56678 0 1231300 -384.56679 -384.56679 0.15702911 0.025410831 0.61152098 -0.16584449 -384.56679 0 1231400 -384.56679 -384.56679 0.017141452 0.057379999 0.068094483 -0.074050126 -384.56679 0 1231490 -384.56679 -384.56679 -2.6952818e-05 -3.1084443e-05 -1.3134974e-06 -4.8460513e-05 -384.56679 0 Loop time of 0.810237 on 1 procs for 397 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.565443765 -384.566789212 -384.566789212 Force two-norm initial, final = 0.419289 4.89737e-07 Force max component initial, final = 0.390893 1.0453e-07 Final line search alpha, max atom move = 1 1.0453e-07 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66231 | 0.66231 | 0.66231 | 0.0 | 81.74 Neigh | 0.041161 | 0.041161 | 0.041161 | 0.0 | 5.08 Comm | 0.030119 | 0.030119 | 0.030119 | 0.0 | 3.72 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.05 Other | | 0.07615 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 55 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231490 -384.53894 -384.53894 93.660598 -46.726574 59.387811 268.32056 -384.53894 0 1231500 -384.53962 -384.53962 -80.722594 -142.81358 -34.902081 -64.452116 -384.53962 0 1231600 -384.53985 -384.53985 4.9535286 4.7463029 4.8892591 5.2250239 -384.53985 0 1231700 -384.53985 -384.53985 0.50956004 0.38610141 0.25160003 0.89097868 -384.53985 0 1231800 -384.53985 -384.53985 0.41519841 0.30096171 0.66074282 0.2838907 -384.53985 0 1231900 -384.53985 -384.53985 -0.071027378 -0.037699621 -0.097336963 -0.078045551 -384.53985 0 1232000 -384.53985 -384.53985 -0.00042178091 0.000907144 -0.0025104717 0.00033798497 -384.53985 0 1232100 -384.53985 -384.53985 -1.3195714e-06 1.1720748e-06 -1.3744405e-06 -3.7563485e-06 -384.53985 0 1232200 -384.53985 -384.53985 -1.8403113e-09 -4.8999865e-09 -5.2216594e-09 4.600712e-09 -384.53985 0 1232286 -384.53985 -384.53985 9.8627292e-10 -8.812132e-10 7.9584864e-09 -4.1184545e-09 -384.53985 0 Loop time of 1.14026 on 1 procs for 796 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.538935503 -384.539854974 -384.539854974 Force two-norm initial, final = 0.345983 1.13091e-11 Force max component initial, final = 0.323136 9.58555e-12 Final line search alpha, max atom move = 1 9.58555e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99569 | 0.99569 | 0.99569 | 0.0 | 87.32 Neigh | 0.047071 | 0.047071 | 0.047071 | 0.0 | 4.13 Comm | 0.023968 | 0.023968 | 0.023968 | 0.0 | 2.10 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.07 Other | | 0.07257 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232286 -384.51912 -384.51912 70.69481 -34.150771 44.356329 201.87887 -384.51912 0 1232300 -384.51957 -384.51957 -4.05924 -5.8636193 -12.853366 6.5392651 -384.51957 0 1232400 -384.51964 -384.51964 -0.16541901 -0.049339039 -0.22373333 -0.22318465 -384.51964 0 1232500 -384.51964 -384.51964 -0.39161032 0.854201 -0.90154188 -1.1274901 -384.51964 0 1232600 -384.51964 -384.51964 -0.068677682 -0.19614933 -0.028049102 0.018165389 -384.51964 0 1232700 -384.51964 -384.51964 0.080124105 0.16911068 0.057148508 0.014113131 -384.51964 0 1232800 -384.51964 -384.51964 0.00010687137 0.00045375251 0.00087946236 -0.0010126008 -384.51964 0 1232866 -384.51964 -384.51964 4.4124906e-06 7.5055187e-06 6.9003082e-06 -1.1683551e-06 -384.51964 0 Loop time of 0.590977 on 1 procs for 580 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 = -384.519120174 -384.519644398 -384.519644398 Force two-norm initial, final = 0.260014 3.63136e-08 Force max component initial, final = 0.24316 9.04217e-09 Final line search alpha, max atom move = 1 9.04217e-09 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49817 | 0.49817 | 0.49817 | 0.0 | 84.30 Neigh | 0.026947 | 0.026947 | 0.026947 | 0.0 | 4.56 Comm | 0.016672 | 0.016672 | 0.016672 | 0.0 | 2.82 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.09 Other | | 0.04846 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232866 -384.50612 -384.50612 46.838756 -19.88006 28.798138 131.59819 -384.50612 0 1232900 -384.50633 -384.50633 -1.4376905 -1.374714 -1.0984311 -1.8399265 -384.50633 0 1233000 -384.50634 -384.50634 0.4848694 -0.58122204 1.0038176 1.0320126 -384.50634 0 1233100 -384.50634 -384.50634 0.018377057 0.056075327 -0.11464994 0.11370578 -384.50634 0 1233160 -384.50634 -384.50634 0.0001826736 0.0020768248 -0.0045107026 0.0029818986 -384.50634 0 Loop time of 0.361739 on 1 procs for 294 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.506118777 -384.506342442 -384.506342442 Force two-norm initial, final = 0.168974 7.00657e-06 Force max component initial, final = 0.158528 5.43414e-06 Final line search alpha, max atom move = 1 5.43414e-06 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29521 | 0.29521 | 0.29521 | 0.0 | 81.61 Neigh | 0.015455 | 0.015455 | 0.015455 | 0.0 | 4.27 Comm | 0.024822 | 0.024822 | 0.024822 | 0.0 | 6.86 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.08 Other | | 0.02591 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1233160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233160 -384.50067 -384.50067 19.852004 -8.3570967 11.820125 56.092985 -384.50067 0 1233200 -384.50072 -384.50072 1.494319 2.5427838 1.5022726 0.4379006 -384.50072 0 1233300 -384.50072 -384.50072 0.57826447 0.62440494 1.0032678 0.10712066 -384.50072 0 1233400 -384.50072 -384.50072 -0.086832762 -0.48656537 0.18484325 0.041223831 -384.50072 0 1233500 -384.50072 -384.50072 0.046318502 -0.27141682 0.25804936 0.15232297 -384.50072 0 1233600 -384.50072 -384.50072 0.023294635 0.063549791 -0.019165829 0.025499942 -384.50072 0 1233700 -384.50072 -384.50072 4.2262844e-06 8.3316646e-06 5.0994414e-05 -4.6647226e-05 -384.50072 0 1233800 -384.50072 -384.50072 3.760394e-08 1.5435157e-07 -1.2711159e-07 8.5571841e-08 -384.50072 0 1233900 -384.50072 -384.50072 -3.1615571e-08 -3.1618447e-07 -3.7853409e-08 2.5919116e-07 -384.50072 0 1233939 -384.50072 -384.50072 1.5222027e-09 3.8290088e-09 -5.6863109e-10 1.3062305e-09 -384.50072 0 Loop time of 0.909949 on 1 procs for 779 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.500673665 -384.500719782 -384.500719782 Force two-norm initial, final = 0.0721171 1.09091e-11 Force max component initial, final = 0.0675773 4.61321e-12 Final line search alpha, max atom move = 1 4.61321e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76352 | 0.76352 | 0.76352 | 0.0 | 83.91 Neigh | 0.02364 | 0.02364 | 0.02364 | 0.0 | 2.60 Comm | 0.020165 | 0.020165 | 0.020165 | 0.0 | 2.22 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.08 Other | | 0.1017 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233939 -384.50272 -384.50272 -6.727691 4.6633068 -3.8938147 -20.952565 -384.50272 0 1234000 -384.50273 -384.50273 0.32266943 -0.12856601 0.97679509 0.11977919 -384.50273 0 1234100 -384.50273 -384.50273 -0.23230661 -0.44727629 -0.79655115 0.54690761 -384.50273 0 1234200 -384.50273 -384.50273 -0.23114271 0.25505604 -0.47925876 -0.4692254 -384.50273 0 1234300 -384.50273 -384.50273 -0.0018458557 -0.098920919 -0.1355626 0.22894595 -384.50273 0 1234400 -384.50273 -384.50273 5.2136808e-05 0.00046450501 -4.0858463e-05 -0.00026723613 -384.50273 0 1234500 -384.50273 -384.50273 -5.8791663e-06 -5.1298493e-06 -6.8583129e-06 -5.6493367e-06 -384.50273 0 1234600 -384.50273 -384.50273 -2.2772568e-08 -2.0170253e-08 -8.0136155e-09 -4.0133835e-08 -384.50273 0 1234700 -384.50273 -384.50273 -1.9910919e-08 -1.955269e-08 -2.9743903e-08 -1.0436165e-08 -384.50273 0 1234716 -384.50273 -384.50273 -2.2777528e-09 -4.3889943e-09 -3.2154929e-09 7.7122885e-10 -384.50273 0 Loop time of 0.881424 on 1 procs for 777 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.502718137 -384.502729325 -384.502729325 Force two-norm initial, final = 0.0277538 1.41372e-11 Force max component initial, final = 0.0252432 5.28765e-12 Final line search alpha, max atom move = 1 5.28765e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7935 | 0.7935 | 0.7935 | 0.0 | 90.02 Neigh | 0.0031757 | 0.0031757 | 0.0031757 | 0.0 | 0.36 Comm | 0.020049 | 0.020049 | 0.020049 | 0.0 | 2.27 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.08 Other | | 0.06378 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234716 -384.51233 -384.51233 -33.209202 15.550875 -20.516058 -94.662423 -384.51233 0 1234800 -384.51245 -384.51245 -0.4295476 -0.80356955 -0.81811552 0.33304226 -384.51245 0 1234900 -384.51245 -384.51245 0.11773112 0.27252843 0.11623592 -0.035570984 -384.51245 0 1235000 -384.51245 -384.51245 0.3662112 -0.09366597 0.58583844 0.60646113 -384.51245 0 1235100 -384.51245 -384.51245 -0.059551804 -0.31516598 -0.044868583 0.18137915 -384.51245 0 1235200 -384.51245 -384.51245 -0.00011012548 9.1206831e-05 -0.0019468145 0.0015252312 -384.51245 0 1235300 -384.51245 -384.51245 -1.1010406e-05 -0.00019719807 -8.2268988e-05 0.00024643584 -384.51245 0 1235400 -384.51245 -384.51245 -7.4310945e-08 1.1981806e-06 -8.6059623e-07 -5.6051724e-07 -384.51245 0 1235496 -384.51245 -384.51245 -1.1336517e-08 -1.9840885e-08 1.1718402e-08 -2.5887067e-08 -384.51245 0 Loop time of 0.991515 on 1 procs for 780 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.512329424 -384.512452674 -384.512452674 Force two-norm initial, final = 0.121821 4.21912e-11 Force max component initial, final = 0.114046 3.11887e-11 Final line search alpha, max atom move = 1 3.11887e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85842 | 0.85842 | 0.85842 | 0.0 | 86.58 Neigh | 0.015631 | 0.015631 | 0.015631 | 0.0 | 1.58 Comm | 0.033561 | 0.033561 | 0.033561 | 0.0 | 3.38 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.08 Other | | 0.08297 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 35 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235496 -384.52914 -384.52914 -57.570013 27.346841 -35.741053 -164.31583 -384.52914 0 1235500 -384.5292 -384.5292 -131.67239 -227.89943 -84.696361 -82.421384 -384.5292 0 1235600 -384.52951 -384.52951 2.6594622 -11.768364 12.220839 7.5259118 -384.52951 0 1235700 -384.52951 -384.52951 0.7237336 0.59598998 0.85919604 0.71601478 -384.52951 0 1235800 -384.52951 -384.52951 -0.00047822575 0.00099721579 -0.0022409935 -0.00019089957 -384.52951 0 1235900 -384.52951 -384.52951 5.0555937e-05 3.1121745e-05 6.2165185e-05 5.838088e-05 -384.52951 0 1235951 -384.52951 -384.52951 -7.2616546e-08 -1.6305459e-07 -7.4172625e-08 1.9377574e-08 -384.52951 0 Loop time of 0.656087 on 1 procs for 455 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.529143782 -384.52950916 -384.52950916 Force two-norm initial, final = 0.211402 2.20281e-10 Force max component initial, final = 0.19795 1.96396e-10 Final line search alpha, max atom move = 1 1.96396e-10 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48928 | 0.48928 | 0.48928 | 0.0 | 74.58 Neigh | 0.062204 | 0.062204 | 0.062204 | 0.0 | 9.48 Comm | 0.0131 | 0.0131 | 0.0131 | 0.0 | 2.00 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.07 Other | | 0.09098 | | | 13.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235951 -384.5525 -384.5525 -78.501255 40.365474 -49.969443 -225.8998 -384.5525 0 1236000 -384.55317 -384.55317 -6.4397734 -4.0137857 -5.9519659 -9.3535686 -384.55317 0 1236100 -384.5532 -384.5532 0.54590229 0.27592487 0.9638821 0.3978999 -384.5532 0 1236185 -384.5532 -384.5532 0.002963165 -0.0041263363 0.0044424673 0.008573364 -384.5532 0 Loop time of 0.255423 on 1 procs for 234 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 = -384.55249649 -384.553198133 -384.553198133 Force two-norm initial, final = 0.291474 4.10791e-05 Force max component initial, final = 0.272111 1.03279e-05 Final line search alpha, max atom move = 1 1.03279e-05 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21083 | 0.21083 | 0.21083 | 0.0 | 82.54 Neigh | 0.016395 | 0.016395 | 0.016395 | 0.0 | 6.42 Comm | 0.0074406 | 0.0074406 | 0.0074406 | 0.0 | 2.91 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.02 Modify | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.09 Other | | 0.02049 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236185 -384.58245 -384.58245 -99.093462 49.777126 -63.882954 -283.17456 -384.58245 0 1236200 -384.58329 -384.58329 -92.723433 -91.143082 -76.787699 -110.23952 -384.58329 0 1236300 -384.58356 -384.58356 1.4738835 -11.928314 1.4171084 14.932856 -384.58356 0 1236400 -384.58356 -384.58356 -0.11222307 -0.92758351 0.46075218 0.13016211 -384.58356 0 1236500 -384.58356 -384.58356 0.46116884 0.29017429 0.54861951 0.54471272 -384.58356 0 1236600 -384.58356 -384.58356 0.093324418 0.12454141 0.090170423 0.06526142 -384.58356 0 1236700 -384.58356 -384.58356 0.024458028 0.010532115 0.028299383 0.034542587 -384.58356 0 1236800 -384.58356 -384.58356 0.0021940776 -0.052718481 0.015469421 0.043831292 -384.58356 0 1236900 -384.58356 -384.58356 -0.0066640637 -0.0099208457 -0.00015699943 -0.0099143461 -384.58356 0 1237000 -384.58356 -384.58356 -0.0001308072 -0.0025619115 0.0014269502 0.00074253962 -384.58356 0 1237100 -384.58356 -384.58356 -3.1641284e-06 -2.5656224e-06 -3.720772e-06 -3.205991e-06 -384.58356 0 1237200 -384.58356 -384.58356 4.06913e-07 6.5010051e-07 2.5906206e-07 3.1157644e-07 -384.58356 0 1237209 -384.58356 -384.58356 -1.8915195e-07 -5.6292112e-07 1.112531e-07 -1.1578784e-07 -384.58356 0 Loop time of 1.6969 on 1 procs for 1024 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.582452604 -384.583560851 -384.583560851 Force two-norm initial, final = 0.36543 7.09527e-10 Force max component initial, final = 0.341052 6.77758e-10 Final line search alpha, max atom move = 1 6.77758e-10 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4893 | 1.4893 | 1.4893 | 0.0 | 87.77 Neigh | 0.034911 | 0.034911 | 0.034911 | 0.0 | 2.06 Comm | 0.028841 | 0.028841 | 0.028841 | 0.0 | 1.70 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.06 Other | | 0.1426 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237209 -384.61801 -384.61801 -115.33084 56.614301 -74.479206 -328.12762 -384.61801 0 1237300 -384.61949 -384.61949 -0.41999747 1.9118395 -0.72921372 -2.4426182 -384.61949 0 1237400 -384.61951 -384.61951 1.4093515 0.95623376 3.1167521 0.15506867 -384.61951 0 1237500 -384.61951 -384.61951 0.064619711 -0.075339343 0.28756728 -0.018368808 -384.61951 0 1237600 -384.61951 -384.61951 0.001691065 -0.0024614645 -0.009044208 0.016578867 -384.61951 0 1237700 -384.61951 -384.61951 -1.7715165e-06 2.2882166e-05 -1.1944967e-05 -1.6251749e-05 -384.61951 0 1237724 -384.61951 -384.61951 -5.0604453e-07 1.9950941e-06 4.2693337e-06 -7.7825614e-06 -384.61951 0 Loop time of 0.898834 on 1 procs for 515 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.61800936 -384.619506311 -384.619506311 Force two-norm initial, final = 0.42331 1.10843e-08 Force max component initial, final = 0.395123 9.37272e-09 Final line search alpha, max atom move = 1 9.37272e-09 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75929 | 0.75929 | 0.75929 | 0.0 | 84.48 Neigh | 0.04547 | 0.04547 | 0.04547 | 0.0 | 5.06 Comm | 0.026847 | 0.026847 | 0.026847 | 0.0 | 2.99 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.01 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.06 Other | | 0.0666 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237724 -384.65678 -384.65678 -122.52927 64.230284 -80.743162 -351.07492 -384.65678 0 1237800 -384.6585 -384.6585 2.0956049 -0.56573342 4.366135 2.4864133 -384.6585 0 1237900 -384.65853 -384.65853 0.24373014 0.2548751 0.2373772 0.23893812 -384.65853 0 1238000 -384.65853 -384.65853 0.030673438 0.03592893 -0.12871099 0.18480238 -384.65853 0 1238100 -384.65853 -384.65853 -0.0085513651 0.023830436 -0.073076294 0.023591763 -384.65853 0 1238200 -384.65853 -384.65853 -8.9118364e-06 -0.00052816698 0.0002044746 0.00029695687 -384.65853 0 1238300 -384.65853 -384.65853 -5.9458109e-06 -0.00078638301 0.00035724227 0.00041130331 -384.65853 0 1238400 -384.65853 -384.65853 2.1825704e-08 -2.4376076e-06 5.3120697e-07 1.9718778e-06 -384.65853 0 1238500 -384.65853 -384.65853 -8.3460758e-09 -1.3355787e-08 -1.4817293e-08 3.134853e-09 -384.65853 0 1238532 -384.65853 -384.65853 -1.7641774e-08 -4.4956602e-11 -1.2131558e-08 -4.0748808e-08 -384.65853 0 Loop time of 1.50962 on 1 procs for 808 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.656782801 -384.658534363 -384.658534363 Force two-norm initial, final = 0.454187 5.37938e-11 Force max component initial, final = 0.422669 4.90659e-11 Final line search alpha, max atom move = 1 4.90659e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.282 | 1.282 | 1.282 | 0.0 | 84.92 Neigh | 0.057606 | 0.057606 | 0.057606 | 0.0 | 3.82 Comm | 0.03325 | 0.03325 | 0.03325 | 0.0 | 2.20 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.05 Other | | 0.1359 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238532 -384.69659 -384.69659 -122.87637 68.118247 -83.802274 -352.94507 -384.69659 0 1238600 -384.69834 -384.69834 6.0411434 2.082648 -3.6216439 19.662426 -384.69834 0 1238700 -384.69839 -384.69839 0.34536169 -0.63195771 1.0134704 0.65457235 -384.69839 0 1238800 -384.69839 -384.69839 0.053570789 0.057825972 0.18605745 -0.083171057 -384.69839 0 1238900 -384.69839 -384.69839 0.1323283 0.1438081 0.072153199 0.1810236 -384.69839 0 1239000 -384.69839 -384.69839 0.0015762268 0.001787214 0.00064397318 0.002297493 -384.69839 0 1239093 -384.69839 -384.69839 8.5147694e-05 4.4212845e-05 0.0001112825 9.9947737e-05 -384.69839 0 Loop time of 1.11907 on 1 procs for 561 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.696587994 -384.698386278 -384.698386278 Force two-norm initial, final = 0.458226 1.90735e-07 Force max component initial, final = 0.424831 1.33932e-07 Final line search alpha, max atom move = 1 1.33932e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94982 | 0.94982 | 0.94982 | 0.0 | 84.88 Neigh | 0.060339 | 0.060339 | 0.060339 | 0.0 | 5.39 Comm | 0.04569 | 0.04569 | 0.04569 | 0.0 | 4.08 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.05 Other | | 0.06257 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 63 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 : 1239093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239093 -384.73389 -384.73389 -112.41696 69.433114 -81.069279 -325.61472 -384.73389 0 1239100 -384.73496 -384.73496 -17.340039 31.176422 -82.786373 -0.41016443 -384.73496 0 1239200 -384.73542 -384.73542 8.660438 16.265628 10.41397 -0.69828421 -384.73542 0 1239300 -384.73544 -384.73544 2.4804068 0.75533645 3.8325529 2.8533311 -384.73544 0 1239400 -384.73544 -384.73544 -0.088225275 -0.88042017 0.59905892 0.016685424 -384.73544 0 1239500 -384.73544 -384.73544 0.1840217 0.23547793 0.085875262 0.23071192 -384.73544 0 1239600 -384.73544 -384.73544 0.11467027 -0.022445363 0.3028047 0.063651481 -384.73544 0 1239700 -384.73544 -384.73544 0.047406461 -0.056387588 -0.0066494326 0.20525641 -384.73544 0 1239800 -384.73544 -384.73544 0.059826675 0.079278219 0.19180783 -0.091606024 -384.73544 0 1239900 -384.73544 -384.73544 -0.0046660451 -0.0040491401 -0.0044111249 -0.0055378704 -384.73544 0 1240000 -384.73544 -384.73544 0.00010755963 6.1159001e-05 0.00019025348 7.1266411e-05 -384.73544 0 1240100 -384.73544 -384.73544 -3.8182333e-06 -3.1894946e-06 -4.5243679e-06 -3.7408375e-06 -384.73544 0 1240200 -384.73544 -384.73544 -5.6710485e-08 3.9362546e-08 -1.9650783e-07 -1.2986167e-08 -384.73544 0 1240234 -384.73544 -384.73544 5.6516214e-09 1.0205978e-08 4.9151988e-09 1.8336877e-09 -384.73544 0 Loop time of 2.30022 on 1 procs for 1141 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.733888932 -384.73544276 -384.73544276 Force two-norm initial, final = 0.425448 1.56354e-11 Force max component initial, final = 0.391854 1.22767e-11 Final line search alpha, max atom move = 1 1.22767e-11 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9524 | 1.9524 | 1.9524 | 0.0 | 84.88 Neigh | 0.086765 | 0.086765 | 0.086765 | 0.0 | 3.77 Comm | 0.084072 | 0.084072 | 0.084072 | 0.0 | 3.65 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.05 Other | | 0.1756 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240234 -384.76474 -384.76474 -91.123026 63.496512 -71.798917 -265.06667 -384.76474 0 1240300 -384.76575 -384.76575 -1.2453699 -2.2994311 0.55682498 -1.9935034 -384.76575 0 1240400 -384.76578 -384.76578 0.85519112 1.764575 0.22104005 0.5799583 -384.76578 0 1240500 -384.76578 -384.76578 0.61209196 -0.47643719 1.0866588 1.2260543 -384.76578 0 1240600 -384.76578 -384.76578 -0.34409784 -0.23917649 -0.85898538 0.065868362 -384.76578 0 1240700 -384.76578 -384.76578 -0.014977068 -0.0029879408 -0.04089244 -0.0010508226 -384.76578 0 1240800 -384.76578 -384.76578 0.08163425 0.08728507 0.10063737 0.056980312 -384.76578 0 1240900 -384.76578 -384.76578 0.022794453 0.0066653295 0.036561126 0.025156904 -384.76578 0 1241000 -384.76578 -384.76578 -0.00034362734 -0.0016395313 -0.001727907 0.0023365563 -384.76578 0 1241100 -384.76578 -384.76578 8.5836143e-07 5.3658423e-07 6.3297392e-07 1.4055261e-06 -384.76578 0 1241114 -384.76578 -384.76578 3.2209944e-08 1.4226613e-08 8.197271e-09 7.4205948e-08 -384.76578 0 Loop time of 1.71042 on 1 procs for 880 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.764738311 -384.765784344 -384.765784344 Force two-norm initial, final = 0.34995 9.47968e-11 Force max component initial, final = 0.31893 8.9298e-11 Final line search alpha, max atom move = 1 8.9298e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4839 | 1.4839 | 1.4839 | 0.0 | 86.75 Neigh | 0.054375 | 0.054375 | 0.054375 | 0.0 | 3.18 Comm | 0.02881 | 0.02881 | 0.02881 | 0.0 | 1.68 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.05 Other | | 0.1423 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241114 -384.78524 -384.78524 -59.947043 48.270882 -55.44945 -172.66256 -384.78524 0 1241200 -384.78569 -384.78569 -4.6350072 -5.6298051 -4.1047341 -4.1704824 -384.78569 0 1241300 -384.78569 -384.78569 0.1599214 0.99202034 0.39786219 -0.91011834 -384.78569 0 1241400 -384.78569 -384.78569 0.036420104 0.031822396 0.11063933 -0.033201411 -384.78569 0 1241500 -384.78569 -384.78569 -0.18772016 -0.31618614 -0.19793847 -0.049035881 -384.78569 0 1241600 -384.78569 -384.78569 0.0056081205 0.010857034 -0.012320436 0.018287763 -384.78569 0 1241700 -384.78569 -384.78569 6.874057e-07 1.7462756e-06 4.1832931e-06 -3.8673516e-06 -384.78569 0 1241800 -384.78569 -384.78569 3.0375484e-09 3.734933e-09 -8.5041702e-10 6.2281291e-09 -384.78569 0 1241871 -384.78569 -384.78569 -4.0783782e-09 6.3932203e-09 1.1147915e-08 -2.977627e-08 -384.78569 0 Loop time of 1.42257 on 1 procs for 757 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.785239046 -384.785691623 -384.785691623 Force two-norm initial, final = 0.232842 4.43414e-11 Force max component initial, final = 0.207719 3.58254e-11 Final line search alpha, max atom move = 1 3.58254e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1924 | 1.1924 | 1.1924 | 0.0 | 83.82 Neigh | 0.058002 | 0.058002 | 0.058002 | 0.0 | 4.08 Comm | 0.03282 | 0.03282 | 0.03282 | 0.0 | 2.31 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.05 Other | | 0.1384 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241871 -384.79136 -384.79136 -17.242731 30.949726 -32.817097 -49.860822 -384.79136 0 1241900 -384.79141 -384.79141 -1.6571583 -1.6944833 0.88644607 -4.1634375 -384.79141 0 1242000 -384.79142 -384.79142 2.2399466 1.5758746 1.96799 3.1759751 -384.79142 0 1242100 -384.79142 -384.79142 0.86714173 0.35537812 1.3979047 0.84814234 -384.79142 0 1242200 -384.79142 -384.79142 0.58012588 0.59584165 0.92232899 0.22220699 -384.79142 0 1242300 -384.79142 -384.79142 0.14906374 0.29622771 0.15018792 0.0007755851 -384.79142 0 1242400 -384.79142 -384.79142 0.16553973 0.058805651 0.26465216 0.17316139 -384.79142 0 1242500 -384.79142 -384.79142 0.0019099488 0.0019675227 0.0029432083 0.00081911536 -384.79142 0 1242600 -384.79142 -384.79142 -0.00015930051 0.0026136468 -0.0045922585 0.0015007102 -384.79142 0 1242700 -384.79142 -384.79142 1.2510487e-05 2.6812539e-05 4.5166672e-05 -3.4447749e-05 -384.79142 0 1242782 -384.79142 -384.79142 -1.0038082e-08 -1.7026721e-08 -1.0010185e-08 -3.077341e-09 -384.79142 0 Loop time of 1.33433 on 1 procs for 911 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.791358693 -384.791418148 -384.791418148 Force two-norm initial, final = 0.0834117 3.57988e-11 Force max component initial, final = 0.059979 2.04796e-11 Final line search alpha, max atom move = 1 2.04796e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1605 | 1.1605 | 1.1605 | 0.0 | 86.98 Neigh | 0.012499 | 0.012499 | 0.012499 | 0.0 | 0.94 Comm | 0.064804 | 0.064804 | 0.064804 | 0.0 | 4.86 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.07 Other | | 0.09537 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1242782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242782 -384.78087 -384.78087 32.82175 12.166113 -5.4514884 91.750626 -384.78087 0 1242800 -384.78099 -384.78099 4.8407718 4.9014043 5.1724072 4.4485038 -384.78099 0 1242900 -384.78101 -384.78101 -0.87932574 0.45899972 -0.18701694 -2.90996 -384.78101 0 1243000 -384.78101 -384.78101 -0.065859413 -0.18759748 0.10952413 -0.11950489 -384.78101 0 1243100 -384.78101 -384.78101 -0.0091670733 0.034269288 0.10702953 -0.16880004 -384.78101 0 1243200 -384.78101 -384.78101 -0.042918586 -0.050035564 -0.036822408 -0.041897786 -384.78101 0 1243300 -384.78101 -384.78101 3.9345881e-05 -0.00033017936 -0.00021172727 0.00065994427 -384.78101 0 1243400 -384.78101 -384.78101 9.0555162e-05 0.00011333504 5.2467495e-05 0.00010586295 -384.78101 0 1243500 -384.78101 -384.78101 4.6034137e-06 4.5994548e-06 4.7867891e-06 4.4239971e-06 -384.78101 0 1243592 -384.78101 -384.78101 2.4476581e-08 4.2770655e-08 8.896469e-09 2.176262e-08 -384.78101 0 Loop time of 1.14511 on 1 procs for 810 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.780870269 -384.781007302 -384.781007302 Force two-norm initial, final = 0.116107 6.48785e-11 Force max component initial, final = 0.110367 5.14523e-11 Final line search alpha, max atom move = 1 5.14523e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99274 | 0.99274 | 0.99274 | 0.0 | 86.69 Neigh | 0.010288 | 0.010288 | 0.010288 | 0.0 | 0.90 Comm | 0.038436 | 0.038436 | 0.038436 | 0.0 | 3.36 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.07 Other | | 0.1027 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1243592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243592 -384.7554 -384.7554 78.877326 -9.7397916 21.072844 225.29893 -384.7554 0 1243600 -384.75592 -384.75592 18.735865 9.2946103 34.868825 12.04416 -384.75592 0 1243700 -384.75611 -384.75611 -0.069245521 0.086562 -0.29537605 0.0010774883 -384.75611 0 1243800 -384.75611 -384.75611 -0.088235521 -0.087940055 -0.098514815 -0.078251692 -384.75611 0 1243900 -384.75611 -384.75611 0.027554639 0.031744581 0.090109646 -0.039190309 -384.75611 0 1244000 -384.75611 -384.75611 -0.00018734216 -0.00017911675 -0.00019216859 -0.00019074113 -384.75611 0 1244053 -384.75611 -384.75611 7.984401e-06 8.5937806e-06 7.5987548e-06 7.7606675e-06 -384.75611 0 Loop time of 0.809382 on 1 procs for 461 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.755403705 -384.756109523 -384.756109523 Force two-norm initial, final = 0.28236 1.66927e-08 Force max component initial, final = 0.271024 1.03404e-08 Final line search alpha, max atom move = 1 1.03404e-08 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66675 | 0.66675 | 0.66675 | 0.0 | 82.38 Neigh | 0.053745 | 0.053745 | 0.053745 | 0.0 | 6.64 Comm | 0.043169 | 0.043169 | 0.043169 | 0.0 | 5.33 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.06 Other | | 0.04514 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244053 -384.71862 -384.71862 115.85278 -29.497612 42.671106 334.38484 -384.71862 0 1244100 -384.72007 -384.72007 -12.675114 -9.6167694 -36.847079 8.4385051 -384.72007 0 1244200 -384.72012 -384.72012 0.83639362 2.3717352 -0.74204062 0.87948629 -384.72012 0 1244300 -384.72013 -384.72013 1.2623806 2.4927628 -0.11543753 1.4098165 -384.72013 0 1244400 -384.72013 -384.72013 0.73735601 1.1643609 1.4521095 -0.40440234 -384.72013 0 1244500 -384.72013 -384.72013 -0.0082719024 -0.0069945279 -0.023200414 0.005379235 -384.72013 0 1244600 -384.72013 -384.72013 0.0014232074 0.0042570223 -0.0047589999 0.0047715998 -384.72013 0 1244700 -384.72013 -384.72013 5.1536783e-06 0.00012512323 -0.00010952492 -1.372752e-07 -384.72013 0 1244800 -384.72013 -384.72013 3.5945739e-08 -9.4730765e-07 8.6628126e-07 1.8886361e-07 -384.72013 0 1244864 -384.72013 -384.72013 -1.4133381e-09 1.1256093e-10 -3.0859301e-09 -1.266645e-09 -384.72013 0 Loop time of 0.85301 on 1 procs for 811 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 = -384.718619043 -384.720128468 -384.720128468 Force two-norm initial, final = 0.421509 5.36921e-12 Force max component initial, final = 0.402296 3.71316e-12 Final line search alpha, max atom move = 1 3.71316e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72013 | 0.72013 | 0.72013 | 0.0 | 84.42 Neigh | 0.035553 | 0.035553 | 0.035553 | 0.0 | 4.17 Comm | 0.024588 | 0.024588 | 0.024588 | 0.0 | 2.88 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.09 Other | | 0.07178 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244864 -384.67467 -384.67467 142.32162 -43.577232 59.311686 411.23041 -384.67467 0 1244900 -384.67674 -384.67674 -13.486198 -12.289202 -23.802884 -4.3665069 -384.67674 0 1245000 -384.67689 -384.67689 -0.78952729 -1.9572817 -0.68532687 0.27402667 -384.67689 0 1245100 -384.67689 -384.67689 0.26345612 0.25640864 0.44901454 0.084945193 -384.67689 0 1245200 -384.67689 -384.67689 0.093605984 0.26585421 0.080298536 -0.065334796 -384.67689 0 1245300 -384.67689 -384.67689 -0.041438509 -0.065725994 -0.047585186 -0.011004349 -384.67689 0 1245400 -384.67689 -384.67689 -4.2991581e-06 -2.3772672e-05 9.4414759e-06 1.433722e-06 -384.67689 0 1245500 -384.67689 -384.67689 -2.6565235e-06 -2.521289e-06 -2.2556564e-06 -3.1926252e-06 -384.67689 0 1245522 -384.67689 -384.67689 -4.4181294e-07 -1.9252478e-07 -1.4767711e-07 -9.8523691e-07 -384.67689 0 Loop time of 0.728081 on 1 procs for 658 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.674671968 -384.67689042 -384.67689042 Force two-norm initial, final = 0.519962 1.90669e-09 Force max component initial, final = 0.494833 1.18532e-09 Final line search alpha, max atom move = 1 1.18532e-09 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60066 | 0.60066 | 0.60066 | 0.0 | 82.50 Neigh | 0.049867 | 0.049867 | 0.049867 | 0.0 | 6.85 Comm | 0.020083 | 0.020083 | 0.020083 | 0.0 | 2.76 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.09 Other | | 0.05665 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245522 -384.62879 -384.62879 152.55993 -56.920841 67.837009 446.76363 -384.62879 0 1245600 -384.63133 -384.63133 -2.7274785 -3.3955478 -4.3310301 -0.45585744 -384.63133 0 1245700 -384.63136 -384.63136 -0.88075736 -1.8535657 -1.2781507 0.48944431 -384.63136 0 1245800 -384.63136 -384.63136 -0.6808583 -1.6824527 -0.2796763 -0.080445875 -384.63136 0 1245900 -384.63136 -384.63136 -1.663291 -1.3200101 -1.387939 -2.2819239 -384.63136 0 1246000 -384.63136 -384.63136 -0.023193203 0.057442552 -0.20127621 0.074254044 -384.63136 0 1246100 -384.63136 -384.63136 0.00058111865 -0.0067585863 0.025612697 -0.017110754 -384.63136 0 1246200 -384.63136 -384.63136 0.042106141 0.060907414 0.037164015 0.028246995 -384.63136 0 1246300 -384.63136 -384.63136 0.00016690878 0.0021524058 -0.0011836755 -0.00046800391 -384.63136 0 1246304 -384.63136 -384.63136 2.82624e-05 -0.00042294838 0.00043354828 7.4187299e-05 -384.63136 0 Loop time of 1.63051 on 1 procs for 782 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.628787294 -384.631361237 -384.631361237 Force two-norm initial, final = 0.566581 7.53424e-07 Force max component initial, final = 0.537707 5.21896e-07 Final line search alpha, max atom move = 1 5.21896e-07 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4346 | 1.4346 | 1.4346 | 0.0 | 87.99 Neigh | 0.044878 | 0.044878 | 0.044878 | 0.0 | 2.75 Comm | 0.038875 | 0.038875 | 0.038875 | 0.0 | 2.38 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.05 Other | | 0.1111 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246304 -384.58354 -384.58354 154.85603 -56.611471 70.93469 450.24488 -384.58354 0 1246400 -384.58607 -384.58607 -0.75241329 1.6026019 0.04673974 -3.9065815 -384.58607 0 1246500 -384.58611 -384.58611 0.23764909 0.17275232 0.38927047 0.15092449 -384.58611 0 1246600 -384.58611 -384.58611 0.28159686 0.76512646 -0.12086338 0.20052751 -384.58611 0 1246700 -384.58611 -384.58611 0.0024817419 -0.039032681 0.27813763 -0.23165972 -384.58611 0 1246800 -384.58611 -384.58611 0.024550232 -0.05275535 -0.002175684 0.12858173 -384.58611 0 1246900 -384.58611 -384.58611 -0.025568032 -0.046953377 -0.053434934 0.023684215 -384.58611 0 1247000 -384.58611 -384.58611 -0.0059808104 -0.0019281272 -0.0074015526 -0.0086127515 -384.58611 0 1247100 -384.58611 -384.58611 -7.8013534e-07 6.1299698e-05 3.3184741e-05 -9.6824845e-05 -384.58611 0 1247160 -384.58611 -384.58611 1.1971068e-07 9.1559843e-08 -3.4873827e-09 2.7105959e-07 -384.58611 0 Loop time of 1.20795 on 1 procs for 856 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.583539838 -384.586112807 -384.586112807 Force two-norm initial, final = 0.571085 4.47584e-10 Force max component initial, final = 0.542028 3.26262e-10 Final line search alpha, max atom move = 1 3.26262e-10 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99998 | 0.99998 | 0.99998 | 0.0 | 82.78 Neigh | 0.075987 | 0.075987 | 0.075987 | 0.0 | 6.29 Comm | 0.037558 | 0.037558 | 0.037558 | 0.0 | 3.11 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.08 Other | | 0.09328 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247160 -384.54155 -384.54155 147.41887 -53.060283 68.608648 426.70824 -384.54155 0 1247200 -384.54372 -384.54372 -0.18933937 3.1146625 -23.805157 20.122476 -384.54372 0 1247300 -384.54382 -384.54382 -2.1016137 -6.5624048 -0.12540429 0.38296814 -384.54382 0 1247400 -384.54382 -384.54382 -0.92630246 -1.9677208 -0.62996648 -0.18122009 -384.54382 0 1247500 -384.54382 -384.54382 -0.34714636 -0.27322921 -0.39979543 -0.36841445 -384.54382 0 1247600 -384.54382 -384.54382 0.0098490303 0.15421151 -0.22535568 0.10069126 -384.54382 0 1247700 -384.54382 -384.54382 -0.0017321372 -0.0069808548 -0.013788896 0.015573339 -384.54382 0 1247800 -384.54382 -384.54382 -0.031728823 -0.051672826 0.014175257 -0.057688898 -384.54382 0 1247900 -384.54382 -384.54382 5.4331621e-05 0.00035303084 0.0090498018 -0.0092398378 -384.54382 0 1247982 -384.54382 -384.54382 -4.3075416e-05 7.9406729e-05 0.00011739188 -0.00032602486 -384.54382 0 Loop time of 0.9712 on 1 procs for 822 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 = -384.541545977 -384.54382412 -384.54382412 Force two-norm initial, final = 0.541063 4.31026e-07 Force max component initial, final = 0.513824 3.9253e-07 Final line search alpha, max atom move = 1 3.9253e-07 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79849 | 0.79849 | 0.79849 | 0.0 | 82.22 Neigh | 0.051006 | 0.051006 | 0.051006 | 0.0 | 5.25 Comm | 0.041274 | 0.041274 | 0.041274 | 0.0 | 4.25 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.10 Other | | 0.07934 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247982 -384.50484 -384.50484 131.43963 -47.503111 61.864458 379.95753 -384.50484 0 1248000 -384.50646 -384.50646 -32.625418 -16.485044 -80.195677 -1.1955329 -384.50646 0 1248100 -384.50664 -384.50664 -0.17888695 2.5052931 -0.013260419 -3.0286935 -384.50664 0 1248200 -384.50664 -384.50664 0.56481531 1.4400031 0.18908779 0.065355082 -384.50664 0 1248300 -384.50664 -384.50664 0.79253138 1.2490791 -0.030171805 1.1586868 -384.50664 0 1248400 -384.50664 -384.50664 -0.038225271 -0.021911235 -0.052483445 -0.040281133 -384.50664 0 1248500 -384.50664 -384.50664 -0.000664302 0.00031474066 -0.00087641743 -0.0014312292 -384.50664 0 1248600 -384.50664 -384.50664 5.7430245e-07 3.5996865e-06 2.2427161e-06 -4.1194952e-06 -384.50664 0 1248669 -384.50664 -384.50664 7.5918842e-07 6.7817327e-07 8.5103772e-07 7.4835427e-07 -384.50664 0 Loop time of 0.825621 on 1 procs for 687 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.50484068 -384.506638827 -384.506638827 Force two-norm initial, final = 0.481786 1.60504e-09 Force max component initial, final = 0.457643 1.02523e-09 Final line search alpha, max atom move = 1 1.02523e-09 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7043 | 0.7043 | 0.7043 | 0.0 | 85.31 Neigh | 0.034476 | 0.034476 | 0.034476 | 0.0 | 4.18 Comm | 0.02169 | 0.02169 | 0.02169 | 0.0 | 2.63 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.09 Other | | 0.06426 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248669 -384.47445 -384.47445 110.47153 -39.71257 52.356438 318.77071 -384.47445 0 1248700 -384.47563 -384.47563 -19.425444 -11.282973 10.059789 -57.053148 -384.47563 0 1248800 -384.47571 -384.47571 1.1814239 -0.13593694 2.4804448 1.1997637 -384.47571 0 1248900 -384.47571 -384.47571 0.51433462 0.32666546 0.70408066 0.51225773 -384.47571 0 1249000 -384.47571 -384.47571 0.26675854 -0.0049110842 0.53093453 0.27425218 -384.47571 0 1249100 -384.47571 -384.47571 -0.10478708 0.078633031 -0.078068349 -0.31492593 -384.47571 0 1249200 -384.47571 -384.47571 -0.002221125 0.024336546 -0.040934499 0.0099345781 -384.47571 0 1249300 -384.47571 -384.47571 -3.3162993e-05 9.4780726e-05 0.0002252588 -0.00041952851 -384.47571 0 1249400 -384.47571 -384.47571 -6.6686413e-06 -3.8714432e-06 -3.331549e-06 -1.2802932e-05 -384.47571 0 1249448 -384.47571 -384.47571 -5.0636976e-09 -5.8173614e-09 -5.4329363e-09 -3.9407952e-09 -384.47571 0 Loop time of 0.845465 on 1 procs for 779 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.474445458 -384.475711866 -384.475711866 Force two-norm initial, final = 0.404151 1.20129e-11 Force max component initial, final = 0.384034 7.0106e-12 Final line search alpha, max atom move = 1 7.0106e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71583 | 0.71583 | 0.71583 | 0.0 | 84.67 Neigh | 0.045356 | 0.045356 | 0.045356 | 0.0 | 5.36 Comm | 0.021527 | 0.021527 | 0.021527 | 0.0 | 2.55 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.08 Other | | 0.06188 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249448 -384.45094 -384.45094 86.311274 -30.630804 41.086734 248.47789 -384.45094 0 1249500 -384.45168 -384.45168 -25.03692 -35.812696 -28.783614 -10.51445 -384.45168 0 1249600 -384.45172 -384.45172 -0.67356975 -0.82726284 -1.2690912 0.075644836 -384.45172 0 1249700 -384.45172 -384.45172 0.29623545 0.098128856 0.2092942 0.5812833 -384.45172 0 1249800 -384.45172 -384.45172 -0.078905856 -0.63505315 -0.046365146 0.44470073 -384.45172 0 1249900 -384.45172 -384.45172 0.22136041 0.1151324 0.19797291 0.35097593 -384.45172 0 1250000 -384.45172 -384.45172 0.052575876 -0.0030156803 0.12297185 0.037771453 -384.45172 0 1250100 -384.45172 -384.45172 0.021095454 0.017735898 0.054108292 -0.0085578278 -384.45172 0 1250200 -384.45172 -384.45172 -0.0011321842 -0.0058347457 -0.0048068273 0.0072450204 -384.45172 0 1250300 -384.45172 -384.45172 1.6434191e-05 -3.618828e-05 0.00011707799 -3.158714e-05 -384.45172 0 1250400 -384.45172 -384.45172 -1.5439417e-07 -1.2073155e-07 -2.01428e-07 -1.4102296e-07 -384.45172 0 1250500 -384.45172 -384.45172 -8.8614983e-09 -5.4521517e-08 9.7395211e-09 1.8197501e-08 -384.45172 0 1250584 -384.45172 -384.45172 -8.3985764e-10 -5.7955139e-10 -1.099842e-10 -1.8300373e-09 -384.45172 0 Loop time of 1.22028 on 1 procs for 1136 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.450942185 -384.451716205 -384.451716205 Force two-norm initial, final = 0.314983 3.3653e-12 Force max component initial, final = 0.299409 2.20501e-12 Final line search alpha, max atom move = 1 2.20501e-12 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0763 | 1.0763 | 1.0763 | 0.0 | 88.20 Neigh | 0.016418 | 0.016418 | 0.016418 | 0.0 | 1.35 Comm | 0.031024 | 0.031024 | 0.031024 | 0.0 | 2.54 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.09 Other | | 0.09525 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250584 -384.43463 -384.43463 60.288508 -20.930696 28.791419 173.0048 -384.43463 0 1250600 -384.43494 -384.43494 6.6840352 5.8971715 13.720444 0.43448993 -384.43494 0 1250601 -384.43494 -384.43494 6.6840352 5.8971715 13.720444 0.43448993 -384.43494 0 Loop time of 0.0410359 on 1 procs for 17 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.434632273 -384.43494478 -384.43494478 Force two-norm initial, final = 0.219298 0.0204705 Force max component initial, final = 0.208499 0.0165371 Final line search alpha, max atom move = 2.85259e-05 4.71735e-07 Iterations, force evaluations = 17 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029105 | 0.029105 | 0.029105 | 0.0 | 70.93 Neigh | 0.0076163 | 0.0076163 | 0.0076163 | 0.0 | 18.56 Comm | 0.0014551 | 0.0014551 | 0.0014551 | 0.0 | 3.55 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.06 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.08 Other | | 0.002802 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250601 -384.42554 -384.42554 40.095487 -6.5981594 28.958281 97.926338 -384.42554 0 1250700 -384.42585 -384.42585 -3.7438957 -3.6577725 -1.4442137 -6.1297009 -384.42585 0 1250800 -384.42585 -384.42585 0.8374295 0.74517849 2.3028184 -0.53570838 -384.42585 0 1250900 -384.42585 -384.42585 0.20688656 0.16117312 0.34841704 0.11106951 -384.42585 0 1251000 -384.42585 -384.42585 0.55465419 0.66256282 0.30303694 0.69836281 -384.42585 0 1251100 -384.42585 -384.42585 0.025000833 0.016074143 0.033657838 0.025270518 -384.42585 0 1251200 -384.42585 -384.42585 0.000313296 0.00091691201 0.00081151318 -0.00078853721 -384.42585 0 1251300 -384.42585 -384.42585 1.4756155e-07 -1.0717788e-06 3.4946577e-06 -1.9801942e-06 -384.42585 0 1251400 -384.42585 -384.42585 7.4839666e-09 1.5076495e-08 1.2946798e-08 -5.5713935e-09 -384.42585 0 1251401 -384.42585 -384.42585 -7.1931611e-09 -3.8146174e-09 -4.420254e-09 -1.3344612e-08 -384.42585 0 Loop time of 0.89036 on 1 procs for 800 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.425538218 -384.425847895 -384.425847895 Force two-norm initial, final = 0.128638 1.92232e-11 Force max component initial, final = 0.118029 1.60842e-11 Final line search alpha, max atom move = 1 1.60842e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77033 | 0.77033 | 0.77033 | 0.0 | 86.52 Neigh | 0.025301 | 0.025301 | 0.025301 | 0.0 | 2.84 Comm | 0.02257 | 0.02257 | 0.02257 | 0.0 | 2.53 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.09 Other | | 0.07122 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251401 -384.42395 -384.42395 7.0303995 -0.42430322 3.0916142 18.423887 -384.42395 0 1251500 -384.42396 -384.42396 0.0233847 1.0106905 -0.33704001 -0.60349635 -384.42396 0 1251600 -384.42396 -384.42396 -0.031305756 0.049632932 -0.071573565 -0.071976636 -384.42396 0 1251657 -384.42396 -384.42396 0.00035359954 -0.00039409595 0.0019917906 -0.00053689598 -384.42396 0 Loop time of 0.38005 on 1 procs for 256 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.42394577 -384.423956557 -384.423956557 Force two-norm initial, final = 0.0240917 2.78936e-06 Force max component initial, final = 0.0222077 2.40089e-06 Final line search alpha, max atom move = 1 2.40089e-06 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34504 | 0.34504 | 0.34504 | 0.0 | 90.79 Neigh | 0.0043068 | 0.0043068 | 0.0043068 | 0.0 | 1.13 Comm | 0.0073569 | 0.0073569 | 0.0073569 | 0.0 | 1.94 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.06 Other | | 0.02307 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251657 -384.42974 -384.42974 -20.546694 8.6900599 -9.5475377 -60.782603 -384.42974 0 1251700 -384.42979 -384.42979 -4.6084891 -3.0625967 -10.091111 -0.67175971 -384.42979 0 1251800 -384.42979 -384.42979 -1.2355369 -0.57430083 -1.1618566 -1.9704534 -384.42979 0 1251900 -384.42979 -384.42979 -0.46711419 -0.33688286 -0.82071092 -0.2437488 -384.42979 0 1252000 -384.42979 -384.42979 -0.025119621 -0.061976547 -0.020703468 0.0073211536 -384.42979 0 1252100 -384.42979 -384.42979 4.5191554e-05 0.00043192885 -0.0002390941 -5.7260084e-05 -384.42979 0 1252123 -384.42979 -384.42979 1.207642e-05 2.0319686e-05 -1.2560947e-05 2.847052e-05 -384.42979 0 Loop time of 0.684165 on 1 procs for 466 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.429741178 -384.429794457 -384.429794457 Force two-norm initial, final = 0.0773297 6.43121e-08 Force max component initial, final = 0.073267 3.43187e-08 Final line search alpha, max atom move = 1 3.43187e-08 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59173 | 0.59173 | 0.59173 | 0.0 | 86.49 Neigh | 0.014103 | 0.014103 | 0.014103 | 0.0 | 2.06 Comm | 0.025388 | 0.025388 | 0.025388 | 0.0 | 3.71 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.07 Other | | 0.05234 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1252123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252123 -384.44292 -384.44292 -46.717849 17.550987 -22.064701 -135.63983 -384.44292 0 1252200 -384.44316 -384.44316 1.6545534 3.818965 1.2371449 -0.092449657 -384.44316 0 1252300 -384.44317 -384.44317 -0.41804379 -0.54508177 -0.33525799 -0.37379161 -384.44317 0 1252400 -384.44317 -384.44317 -0.10008889 -0.055609091 -0.11304717 -0.13161041 -384.44317 0 1252500 -384.44317 -384.44317 0.0061014654 0.089634006 0.068225113 -0.13955472 -384.44317 0 1252600 -384.44317 -384.44317 0.00033748019 0.00034389752 0.00031026908 0.00035827396 -384.44317 0 1252700 -384.44317 -384.44317 1.6711059e-07 2.1897494e-07 1.91654e-07 9.070282e-08 -384.44317 0 1252757 -384.44317 -384.44317 -9.7559223e-11 -2.5681672e-08 1.4985093e-08 1.0403901e-08 -384.44317 0 Loop time of 0.838986 on 1 procs for 634 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.442921194 -384.443167294 -384.443167294 Force two-norm initial, final = 0.171992 1.04664e-10 Force max component initial, final = 0.163493 3.0951e-11 Final line search alpha, max atom move = 1 3.0951e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72986 | 0.72986 | 0.72986 | 0.0 | 86.99 Neigh | 0.013443 | 0.013443 | 0.013443 | 0.0 | 1.60 Comm | 0.017289 | 0.017289 | 0.017289 | 0.0 | 2.06 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.07 Other | | 0.07765 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1252757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252757 -384.4632 -384.4632 -70.851579 26.619539 -34.30589 -204.86838 -384.4632 0 1252800 -384.46374 -384.46374 -9.0418776 -13.692416 -4.8929036 -8.5403132 -384.46374 0 1252900 -384.46376 -384.46376 -0.090802241 -0.37332665 0.5705175 -0.46959757 -384.46376 0 1253000 -384.46376 -384.46376 0.91212662 0.71825258 1.5500944 0.46803287 -384.46376 0 1253100 -384.46376 -384.46376 0.027591651 0.12421538 -0.056444043 0.015003614 -384.46376 0 1253200 -384.46376 -384.46376 0.0010989594 0.00043393532 0.001165778 0.0016971649 -384.46376 0 1253300 -384.46376 -384.46376 5.2647787e-05 5.3629106e-05 4.8114022e-05 5.6200234e-05 -384.46376 0 1253400 -384.46376 -384.46376 3.9832527e-07 7.6311667e-07 1.7717333e-07 2.5468581e-07 -384.46376 0 1253500 -384.46376 -384.46376 -5.5501427e-09 6.4603035e-08 -5.3139739e-08 -2.8113725e-08 -384.46376 0 1253573 -384.46376 -384.46376 -1.1028121e-08 -6.8984401e-09 -1.5761724e-08 -1.0424197e-08 -384.46376 0 Loop time of 1.25963 on 1 procs for 816 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.46319645 -384.463762684 -384.463762684 Force two-norm initial, final = 0.260011 2.4277e-11 Force max component initial, final = 0.246915 1.89944e-11 Final line search alpha, max atom move = 1 1.89944e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1212 | 1.1212 | 1.1212 | 0.0 | 89.01 Neigh | 0.016793 | 0.016793 | 0.016793 | 0.0 | 1.33 Comm | 0.029926 | 0.029926 | 0.029926 | 0.0 | 2.38 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.08 Other | | 0.09049 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253573 -384.49085 -384.49085 -95.159231 33.504541 -46.130595 -272.85164 -384.49085 0 1253600 -384.49174 -384.49174 -8.4519822 -6.141701 -17.447359 -1.7668868 -384.49174 0 1253700 -384.49185 -384.49185 2.6866227 0.7413348 2.4782515 4.8402819 -384.49185 0 1253800 -384.49185 -384.49185 0.22270108 0.29952966 0.030636564 0.33793702 -384.49185 0 1253900 -384.49185 -384.49185 -0.0058990244 -0.0039588001 -0.0055713655 -0.0081669075 -384.49185 0 1254000 -384.49185 -384.49185 6.9802238e-06 -0.00054788831 -0.0003116323 0.00088046129 -384.49185 0 1254100 -384.49185 -384.49185 2.9249318e-09 -1.4995319e-09 1.0044937e-08 2.2938992e-10 -384.49185 0 1254167 -384.49185 -384.49185 -1.0041146e-08 -1.0620051e-08 -1.0739387e-08 -8.7640017e-09 -384.49185 0 Loop time of 0.683671 on 1 procs for 594 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 = -384.490848402 -384.491854851 -384.491854851 Force two-norm initial, final = 0.34596 2.70428e-11 Force max component initial, final = 0.328805 1.29397e-11 Final line search alpha, max atom move = 1 1.29397e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56406 | 0.56406 | 0.56406 | 0.0 | 82.51 Neigh | 0.041178 | 0.041178 | 0.041178 | 0.0 | 6.02 Comm | 0.020152 | 0.020152 | 0.020152 | 0.0 | 2.95 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.10 Other | | 0.05744 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254167 -384.52542 -384.52542 -116.62845 38.241733 -55.360878 -332.76621 -384.52542 0 1254200 -384.52682 -384.52682 -7.2186287 -2.0468002 1.0103563 -20.619442 -384.52682 0 1254300 -384.52692 -384.52692 -1.9464826 -4.6413451 2.747919 -3.9460215 -384.52692 0 1254400 -384.52692 -384.52692 -0.37875177 -0.67076715 0.011857401 -0.47734556 -384.52692 0 1254500 -384.52692 -384.52692 -0.082910089 -0.097374264 -0.015619941 -0.13573606 -384.52692 0 1254600 -384.52692 -384.52692 0.002071817 -0.00090176127 0.0077737412 -0.00065652893 -384.52692 0 1254700 -384.52692 -384.52692 0.00015078854 0.00010509293 0.00025550558 9.176711e-05 -384.52692 0 1254800 -384.52692 -384.52692 5.9390798e-05 1.4273305e-05 7.6197774e-05 8.7701316e-05 -384.52692 0 1254900 -384.52692 -384.52692 2.2757966e-06 2.6578352e-06 1.8700395e-06 2.2995151e-06 -384.52692 0 1254912 -384.52692 -384.52692 2.3405082e-07 4.9191564e-07 -1.6702176e-07 3.7725857e-07 -384.52692 0 Loop time of 0.949782 on 1 procs for 745 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.525418627 -384.526923385 -384.526923385 Force two-norm initial, final = 0.421343 7.76371e-10 Force max component initial, final = 0.400933 5.92471e-10 Final line search alpha, max atom move = 1 5.92471e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79759 | 0.79759 | 0.79759 | 0.0 | 83.98 Neigh | 0.056937 | 0.056937 | 0.056937 | 0.0 | 5.99 Comm | 0.024055 | 0.024055 | 0.024055 | 0.0 | 2.53 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.09 Other | | 0.07024 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254912 -384.56533 -384.56533 -131.17925 44.11746 -61.219266 -376.43595 -384.56533 0 1255000 -384.56728 -384.56728 -13.963071 -8.0763591 -22.414061 -11.398794 -384.56728 0 1255100 -384.5673 -384.5673 0.96413974 0.9641303 0.63429997 1.293989 -384.5673 0 1255200 -384.5673 -384.5673 -0.1924064 -0.1531285 -0.23280225 -0.19128846 -384.5673 0 1255300 -384.5673 -384.5673 0.029347674 -0.0050661101 0.046076764 0.047032368 -384.5673 0 1255400 -384.5673 -384.5673 0.0029770825 0.0049615425 -0.008116143 0.012085848 -384.5673 0 1255459 -384.5673 -384.5673 0.00030157677 0.00021828065 0.0002316599 0.00045478976 -384.5673 0 Loop time of 0.747183 on 1 procs for 547 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.56533214 -384.56730042 -384.56730042 Force two-norm initial, final = 0.47676 7.53385e-07 Force max component initial, final = 0.453448 5.47903e-07 Final line search alpha, max atom move = 1 5.47903e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63726 | 0.63726 | 0.63726 | 0.0 | 85.29 Neigh | 0.0268 | 0.0268 | 0.0268 | 0.0 | 3.59 Comm | 0.017727 | 0.017727 | 0.017727 | 0.0 | 2.37 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.08 Other | | 0.06468 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255459 -384.60946 -384.60946 -141.47429 46.886282 -65.07698 -406.23217 -384.60946 0 1255500 -384.61164 -384.61164 -23.199186 -46.283581 12.261615 -35.575593 -384.61164 0 1255600 -384.61179 -384.61179 -0.42512674 -0.73078109 -0.73664569 0.19204657 -384.61179 0 1255700 -384.61179 -384.61179 0.2239976 0.29112051 0.27007806 0.11079423 -384.61179 0 1255800 -384.61179 -384.61179 0.14341865 0.11368349 0.0031994426 0.31337301 -384.61179 0 1255900 -384.61179 -384.61179 -0.0002680367 -0.001460032 0.0050697971 -0.0044138752 -384.61179 0 1256000 -384.61179 -384.61179 0.017285286 0.020946112 0.040971109 -0.010061362 -384.61179 0 1256100 -384.61179 -384.61179 0.0011074522 0.0013551028 0.00069852931 0.0012687247 -384.61179 0 1256200 -384.61179 -384.61179 -0.00012491773 -0.00013057206 -0.00012563407 -0.00011854707 -384.61179 0 1256203 -384.61179 -384.61179 0.0016163358 0.0012394255 0.0021426309 0.0014669511 -384.61179 0 Loop time of 0.818761 on 1 procs for 744 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.609463585 -384.611792622 -384.611792622 Force two-norm initial, final = 0.514413 3.4671e-06 Force max component initial, final = 0.489221 2.57983e-06 Final line search alpha, max atom move = 1 2.57983e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69157 | 0.69157 | 0.69157 | 0.0 | 84.47 Neigh | 0.031028 | 0.031028 | 0.031028 | 0.0 | 3.79 Comm | 0.023899 | 0.023899 | 0.023899 | 0.0 | 2.92 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.10 Other | | 0.07131 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256203 -384.65546 -384.65546 -143.65467 47.901743 -64.580376 -414.28538 -384.65546 0 1256300 -384.6579 -384.6579 0.27719248 -1.3763376 -6.3611384 8.5690535 -384.6579 0 1256400 -384.65792 -384.65792 1.4816082 1.3702486 3.2534121 -0.17883609 -384.65792 0 1256500 -384.65792 -384.65792 0.21506656 0.44714479 -0.046053346 0.24410825 -384.65792 0 1256600 -384.65792 -384.65792 0.028840542 0.13736973 -0.056558439 0.0057103337 -384.65792 0 1256663 -384.65792 -384.65792 0.00010791396 -0.0017285536 0.0027849026 -0.00073260707 -384.65792 0 Loop time of 0.624291 on 1 procs for 460 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.655462262 -384.657921885 -384.657921885 Force two-norm initial, final = 0.524531 4.05097e-06 Force max component initial, final = 0.498792 3.35233e-06 Final line search alpha, max atom move = 1 3.35233e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49088 | 0.49088 | 0.49088 | 0.0 | 78.63 Neigh | 0.039417 | 0.039417 | 0.039417 | 0.0 | 6.31 Comm | 0.016402 | 0.016402 | 0.016402 | 0.0 | 2.63 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.08 Other | | 0.07703 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256663 -384.7004 -384.7004 -137.10688 42.840207 -58.996588 -395.16426 -384.7004 0 1256700 -384.70244 -384.70244 29.193751 64.731209 20.230081 2.6199633 -384.70244 0 1256800 -384.70266 -384.70266 -6.467208 -7.4239341 -7.7091477 -4.2685422 -384.70266 0 1256900 -384.70267 -384.70267 -0.57695965 -0.57943266 -0.26007694 -0.89136935 -384.70267 0 1257000 -384.70267 -384.70267 0.0096123686 -0.11363566 0.06851728 0.073955488 -384.70267 0 1257044 -384.70267 -384.70267 0.078908243 0.10064212 0.13298404 0.0030985704 -384.70267 0 Loop time of 0.64293 on 1 procs for 381 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.700399715 -384.70266795 -384.70266795 Force two-norm initial, final = 0.499761 0.000229811 Force max component initial, final = 0.475652 0.000160043 Final line search alpha, max atom move = 1 0.000160043 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51476 | 0.51476 | 0.51476 | 0.0 | 80.06 Neigh | 0.059573 | 0.059573 | 0.059573 | 0.0 | 9.27 Comm | 0.014916 | 0.014916 | 0.014916 | 0.0 | 2.32 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.07 Other | | 0.05317 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257044 -384.74041 -384.74041 -119.72887 31.641244 -47.132238 -343.69562 -384.74041 0 1257100 -384.74204 -384.74204 -4.2441214 -19.835215 27.581901 -20.479051 -384.74204 0 1257200 -384.74214 -384.74214 0.023523259 0.085860549 -0.017269101 0.0019783281 -384.74214 0 1257300 -384.74214 -384.74214 0.079041845 -0.13957855 -0.059805105 0.43650919 -384.74214 0 1257400 -384.74214 -384.74214 0.029833197 -0.024973522 -0.018678082 0.1331512 -384.74214 0 1257500 -384.74214 -384.74214 -0.0094732178 0.0080720136 0.015229299 -0.051720966 -384.74214 0 1257600 -384.74214 -384.74214 -0.010825192 -0.006335945 -0.016196891 -0.0099427413 -384.74214 0 1257700 -384.74214 -384.74214 -0.00037634792 -0.00055859197 -3.4759769e-05 -0.00053569202 -384.74214 0 1257781 -384.74214 -384.74214 1.051069e-07 -4.6432162e-06 4.7264814e-06 2.3205552e-07 -384.74214 0 Loop time of 0.787469 on 1 procs for 737 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 = -384.740406369 -384.742139686 -384.742139686 Force two-norm initial, final = 0.433596 8.0564e-09 Force max component initial, final = 0.413605 5.68702e-09 Final line search alpha, max atom move = 1 5.68702e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65917 | 0.65917 | 0.65917 | 0.0 | 83.71 Neigh | 0.0369 | 0.0369 | 0.0369 | 0.0 | 4.69 Comm | 0.023343 | 0.023343 | 0.023343 | 0.0 | 2.96 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.10 Other | | 0.06709 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257781 -384.77121 -384.77121 -91.317852 14.627648 -28.726332 -259.85487 -384.77121 0 1257800 -384.77206 -384.77206 33.031124 49.896572 -39.202759 88.399559 -384.77206 0 1257900 -384.7722 -384.7722 -1.331746 -2.5920335 0.84110426 -2.2443089 -384.7722 0 1258000 -384.7722 -384.7722 -0.099549832 0.23649119 0.74419319 -1.2793339 -384.7722 0 1258100 -384.7722 -384.7722 0.010352907 -0.018137913 0.062333293 -0.01313666 -384.7722 0 1258200 -384.7722 -384.7722 0.0042269226 -0.02938342 0.018125145 0.023939044 -384.7722 0 1258300 -384.7722 -384.7722 0.00065837608 0.00063255756 0.0008014872 0.00054108347 -384.7722 0 1258400 -384.7722 -384.7722 1.8651444e-07 1.6537472e-07 5.5900007e-06 -5.1958321e-06 -384.7722 0 1258465 -384.7722 -384.7722 5.6858926e-09 7.1312403e-09 7.0051134e-09 2.9213241e-09 -384.7722 0 Loop time of 1.10043 on 1 procs for 684 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.771210357 -384.772203541 -384.772203541 Force two-norm initial, final = 0.326183 3.00704e-11 Force max component initial, final = 0.31265 8.57754e-12 Final line search alpha, max atom move = 1 8.57754e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95638 | 0.95638 | 0.95638 | 0.0 | 86.91 Neigh | 0.026469 | 0.026469 | 0.026469 | 0.0 | 2.41 Comm | 0.037309 | 0.037309 | 0.037309 | 0.0 | 3.39 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.07 Other | | 0.07936 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258465 -384.78854 -384.78854 -51.179832 -4.8544579 -4.6191984 -144.06584 -384.78854 0 1258500 -384.78884 -384.78884 -3.3801137 0.95767564 -6.4178251 -4.6801917 -384.78884 0 1258600 -384.78886 -384.78886 1.7700413 1.6070083 2.2007695 1.5023461 -384.78886 0 1258700 -384.78886 -384.78886 1.1962628 0.3983429 0.56777041 2.6226751 -384.78886 0 1258800 -384.78886 -384.78886 0.31768125 0.88813802 -0.14093081 0.20583653 -384.78886 0 1258900 -384.78886 -384.78886 -0.023667748 -0.092211845 -0.050229939 0.071438541 -384.78886 0 1259000 -384.78886 -384.78886 -0.00078393959 0.00028985774 -0.0015343783 -0.0011072983 -384.78886 0 1259100 -384.78886 -384.78886 0.00014195495 0.00029174286 1.6117986e-05 0.00011800401 -384.78886 0 1259200 -384.78886 -384.78886 3.7909205e-07 2.2636346e-07 4.6924609e-07 4.416666e-07 -384.78886 0 1259266 -384.78886 -384.78886 -2.5411855e-08 -2.2491228e-08 -3.4437656e-08 -1.9306683e-08 -384.78886 0 Loop time of 0.974533 on 1 procs for 801 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.788542585 -384.788859961 -384.788859961 Force two-norm initial, final = 0.180078 5.65766e-11 Force max component initial, final = 0.173312 4.14249e-11 Final line search alpha, max atom move = 1 4.14249e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84746 | 0.84746 | 0.84746 | 0.0 | 86.96 Neigh | 0.025262 | 0.025262 | 0.025262 | 0.0 | 2.59 Comm | 0.024685 | 0.024685 | 0.024685 | 0.0 | 2.53 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.09 Other | | 0.07612 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259266 -384.78982 -384.78982 -3.6338483 -25.157939 22.301383 -8.0449885 -384.78982 0 1259300 -384.78984 -384.78984 0.66393518 0.79488997 0.47518651 0.72172906 -384.78984 0 1259400 -384.78984 -384.78984 0.26754064 0.38857021 0.12828885 0.28576287 -384.78984 0 1259500 -384.78984 -384.78984 0.24737643 0.27797105 0.28488266 0.17927558 -384.78984 0 1259600 -384.78984 -384.78984 0.16462893 0.20982993 0.34456895 -0.060512102 -384.78984 0 1259700 -384.78984 -384.78984 0.12681027 -0.010535146 0.41627801 -0.025312042 -384.78984 0 1259800 -384.78984 -384.78984 0.015054994 0.0050380243 -0.010809516 0.050936473 -384.78984 0 1259809 -384.78984 -384.78984 -0.058568153 -0.090821878 -0.066254239 -0.018628342 -384.78984 0 Loop time of 0.674379 on 1 procs for 543 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789817378 -384.789841089 -384.789841089 Force two-norm initial, final = 0.0435925 0.000137898 Force max component initial, final = 0.0302627 0.000109255 Final line search alpha, max atom move = 1 0.000109255 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60221 | 0.60221 | 0.60221 | 0.0 | 89.30 Neigh | 0.0053668 | 0.0053668 | 0.0053668 | 0.0 | 0.80 Comm | 0.01557 | 0.01557 | 0.01557 | 0.0 | 2.31 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.08 Other | | 0.05053 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1259809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259809 -384.77521 -384.77521 44.246946 -44.94138 49.177516 128.5047 -384.77521 0 1259900 -384.77546 -384.77546 -2.2545237 -2.1078713 -4.1906338 -0.46506612 -384.77546 0 1260000 -384.77546 -384.77546 -0.3335346 -0.4863908 -0.33316542 -0.18104758 -384.77546 0 1260100 -384.77546 -384.77546 -0.46408029 -0.30768893 -1.041582 -0.042969969 -384.77546 0 1260200 -384.77546 -384.77546 -0.91105888 -1.1259301 -0.81620239 -0.79104413 -384.77546 0 1260300 -384.77546 -384.77546 0.024919099 0.052156488 -0.016356569 0.038957378 -384.77546 0 1260400 -384.77546 -384.77546 0.0048867881 0.0037779973 0.0053245214 0.0055578455 -384.77546 0 1260500 -384.77546 -384.77546 0.00062979165 0.0051480912 -0.0071526269 0.0038939106 -384.77546 0 1260581 -384.77546 -384.77546 2.6243617e-06 2.3865367e-06 -2.339184e-06 7.8257324e-06 -384.77546 0 Loop time of 0.934184 on 1 procs for 772 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.775205328 -384.775457758 -384.775457758 Force two-norm initial, final = 0.179431 1.04617e-07 Force max component initial, final = 0.154579 2.35684e-08 Final line search alpha, max atom move = 1 2.35684e-08 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81593 | 0.81593 | 0.81593 | 0.0 | 87.34 Neigh | 0.018801 | 0.018801 | 0.018801 | 0.0 | 2.01 Comm | 0.023869 | 0.023869 | 0.023869 | 0.0 | 2.56 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.09 Other | | 0.07462 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260581 -384.74866 -384.74866 81.123802 -65.450212 69.064105 239.75751 -384.74866 0 1260587 -384.74907 -384.74907 -42.11883 -141.04359 -285.58453 300.27163 -384.74907 0 Loop time of 0.0326018 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 = -384.748662324 -384.7490744 -384.7490744 Force two-norm initial, final = 0.320313 0.527256 Force max component initial, final = 0.288424 0.361367 Final line search alpha, max atom move = 3.33531e-08 1.20527e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025715 | 0.025715 | 0.025715 | 0.0 | 78.88 Neigh | 0.0031431 | 0.0031431 | 0.0031431 | 0.0 | 9.64 Comm | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.08 Other | | 0.002691 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260587 -384.71186 -384.71186 71.825522 -218.89803 -199.06732 633.44192 -384.71186 0 1260600 -384.71411 -384.71411 20.925841 19.678908 21.073047 22.025568 -384.71411 0 1260700 -384.71473 -384.71473 -0.57855631 -2.9154542 0.44109556 0.73868969 -384.71473 0 1260800 -384.71474 -384.71474 0.038758127 0.50217347 -0.90406153 0.51816244 -384.71474 0 1260900 -384.71474 -384.71474 -0.0060604787 0.0093150869 -0.0019496476 -0.025546876 -384.71474 0 1261000 -384.71474 -384.71474 0.0046597785 0.039036451 -0.0092849839 -0.015772131 -384.71474 0 1261100 -384.71474 -384.71474 3.7926156e-05 4.39958e-05 -3.1982436e-05 0.0001017651 -384.71474 0 1261200 -384.71474 -384.71474 2.668445e-07 8.9471585e-07 -3.1749529e-07 2.2331294e-07 -384.71474 0 1261300 -384.71474 -384.71474 -3.7443034e-09 1.8665529e-08 1.4880647e-08 -4.4779086e-08 -384.71474 0 1261373 -384.71474 -384.71474 1.9401044e-08 1.7804159e-08 1.3628083e-08 2.677089e-08 -384.71474 0 Loop time of 0.985975 on 1 procs for 786 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.711855481 -384.714740377 -384.714740377 Force two-norm initial, final = 0.85074 4.91671e-11 Force max component initial, final = 0.762148 3.21881e-11 Final line search alpha, max atom move = 1 3.21881e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8466 | 0.8466 | 0.8466 | 0.0 | 85.86 Neigh | 0.034114 | 0.034114 | 0.034114 | 0.0 | 3.46 Comm | 0.025768 | 0.025768 | 0.025768 | 0.0 | 2.61 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.09 Other | | 0.07838 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261373 -384.67377 -384.67377 128.53315 -76.874185 90.311726 372.16189 -384.67377 0 1261400 -384.67542 -384.67542 21.08946 14.141472 32.230476 16.896432 -384.67542 0 1261500 -384.6756 -384.6756 -1.6842116 -1.7442648 -1.5379654 -1.7704046 -384.6756 0 1261600 -384.6756 -384.6756 0.14853256 -0.15927545 0.082008964 0.52286415 -384.6756 0 1261700 -384.6756 -384.6756 0.32624482 0.29163994 0.40496841 0.28212611 -384.6756 0 1261800 -384.6756 -384.6756 -0.080876795 -0.10732686 -0.063930906 -0.071372618 -384.6756 0 1261900 -384.6756 -384.6756 -0.0023063474 0.0043129382 -0.010583198 -0.00064878263 -384.6756 0 1262000 -384.6756 -384.6756 -0.056399542 -0.061899379 -0.063728552 -0.043570694 -384.6756 0 1262100 -384.6756 -384.6756 0.00020727534 0.0025883445 0.0036310787 -0.0055975972 -384.6756 0 1262200 -384.6756 -384.6756 -2.5375134e-06 -3.610203e-06 -5.0319963e-07 -3.4991375e-06 -384.6756 0 1262300 -384.6756 -384.6756 2.0916051e-08 2.7297428e-08 1.8146373e-08 1.7304353e-08 -384.6756 0 1262400 -384.6756 -384.6756 3.6666116e-10 7.1342602e-10 8.7822808e-10 -4.916706e-10 -384.6756 0 1262405 -384.6756 -384.6756 -1.5351726e-10 -4.5237293e-10 -1.8158909e-10 1.7341025e-10 -384.6756 0 Loop time of 1.3461 on 1 procs for 1032 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.673766665 -384.675596696 -384.675596696 Force two-norm initial, final = 0.48514 2.02204e-12 Force max component initial, final = 0.447832 5.44598e-13 Final line search alpha, max atom move = 1 5.44598e-13 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1606 | 1.1606 | 1.1606 | 0.0 | 86.22 Neigh | 0.034499 | 0.034499 | 0.034499 | 0.0 | 2.56 Comm | 0.033246 | 0.033246 | 0.033246 | 0.0 | 2.47 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 0.08 Other | | 0.1164 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262405 -384.70288 -384.70288 -88.716937 -30.935577 15.413729 -250.62896 -384.70288 0 1262500 -384.70377 -384.70377 0.18711154 -1.2150996 1.6813111 0.09512309 -384.70377 0 1262600 -384.70377 -384.70377 0.97494358 1.7623397 0.022332256 1.1401588 -384.70377 0 1262700 -384.70377 -384.70377 -0.24867571 -0.18572756 -0.29150992 -0.26878966 -384.70377 0 1262770 -384.70377 -384.70377 0.00066211062 0.0015889457 0.0020268325 -0.0016294463 -384.70377 0 Loop time of 0.838881 on 1 procs for 365 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.702879891 -384.703770318 -384.703770318 Force two-norm initial, final = 0.314856 5.35449e-06 Force max component initial, final = 0.301648 2.43883e-06 Final line search alpha, max atom move = 1 2.43883e-06 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66974 | 0.66974 | 0.66974 | 0.0 | 79.84 Neigh | 0.041902 | 0.041902 | 0.041902 | 0.0 | 5.00 Comm | 0.012703 | 0.012703 | 0.012703 | 0.0 | 1.51 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.05 Other | | 0.1141 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 63 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 : 1262770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262770 -384.66469 -384.66469 123.58002 -83.690833 98.282903 356.14798 -384.66469 0 1262800 -384.66627 -384.66627 31.524833 8.5769687 29.337966 56.659563 -384.66627 0 1262900 -384.66636 -384.66636 1.250537 1.4551076 1.3184736 0.97802992 -384.66636 0 1263000 -384.66637 -384.66637 -0.22278517 -0.7254766 -0.089982626 0.14710371 -384.66637 0 1263100 -384.66637 -384.66637 -0.01329504 -0.019875538 0.0036756584 -0.023685242 -384.66637 0 1263200 -384.66637 -384.66637 -1.755577e-06 -4.8625893e-05 9.1356001e-05 -4.7996839e-05 -384.66637 0 1263300 -384.66637 -384.66637 -6.3190568e-08 -1.2505675e-08 -1.5140383e-07 -2.5662204e-08 -384.66637 0 1263335 -384.66637 -384.66637 7.6737226e-09 -5.4518778e-09 1.3874686e-08 1.4598359e-08 -384.66637 0 Loop time of 0.611614 on 1 procs for 565 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.664694266 -384.666366492 -384.666366492 Force two-norm initial, final = 0.470066 3.28297e-11 Force max component initial, final = 0.428585 1.75648e-11 Final line search alpha, max atom move = 1 1.75648e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52299 | 0.52299 | 0.52299 | 0.0 | 85.51 Neigh | 0.023506 | 0.023506 | 0.023506 | 0.0 | 3.84 Comm | 0.016498 | 0.016498 | 0.016498 | 0.0 | 2.70 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.09 Other | | 0.04794 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263335 -384.629 -384.629 120.31173 -75.838828 91.226503 345.54751 -384.629 0 1263400 -384.6305 -384.6305 0.44535636 29.681227 -25.69734 -2.6478173 -384.6305 0 1263500 -384.63055 -384.63055 0.25133039 -0.23213572 0.70367206 0.28245482 -384.63055 0 1263600 -384.63055 -384.63055 -0.053604065 0.040173153 -0.053702578 -0.14728277 -384.63055 0 1263700 -384.63055 -384.63055 0.080679915 0.19036746 0.38721445 -0.33554216 -384.63055 0 1263704 -384.63055 -384.63055 0.010491806 0.049343632 0.027123514 -0.04499173 -384.63055 0 Loop time of 0.463121 on 1 procs for 369 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.628996915 -384.630550141 -384.630550141 Force two-norm initial, final = 0.453345 0.000114997 Force max component initial, final = 0.415908 5.94148e-05 Final line search alpha, max atom move = 1 5.94148e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39132 | 0.39132 | 0.39132 | 0.0 | 84.50 Neigh | 0.025593 | 0.025593 | 0.025593 | 0.0 | 5.53 Comm | 0.012065 | 0.012065 | 0.012065 | 0.0 | 2.61 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.08 Other | | 0.0337 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263704 -384.59742 -384.59742 108.52968 -64.654353 79.602506 310.64088 -384.59742 0 1263800 -384.59866 -384.59866 1.2867045 0.018903894 0.091723318 3.7494863 -384.59866 0 1263900 -384.59867 -384.59867 -0.10255591 -0.39818062 -0.12828617 0.21879907 -384.59867 0 1264000 -384.59867 -384.59867 0.58091172 0.44865312 0.30211992 0.99196213 -384.59867 0 1264100 -384.59867 -384.59867 -0.002226356 0.037918783 0.028553547 -0.073151398 -384.59867 0 1264200 -384.59867 -384.59867 -4.9592823e-05 0.00034051838 1.9015339e-05 -0.00050831219 -384.59867 0 1264300 -384.59867 -384.59867 7.9787786e-10 2.4881076e-08 -1.6441251e-08 -6.0461914e-09 -384.59867 0 1264318 -384.59867 -384.59867 -3.0484566e-09 8.5805423e-09 -9.3698943e-09 -8.3560179e-09 -384.59867 0 Loop time of 0.730509 on 1 procs for 614 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.59742048 -384.598667327 -384.598667327 Force two-norm initial, final = 0.405909 3.19649e-11 Force max component initial, final = 0.373966 1.12814e-11 Final line search alpha, max atom move = 1 1.12814e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62983 | 0.62983 | 0.62983 | 0.0 | 86.22 Neigh | 0.023725 | 0.023725 | 0.023725 | 0.0 | 3.25 Comm | 0.017655 | 0.017655 | 0.017655 | 0.0 | 2.42 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.08 Other | | 0.05858 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264318 -384.57144 -384.57144 90.60657 -51.631552 64.87343 258.57783 -384.57144 0 1264400 -384.57228 -384.57228 6.094731 10.629991 1.3665242 6.2876775 -384.57228 0 1264500 -384.5723 -384.5723 1.4815525 2.2907485 1.7490645 0.40484434 -384.5723 0 1264600 -384.5723 -384.5723 0.010487804 0.13835453 0.15696485 -0.26385597 -384.5723 0 1264700 -384.5723 -384.5723 -0.024683227 -0.14846263 -0.0045377357 0.078950681 -384.5723 0 1264763 -384.5723 -384.5723 0.016357612 0.018854944 0.017214417 0.013003476 -384.5723 0 Loop time of 0.616605 on 1 procs for 445 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.571439419 -384.572302683 -384.572302683 Force two-norm initial, final = 0.336912 3.53564e-05 Force max component initial, final = 0.311345 2.2709e-05 Final line search alpha, max atom move = 1 2.2709e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51414 | 0.51414 | 0.51414 | 0.0 | 83.38 Neigh | 0.028517 | 0.028517 | 0.028517 | 0.0 | 4.62 Comm | 0.013249 | 0.013249 | 0.013249 | 0.0 | 2.15 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.07 Other | | 0.06021 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264763 -384.55196 -384.55196 68.636687 -37.592658 48.342307 195.16041 -384.55196 0 1264800 -384.55244 -384.55244 -2.1745526 -0.92632401 -4.9508247 -0.64650893 -384.55244 0 1264900 -384.55246 -384.55246 -0.16179801 -0.25959691 0.24014456 -0.46594167 -384.55246 0 1265000 -384.55246 -384.55246 -0.14295194 -0.35388148 0.19501887 -0.26999323 -384.55246 0 1265100 -384.55246 -384.55246 -0.13804472 -0.13830606 0.029716257 -0.30554436 -384.55246 0 1265200 -384.55246 -384.55246 -0.011960437 -0.25142857 0.18443755 0.031109708 -384.55246 0 1265239 -384.55246 -384.55246 -0.0016668287 -0.043798141 0.0086070812 0.030190574 -384.55246 0 Loop time of 0.699381 on 1 procs for 476 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.55196234 -384.552457272 -384.552457272 Force two-norm initial, final = 0.25379 6.5787e-05 Force max component initial, final = 0.235022 5.27549e-05 Final line search alpha, max atom move = 1 5.27549e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54325 | 0.54325 | 0.54325 | 0.0 | 77.68 Neigh | 0.047219 | 0.047219 | 0.047219 | 0.0 | 6.75 Comm | 0.026496 | 0.026496 | 0.026496 | 0.0 | 3.79 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.07 Other | | 0.08185 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265239 -384.53921 -384.53921 45.404674 -21.987217 31.194831 127.00641 -384.53921 0 1265300 -384.53941 -384.53941 -9.701148 -4.1744054 -16.113242 -8.815797 -384.53941 0 1265400 -384.53942 -384.53942 0.030587209 -0.0012933329 0.03194072 0.06111424 -384.53942 0 1265500 -384.53942 -384.53942 0.0037752108 0.057013756 0.031997056 -0.07768518 -384.53942 0 1265600 -384.53942 -384.53942 3.7938253e-07 2.8152433e-06 -2.1235942e-06 4.4649855e-07 -384.53942 0 1265700 -384.53942 -384.53942 -1.1865689e-08 8.7777403e-08 -2.8476447e-08 -9.4898022e-08 -384.53942 0 1265730 -384.53942 -384.53942 1.4809904e-08 3.7412094e-08 1.5486027e-08 -8.4684104e-09 -384.53942 0 Loop time of 0.648493 on 1 procs for 491 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.539210879 -384.539421208 -384.539421208 Force two-norm initial, final = 0.164524 5.13527e-11 Force max component initial, final = 0.152966 4.50648e-11 Final line search alpha, max atom move = 1 4.50648e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51421 | 0.51421 | 0.51421 | 0.0 | 79.29 Neigh | 0.01515 | 0.01515 | 0.01515 | 0.0 | 2.34 Comm | 0.03056 | 0.03056 | 0.03056 | 0.0 | 4.71 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.012756 | 0.012756 | 0.012756 | 0.0 | 1.97 Other | | 0.07571 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265730 -384.53363 -384.53363 20.286857 -6.6878682 13.854525 53.693915 -384.53363 0 1265800 -384.53367 -384.53367 0.061261136 0.83779835 -1.1820793 0.5280644 -384.53367 0 1265900 -384.53367 -384.53367 -0.31274807 0.72276322 -0.77238759 -0.88861983 -384.53367 0 1266000 -384.53367 -384.53367 0.36619748 0.72296356 0.010192285 0.36543658 -384.53367 0 1266100 -384.53367 -384.53367 -0.71001397 -1.1674078 -1.4525467 0.48991256 -384.53367 0 1266200 -384.53367 -384.53367 -0.00050869386 -0.001861084 -0.00029738009 0.0006323825 -384.53367 0 1266300 -384.53367 -384.53367 -0.00062217999 -0.0015415476 0.00024709384 -0.00057208617 -384.53367 0 1266329 -384.53367 -384.53367 -1.119164e-06 1.02132e-06 -1.4253852e-06 -2.9534267e-06 -384.53367 0 Loop time of 0.712949 on 1 procs for 599 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.533629253 -384.533671882 -384.533671882 Force two-norm initial, final = 0.069528 2.51143e-08 Force max component initial, final = 0.0646737 5.37817e-09 Final line search alpha, max atom move = 1 5.37817e-09 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64013 | 0.64013 | 0.64013 | 0.0 | 89.79 Neigh | 0.0051837 | 0.0051837 | 0.0051837 | 0.0 | 0.73 Comm | 0.016117 | 0.016117 | 0.016117 | 0.0 | 2.26 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.09 Other | | 0.05079 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266329 -384.5362 -384.5362 -8.64677 3.0546713 -6.0124116 -22.98257 -384.5362 0 1266400 -384.53621 -384.53621 0.20857726 -0.035700179 0.7172194 -0.055787426 -384.53621 0 1266500 -384.53621 -384.53621 0.00071775067 -0.024811098 -0.016962159 0.043926508 -384.53621 0 1266600 -384.53621 -384.53621 -0.014037416 -0.027720507 0.07556408 -0.089955821 -384.53621 0 1266700 -384.53621 -384.53621 -0.0010607295 -0.0003298017 -0.0023262594 -0.00052612737 -384.53621 0 1266735 -384.53621 -384.53621 5.4983173e-07 -6.713057e-05 0.0001518579 -8.3077832e-05 -384.53621 0 Loop time of 0.462905 on 1 procs for 406 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.536199653 -384.536212214 -384.536212214 Force two-norm initial, final = 0.0303761 5.61531e-07 Force max component initial, final = 0.0276832 1.82915e-07 Final line search alpha, max atom move = 1 1.82915e-07 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.414 | 0.414 | 0.414 | 0.0 | 89.44 Neigh | 0.0023592 | 0.0023592 | 0.0023592 | 0.0 | 0.51 Comm | 0.010978 | 0.010978 | 0.010978 | 0.0 | 2.37 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.09 Other | | 0.03508 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1266735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266735 -384.54595 -384.54595 -33.292969 17.657367 -22.926088 -94.610185 -384.54595 0 1266800 -384.54608 -384.54608 -4.6414187 -3.7236848 -5.1533784 -5.047193 -384.54608 0 1266900 -384.54608 -384.54608 1.1541 2.0419496 0.7942848 0.62606551 -384.54608 0 1267000 -384.54608 -384.54608 0.38146036 0.77649112 -0.2760374 0.64392737 -384.54608 0 1267100 -384.54608 -384.54608 0.32509935 0.27139166 0.43424584 0.26966054 -384.54608 0 1267200 -384.54608 -384.54608 0.00068011371 0.0020174529 -0.0015591836 0.0015820718 -384.54608 0 1267300 -384.54608 -384.54608 1.3229861e-05 -4.5210409e-05 3.1236114e-05 5.3663878e-05 -384.54608 0 1267400 -384.54608 -384.54608 1.1749573e-06 1.1160784e-06 1.2870195e-06 1.1217741e-06 -384.54608 0 1267500 -384.54608 -384.54608 8.032497e-09 9.937151e-08 -8.228712e-08 7.0131018e-09 -384.54608 0 1267522 -384.54608 -384.54608 1.6632753e-09 1.6222413e-09 1.5335767e-09 1.8340079e-09 -384.54608 0 Loop time of 0.884414 on 1 procs for 787 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.545954851 -384.546078641 -384.546078641 Force two-norm initial, final = 0.122817 3.98761e-12 Force max component initial, final = 0.113959 2.20915e-12 Final line search alpha, max atom move = 1 2.20915e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76472 | 0.76472 | 0.76472 | 0.0 | 86.47 Neigh | 0.029968 | 0.029968 | 0.029968 | 0.0 | 3.39 Comm | 0.021814 | 0.021814 | 0.021814 | 0.0 | 2.47 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.09 Other | | 0.06699 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267522 -384.56283 -384.56283 -57.078982 30.801729 -39.649447 -162.38923 -384.56283 0 1267600 -384.56318 -384.56318 -0.019882007 3.59104 -0.78269676 -2.8679893 -384.56318 0 1267700 -384.56319 -384.56319 -0.073273851 -0.0033104605 -0.12033241 -0.09617868 -384.56319 0 1267800 -384.56319 -384.56319 0.015120714 -0.00096865307 0.058896777 -0.012565983 -384.56319 0 1267900 -384.56319 -384.56319 -0.0098490299 -0.087502064 -0.072605022 0.13056 -384.56319 0 1268000 -384.56319 -384.56319 6.0124601e-05 2.9063871e-05 -0.00038664909 0.00053795902 -384.56319 0 1268100 -384.56319 -384.56319 7.376206e-07 1.9665745e-08 -7.5296243e-07 2.9461585e-06 -384.56319 0 1268170 -384.56319 -384.56319 -1.2976415e-07 -9.2139863e-08 -1.3369105e-07 -1.6346153e-07 -384.56319 0 Loop time of 0.776944 on 1 procs for 648 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.562830163 -384.563189588 -384.563189588 Force two-norm initial, final = 0.210849 2.77919e-10 Force max component initial, final = 0.195588 1.9689e-10 Final line search alpha, max atom move = 1 1.9689e-10 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63099 | 0.63099 | 0.63099 | 0.0 | 81.21 Neigh | 0.018144 | 0.018144 | 0.018144 | 0.0 | 2.34 Comm | 0.043261 | 0.043261 | 0.043261 | 0.0 | 5.57 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.08 Other | | 0.08383 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 41 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 : 1268170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268170 -384.58606 -384.58606 -77.126531 45.251382 -55.280557 -221.35042 -384.58606 0 1268200 -384.58666 -384.58666 74.131817 114.79284 42.118925 65.483689 -384.58666 0 1268300 -384.58708 -384.58708 -2.700871 -0.45031544 -4.2918783 -3.3604192 -384.58708 0 1268400 -384.58708 -384.58708 0.87045729 0.53002618 1.0333413 1.0480044 -384.58708 0 1268500 -384.58708 -384.58708 0.92147102 0.48965376 1.4226594 0.85209991 -384.58708 0 1268600 -384.58708 -384.58708 0.098759025 0.11368773 0.12826796 0.054321381 -384.58708 0 1268700 -384.58708 -384.58708 0.0016586649 0.0044014785 0.0055397619 -0.0049652457 -384.58708 0 1268800 -384.58708 -384.58708 7.6573366e-05 0.00048893906 0.00047442973 -0.0007336487 -384.58708 0 1268900 -384.58708 -384.58708 -3.527571e-05 -3.2344077e-05 -3.84378e-05 -3.5045254e-05 -384.58708 0 1268991 -384.58708 -384.58708 2.1408482e-08 9.5070304e-09 2.6661013e-08 2.8057402e-08 -384.58708 0 Loop time of 1.00974 on 1 procs for 821 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.586058304 -384.587079108 -384.587079108 Force two-norm initial, final = 0.288569 4.80863e-11 Force max component initial, final = 0.266576 3.37927e-11 Final line search alpha, max atom move = 1 3.37927e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89029 | 0.89029 | 0.89029 | 0.0 | 88.17 Neigh | 0.027005 | 0.027005 | 0.027005 | 0.0 | 2.67 Comm | 0.023165 | 0.023165 | 0.023165 | 0.0 | 2.29 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.08 Other | | 0.06832 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268991 -384.61558 -384.61558 -95.136883 56.707251 -69.205793 -272.91211 -384.61558 0 1269000 -384.61633 -384.61633 7.7618762 -32.859588 56.801247 -0.65603085 -384.61633 0 1269028 -384.61687 -384.61687 -23.448438 18.9892 -25.350829 -63.983683 -384.61687 0 Loop time of 0.0764821 on 1 procs for 37 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 = -384.615583714 -384.616869932 -384.616869932 Force two-norm initial, final = 0.356309 0.0868033 Force max component initial, final = 0.328627 0.0770512 Final line search alpha, max atom move = 1.10606e-06 8.52234e-08 Iterations, force evaluations = 37 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055863 | 0.055863 | 0.055863 | 0.0 | 73.04 Neigh | 0.012183 | 0.012183 | 0.012183 | 0.0 | 15.93 Comm | 0.0026116 | 0.0026116 | 0.0026116 | 0.0 | 3.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.07 Other | | 0.005751 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269028 -384.64956 -384.64956 -131.21931 85.304471 -105.7846 -373.1778 -384.64956 0 1269100 -384.65149 -384.65149 -6.7726452 22.023363 14.031701 -56.373 -384.65149 0 1269200 -384.65156 -384.65156 1.2679097 1.0849562 1.0456528 1.67312 -384.65156 0 1269300 -384.65156 -384.65156 -0.010693294 0.25650931 0.37891029 -0.66749948 -384.65156 0 1269400 -384.65156 -384.65156 0.1697529 0.79181066 -0.24249138 -0.040060585 -384.65156 0 1269500 -384.65156 -384.65156 0.07503886 0.096801204 -0.1150819 0.24339728 -384.65156 0 1269600 -384.65156 -384.65156 0.04936734 0.01271957 0.0042334436 0.131149 -384.65156 0 1269700 -384.65156 -384.65156 0.013944087 0.0023462852 0.020339008 0.019146967 -384.65156 0 1269800 -384.65156 -384.65156 -0.00021682804 0.0035732655 -0.0045134783 0.00028972865 -384.65156 0 1269900 -384.65156 -384.65156 -4.4168857e-06 5.4455626e-05 -1.5576648e-05 -5.2129635e-05 -384.65156 0 1270000 -384.65156 -384.65156 -2.5373885e-06 -2.1330508e-06 -2.9848897e-06 -2.4942251e-06 -384.65156 0 1270100 -384.65156 -384.65156 5.7286416e-09 -3.6040064e-08 -3.0491918e-08 8.3717907e-08 -384.65156 0 1270137 -384.65156 -384.65156 -2.5124529e-09 6.6094859e-10 5.4094043e-10 -8.7392478e-09 -384.65156 0 Loop time of 1.52092 on 1 procs for 1109 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.649559021 -384.651559753 -384.651559753 Force two-norm initial, final = 0.4882 2.08233e-11 Force max component initial, final = 0.449301 1.05236e-11 Final line search alpha, max atom move = 1 1.05236e-11 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2988 | 1.2988 | 1.2988 | 0.0 | 85.39 Neigh | 0.048695 | 0.048695 | 0.048695 | 0.0 | 3.20 Comm | 0.032614 | 0.032614 | 0.032614 | 0.0 | 2.14 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.07 Other | | 0.1395 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 97 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270137 -384.68722 -384.68722 -115.81973 72.854635 -88.979459 -331.33438 -384.68722 0 1270200 -384.68873 -384.68873 -7.5301585 -39.771405 2.8013273 14.379602 -384.68873 0 1270300 -384.6888 -384.6888 -0.93793921 -0.88864172 -0.74546474 -1.1797112 -384.6888 0 1270400 -384.6888 -384.6888 0.023388645 0.30700489 0.13548935 -0.37232831 -384.6888 0 1270500 -384.6888 -384.6888 0.14717383 0.1543392 0.18938881 0.097793501 -384.6888 0 1270600 -384.6888 -384.6888 0.00082630428 -0.051510804 0.02061777 0.033371948 -384.6888 0 1270700 -384.6888 -384.6888 0.00094658419 0.0010433832 -1.7677757e-05 0.0018140471 -384.6888 0 1270800 -384.6888 -384.6888 1.8249559e-05 0.00018345632 -0.00024134234 0.0001126347 -384.6888 0 1270900 -384.6888 -384.6888 1.7112139e-09 -2.9186045e-08 -2.6520539e-08 6.0840226e-08 -384.6888 0 1270992 -384.6888 -384.6888 5.7588683e-09 1.2593814e-08 1.8448009e-08 -1.3765218e-08 -384.6888 0 Loop time of 1.4377 on 1 procs for 855 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.68722357 -384.68879661 -384.68879661 Force two-norm initial, final = 0.435049 3.18742e-11 Force max component initial, final = 0.398833 2.22037e-11 Final line search alpha, max atom move = 1 2.22037e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2102 | 1.2102 | 1.2102 | 0.0 | 84.18 Neigh | 0.026585 | 0.026585 | 0.026585 | 0.0 | 1.85 Comm | 0.040833 | 0.040833 | 0.040833 | 0.0 | 2.84 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.06 Other | | 0.1591 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270992 -384.72423 -384.72423 -113.0497 77.7361 -92.30463 -324.58056 -384.72423 0 1271000 -384.72532 -384.72532 -138.45722 -141.9532 -107.61102 -165.80744 -384.72532 0 1271100 -384.72576 -384.72576 -1.1729825 -2.2561814 3.2552098 -4.5179758 -384.72576 0 1271200 -384.72576 -384.72576 -0.022040815 -0.55388159 -0.10907178 0.59683093 -384.72576 0 1271300 -384.72576 -384.72576 0.028461981 0.017520492 0.066640514 0.0012249354 -384.72576 0 1271400 -384.72576 -384.72576 -7.9630984e-05 -6.6144921e-05 -8.2238003e-05 -9.0510027e-05 -384.72576 0 1271500 -384.72576 -384.72576 1.566977e-08 3.9636217e-08 -3.8407366e-08 4.578046e-08 -384.72576 0 1271600 -384.72576 -384.72576 -9.9358697e-09 -8.7517503e-09 -1.0400156e-08 -1.0655703e-08 -384.72576 0 1271678 -384.72576 -384.72576 -1.1363068e-09 -7.4230785e-11 -3.0889917e-09 -2.4569795e-10 -384.72576 0 Loop time of 1.13023 on 1 procs for 686 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.724228681 -384.725763038 -384.725763038 Force two-norm initial, final = 0.429522 3.82634e-12 Force max component initial, final = 0.390627 3.71724e-12 Final line search alpha, max atom move = 1 3.71724e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81679 | 0.81679 | 0.81679 | 0.0 | 72.27 Neigh | 0.072888 | 0.072888 | 0.072888 | 0.0 | 6.45 Comm | 0.076873 | 0.076873 | 0.076873 | 0.0 | 6.80 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.06 Other | | 0.1628 | | | 14.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271678 -384.75753 -384.75753 -99.516989 78.131529 -89.51646 -287.16604 -384.75753 0 1271700 -384.7586 -384.7586 -0.55430297 -6.7489371 1.9989822 3.087046 -384.7586 0 1271800 -384.75874 -384.75874 1.7654753 2.8223511 0.87677588 1.5972988 -384.75874 0 1271900 -384.75875 -384.75875 -0.086965104 -0.12869786 -0.25037778 0.11818033 -384.75875 0 1272000 -384.75875 -384.75875 -0.045334069 -0.044772333 -0.054098521 -0.037131351 -384.75875 0 1272100 -384.75875 -384.75875 -0.00026742026 -0.00024374613 -0.00025615076 -0.0003023639 -384.75875 0 1272188 -384.75875 -384.75875 -8.53111e-09 -2.2948961e-09 -2.165918e-08 -1.6392542e-09 -384.75875 0 Loop time of 0.815143 on 1 procs for 510 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.757528806 -384.758750242 -384.758750242 Force two-norm initial, final = 0.38534 2.77621e-11 Force max component initial, final = 0.345536 2.60606e-11 Final line search alpha, max atom move = 1 2.60606e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65084 | 0.65084 | 0.65084 | 0.0 | 79.84 Neigh | 0.029822 | 0.029822 | 0.029822 | 0.0 | 3.66 Comm | 0.015475 | 0.015475 | 0.015475 | 0.0 | 1.90 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.06 Other | | 0.1184 | | | 14.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272188 -384.78251 -384.78251 -72.77077 75.846568 -79.208228 -214.95065 -384.78251 0 1272200 -384.78308 -384.78308 -52.904284 -35.17665 19.542511 -143.07871 -384.78308 0 1272300 -384.78321 -384.78321 -7.0290802 -7.7010629 -7.9799074 -5.4062703 -384.78321 0 1272400 -384.78322 -384.78322 -0.23596398 -0.10825797 -0.14794552 -0.45168846 -384.78322 0 1272500 -384.78322 -384.78322 -0.76352208 -0.39770261 -0.6130074 -1.2798562 -384.78322 0 1272600 -384.78322 -384.78322 0.15382064 0.1510415 0.074110051 0.23631035 -384.78322 0 1272700 -384.78322 -384.78322 0.00017139206 0.00012337622 0.00024964662 0.00014115333 -384.78322 0 1272800 -384.78322 -384.78322 1.345254e-05 6.082042e-06 2.072046e-05 1.3555117e-05 -384.78322 0 1272900 -384.78322 -384.78322 -5.5899387e-08 -1.4108686e-08 -8.76335e-08 -6.5955974e-08 -384.78322 0 1272979 -384.78322 -384.78322 -2.5297999e-09 -1.8418362e-09 -2.1568236e-09 -3.5907398e-09 -384.78322 0 Loop time of 1.1464 on 1 procs for 791 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.782513253 -384.783215494 -384.783215494 Force two-norm initial, final = 0.298786 5.80983e-12 Force max component initial, final = 0.258601 4.32046e-12 Final line search alpha, max atom move = 1 4.32046e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96324 | 0.96324 | 0.96324 | 0.0 | 84.02 Neigh | 0.047236 | 0.047236 | 0.047236 | 0.0 | 4.12 Comm | 0.03661 | 0.03661 | 0.03661 | 0.0 | 3.19 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.07 Other | | 0.0983 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272979 -384.79582 -384.79582 -38.100675 59.004097 -60.868332 -112.43779 -384.79582 0 1273000 -384.79601 -384.79601 -3.1137958 -3.1115465 -3.4328329 -2.7970081 -384.79601 0 1273100 -384.79603 -384.79603 0.0822052 1.1487409 -0.3260687 -0.57605664 -384.79603 0 1273200 -384.79603 -384.79603 0.77471702 0.75587057 0.31901524 1.2492653 -384.79603 0 1273300 -384.79603 -384.79603 -0.1172181 -0.47299478 -0.0081129882 0.12945346 -384.79603 0 1273400 -384.79603 -384.79603 0.050967722 0.064218719 0.047982315 0.040702131 -384.79603 0 1273500 -384.79603 -384.79603 -0.06674199 -0.13405983 -0.045023562 -0.02114258 -384.79603 0 1273600 -384.79603 -384.79603 -0.0001490283 -0.00025997911 0.0010194622 -0.001206568 -384.79603 0 1273700 -384.79603 -384.79603 -4.9157677e-05 -2.5373857e-05 -7.3771959e-05 -4.8327214e-05 -384.79603 0 1273768 -384.79603 -384.79603 8.0102926e-08 4.3551583e-08 9.2544486e-08 1.0421271e-07 -384.79603 0 Loop time of 1.27142 on 1 procs for 789 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.795823491 -384.796031065 -384.796031065 Force two-norm initial, final = 0.173631 1.80305e-10 Force max component initial, final = 0.135256 1.2537e-10 Final line search alpha, max atom move = 1 1.2537e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1 | 1.1 | 1.1 | 0.0 | 86.51 Neigh | 0.037038 | 0.037038 | 0.037038 | 0.0 | 2.91 Comm | 0.028318 | 0.028318 | 0.028318 | 0.0 | 2.23 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.07 Other | | 0.1049 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273768 -384.79409 -384.79409 6.3497738 42.002933 -39.984644 17.031032 -384.79409 0 1273800 -384.79412 -384.79412 1.6340577 1.8795695 1.6627288 1.3598747 -384.79412 0 1273900 -384.79412 -384.79412 -0.90063923 -1.7296205 -1.0597979 0.087500653 -384.79412 0 1274000 -384.79412 -384.79412 0.14449256 0.0052479561 0.12816166 0.30006807 -384.79412 0 1274100 -384.79412 -384.79412 0.08744313 0.38560775 -0.013090396 -0.11018796 -384.79412 0 1274200 -384.79412 -384.79412 0.0013778882 0.0015183269 0.003193148 -0.00057781027 -384.79412 0 1274300 -384.79412 -384.79412 -8.6273217e-07 2.9998716e-07 -1.8384683e-06 -1.0497154e-06 -384.79412 0 1274400 -384.79412 -384.79412 5.1014176e-09 5.1636153e-09 5.3785441e-09 4.7620935e-09 -384.79412 0 1274424 -384.79412 -384.79412 7.923217e-10 1.2680026e-09 -4.6327532e-10 1.5722378e-09 -384.79412 0 Loop time of 1.00095 on 1 procs for 656 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.794092652 -384.794123863 -384.794123863 Force two-norm initial, final = 0.0741283 5.6126e-12 Force max component initial, final = 0.0505241 1.89119e-12 Final line search alpha, max atom move = 1 1.89119e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85055 | 0.85055 | 0.85055 | 0.0 | 84.97 Neigh | 0.013927 | 0.013927 | 0.013927 | 0.0 | 1.39 Comm | 0.021396 | 0.021396 | 0.021396 | 0.0 | 2.14 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.08 Other | | 0.1141 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274424 -384.77592 -384.77592 56.296445 19.570455 -10.555939 159.87482 -384.77592 0 1274500 -384.77629 -384.77629 -7.3300097 -11.815019 -5.3229932 -4.8520171 -384.77629 0 1274600 -384.77629 -384.77629 0.034323655 0.015129419 0.063127646 0.024713902 -384.77629 0 1274700 -384.77629 -384.77629 0.0089914378 0.0087191387 0.0044471959 0.013807979 -384.77629 0 1274800 -384.77629 -384.77629 0.00014624863 0.00014570058 0.00013838659 0.00015465872 -384.77629 0 1274900 -384.77629 -384.77629 7.959387e-09 -1.8759345e-09 1.6286351e-08 9.4677447e-09 -384.77629 0 1274981 -384.77629 -384.77629 -2.1187683e-09 1.2001135e-09 -2.4461332e-09 -5.110285e-09 -384.77629 0 Loop time of 1.06815 on 1 procs for 557 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.775924566 -384.776294873 -384.776294873 Force two-norm initial, final = 0.201392 7.28087e-12 Force max component initial, final = 0.192311 6.14655e-12 Final line search alpha, max atom move = 1 6.14655e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94088 | 0.94088 | 0.94088 | 0.0 | 88.08 Neigh | 0.043574 | 0.043574 | 0.043574 | 0.0 | 4.08 Comm | 0.014658 | 0.014658 | 0.014658 | 0.0 | 1.37 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.05 Other | | 0.06842 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1274981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274981 -384.74348 -384.74348 101.42715 -0.93747718 15.980263 289.23865 -384.74348 0 1275000 -384.74448 -384.74448 -6.3981642 -9.0297833 11.784537 -21.949246 -384.74448 0 1275100 -384.74462 -384.74462 -0.21649021 -4.7961508 3.6609599 0.4857203 -384.74462 0 1275200 -384.74462 -384.74462 -0.40338539 -0.1356624 -0.75815813 -0.31633565 -384.74462 0 1275300 -384.74462 -384.74462 0.061077346 0.068750327 0.049992613 0.064489097 -384.74462 0 1275400 -384.74462 -384.74462 -8.3811554e-07 -2.0903293e-05 1.9689503e-05 -1.300556e-06 -384.74462 0 1275500 -384.74462 -384.74462 -1.5069143e-07 -1.3406042e-07 -1.1201325e-07 -2.0600063e-07 -384.74462 0 1275548 -384.74462 -384.74462 -1.782338e-09 6.8294349e-10 -3.4682242e-09 -2.5617334e-09 -384.74462 0 Loop time of 1.29307 on 1 procs for 567 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.743484771 -384.744624231 -384.744624231 Force two-norm initial, final = 0.361119 9.12314e-12 Force max component initial, final = 0.347948 4.17285e-12 Final line search alpha, max atom move = 1 4.17285e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1106 | 1.1106 | 1.1106 | 0.0 | 85.88 Neigh | 0.056868 | 0.056868 | 0.056868 | 0.0 | 4.40 Comm | 0.018646 | 0.018646 | 0.018646 | 0.0 | 1.44 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.016247 | 0.016247 | 0.016247 | 0.0 | 1.26 Other | | 0.0906 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 57 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275548 -384.70115 -384.70115 135.16624 -21.071273 37.248033 389.32196 -384.70115 0 1275600 -384.70309 -384.70309 51.580751 8.7186331 58.036339 87.98728 -384.70309 0 1275700 -384.70316 -384.70316 -0.15927706 -0.038999248 0.10503012 -0.54386205 -384.70316 0 1275800 -384.70316 -384.70316 0.13443332 -0.064473739 0.1941 0.2736737 -384.70316 0 1275900 -384.70316 -384.70316 -0.00057684494 -0.002672612 -0.0010064823 0.0019485596 -384.70316 0 1276000 -384.70316 -384.70316 -1.9386326e-08 1.2005802e-08 5.0629905e-07 -5.7646383e-07 -384.70316 0 1276091 -384.70316 -384.70316 1.1003861e-09 2.1087883e-09 -1.4594357e-09 2.6518057e-09 -384.70316 0 Loop time of 0.922739 on 1 procs for 543 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.701152588 -384.703164834 -384.703164834 Force two-norm initial, final = 0.487959 7.2479e-12 Force max component initial, final = 0.468416 3.18996e-12 Final line search alpha, max atom move = 1 3.18996e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78523 | 0.78523 | 0.78523 | 0.0 | 85.10 Neigh | 0.05252 | 0.05252 | 0.05252 | 0.0 | 5.69 Comm | 0.0327 | 0.0327 | 0.0327 | 0.0 | 3.54 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.06 Other | | 0.05162 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 71 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276091 -384.65324 -384.65324 157.50612 -35.567229 53.383079 454.70252 -384.65324 0 1276100 -384.65522 -384.65522 84.375831 48.834708 120.1162 84.176584 -384.65522 0 1276200 -384.6559 -384.6559 2.8282392 0.8741151 -0.84011813 8.4507207 -384.6559 0 1276300 -384.65591 -384.65591 0.16799696 0.21129428 0.1840243 0.1086723 -384.65591 0 1276400 -384.65591 -384.65591 0.33062886 0.1855868 0.40806649 0.3982333 -384.65591 0 1276500 -384.65591 -384.65591 -0.40096973 -0.46575555 -0.25320634 -0.48394729 -384.65591 0 1276560 -384.65591 -384.65591 -0.055950983 -0.051996018 -0.042924322 -0.072932608 -384.65591 0 Loop time of 0.663511 on 1 procs for 469 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.653238597 -384.655912385 -384.655912385 Force two-norm initial, final = 0.571638 0.000137303 Force max component initial, final = 0.547189 8.77502e-05 Final line search alpha, max atom move = 1 8.77502e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51348 | 0.51348 | 0.51348 | 0.0 | 77.39 Neigh | 0.035501 | 0.035501 | 0.035501 | 0.0 | 5.35 Comm | 0.0302 | 0.0302 | 0.0302 | 0.0 | 4.55 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.07 Other | | 0.08376 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 85 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276560 -384.60474 -384.60474 163.75334 -49.179641 61.537119 478.90256 -384.60474 0 1276600 -384.60712 -384.60712 13.866786 15.981478 14.171555 11.447324 -384.60712 0 1276700 -384.60732 -384.60732 1.8210038 3.0480148 1.0057094 1.4092873 -384.60732 0 1276800 -384.60733 -384.60733 -0.033366044 -0.11363658 0.45237256 -0.43883412 -384.60733 0 1276900 -384.60733 -384.60733 -0.022575254 -0.094564015 -0.071691559 0.098529812 -384.60733 0 1277000 -384.60733 -384.60733 -0.001132094 -0.0018245316 0.00038308339 -0.0019548338 -384.60733 0 1277100 -384.60733 -384.60733 0.00079133342 0.001376505 0.00046470408 0.00053279114 -384.60733 0 1277200 -384.60733 -384.60733 -2.948072e-06 -4.9606449e-06 -2.1511688e-06 -1.7324023e-06 -384.60733 0 1277300 -384.60733 -384.60733 -2.7582701e-08 4.3816695e-08 4.9889443e-08 -1.7645424e-07 -384.60733 0 1277330 -384.60733 -384.60733 2.5094356e-09 4.5776717e-09 1.2245454e-09 1.7260896e-09 -384.60733 0 Loop time of 0.851768 on 1 procs for 770 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.604737936 -384.607326458 -384.607326458 Force two-norm initial, final = 0.603843 9.10748e-12 Force max component initial, final = 0.576452 5.51287e-12 Final line search alpha, max atom move = 1 5.51287e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69999 | 0.69999 | 0.69999 | 0.0 | 82.18 Neigh | 0.072212 | 0.072212 | 0.072212 | 0.0 | 8.48 Comm | 0.021169 | 0.021169 | 0.021169 | 0.0 | 2.49 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.08 Other | | 0.05754 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277330 -384.55763 -384.55763 162.5194 -49.55948 64.66686 472.45082 -384.55763 0 1277400 -384.5604 -384.5604 8.9884641 -26.618207 28.782424 24.801175 -384.5604 0 1277500 -384.56043 -384.56043 -0.51946982 2.3769494 -0.30750648 -3.6278524 -384.56043 0 1277600 -384.56044 -384.56044 0.023878662 0.28387086 -0.11802385 -0.094211021 -384.56044 0 1277700 -384.56044 -384.56044 -3.2401449e-05 -0.00037133005 -0.0010837106 0.0013578363 -384.56044 0 1277711 -384.56044 -384.56044 8.2699611e-05 0.0044897921 -0.0056352942 0.0013936009 -384.56044 0 Loop time of 0.57833 on 1 procs for 381 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.557633862 -384.560435489 -384.560435489 Force two-norm initial, final = 0.59615 9.10335e-06 Force max component initial, final = 0.568837 6.78647e-06 Final line search alpha, max atom move = 1 6.78647e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47183 | 0.47183 | 0.47183 | 0.0 | 81.59 Neigh | 0.035591 | 0.035591 | 0.035591 | 0.0 | 6.15 Comm | 0.04026 | 0.04026 | 0.04026 | 0.0 | 6.96 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.06 Other | | 0.0302 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 81 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277711 -384.5152 -384.5152 150.96554 -48.31899 62.256682 438.95892 -384.5152 0 1277800 -384.51759 -384.51759 -4.2400789 0.43006267 -8.9216793 -4.2286202 -384.51759 0 1277900 -384.51759 -384.51759 0.022294256 -0.050938866 0.80395334 -0.6861317 -384.51759 0 1278000 -384.5176 -384.5176 0.15000317 0.18285847 0.1029502 0.16420085 -384.5176 0 1278100 -384.5176 -384.5176 0.2961872 0.15921862 0.3089192 0.4204238 -384.5176 0 1278200 -384.5176 -384.5176 0.0037002592 -0.0094322131 0.017509732 0.0030232586 -384.5176 0 1278300 -384.5176 -384.5176 -0.00035613966 -0.00068022782 0.00015401491 -0.00054220606 -384.5176 0 1278400 -384.5176 -384.5176 -1.4665997e-05 -0.00014190642 5.7498786e-06 9.2158549e-05 -384.5176 0 1278487 -384.5176 -384.5176 -1.575613e-09 -5.4964827e-09 -3.4888807e-08 3.5658451e-08 -384.5176 0 Loop time of 1.15194 on 1 procs for 776 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.515196349 -384.51759516 -384.51759516 Force two-norm initial, final = 0.554289 6.24758e-11 Force max component initial, final = 0.528655 4.2939e-11 Final line search alpha, max atom move = 1 4.2939e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0097 | 1.0097 | 1.0097 | 0.0 | 87.65 Neigh | 0.022805 | 0.022805 | 0.022805 | 0.0 | 1.98 Comm | 0.033914 | 0.033914 | 0.033914 | 0.0 | 2.94 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.06 Other | | 0.08462 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278487 -384.47818 -384.47818 134.31427 -42.274587 56.561199 388.65619 -384.47818 0 1278500 -384.47973 -384.47973 -9.0157945 -17.552343 -7.8302416 -1.6647992 -384.47973 0 1278600 -384.48004 -384.48004 1.1420781 0.94907772 7.5875399 -5.1103835 -384.48004 0 1278700 -384.48004 -384.48004 -0.036525008 -0.09194217 0.08830879 -0.10594164 -384.48004 0 1278800 -384.48004 -384.48004 0.19544465 -0.067041963 0.16874832 0.48462759 -384.48004 0 1278898 -384.48004 -384.48004 7.9659531e-05 0.00032116756 -2.115248e-05 -6.1036482e-05 -384.48004 0 Loop time of 0.577871 on 1 procs for 411 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.478178721 -384.48004493 -384.48004493 Force two-norm initial, final = 0.490667 2.44252e-06 Force max component initial, final = 0.468196 5.39541e-07 Final line search alpha, max atom move = 1 5.39541e-07 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44539 | 0.44539 | 0.44539 | 0.0 | 77.07 Neigh | 0.040296 | 0.040296 | 0.040296 | 0.0 | 6.97 Comm | 0.015338 | 0.015338 | 0.015338 | 0.0 | 2.65 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.05 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.07 Other | | 0.0761 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278898 -384.44777 -384.44777 111.9653 -35.446987 47.867012 323.47586 -384.44777 0 1278900 -384.44786 -384.44786 -14.012692 -1.7421935 4.7878215 -45.083703 -384.44786 0 1279000 -384.44905 -384.44905 12.022851 5.3660467 21.015619 9.6868864 -384.44905 0 1279100 -384.44906 -384.44906 0.021546913 -0.14065458 -0.1366829 0.34197822 -384.44906 0 1279200 -384.44906 -384.44906 -0.068471611 -0.12129094 0.18586057 -0.26998446 -384.44906 0 1279300 -384.44906 -384.44906 -0.01351459 -0.017713777 -0.010903581 -0.011926414 -384.44906 0 1279400 -384.44906 -384.44906 -0.00053177911 -0.00097824923 -0.00017406801 -0.00044302007 -384.44906 0 1279500 -384.44906 -384.44906 -0.00010960714 -0.00023365371 -7.1604122e-06 -8.8007294e-05 -384.44906 0 1279600 -384.44906 -384.44906 -7.1951023e-07 -7.9997961e-07 -6.7674439e-07 -6.8180669e-07 -384.44906 0 1279700 -384.44906 -384.44906 -1.418311e-08 -2.7138974e-08 8.4408162e-09 -2.3851172e-08 -384.44906 0 1279746 -384.44906 -384.44906 1.9932934e-08 2.8802306e-08 1.6921011e-08 1.4075486e-08 -384.44906 0 Loop time of 1.33763 on 1 procs for 848 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.447766261 -384.449061215 -384.449061215 Force two-norm initial, final = 0.40843 4.37241e-11 Force max component initial, final = 0.389769 3.47161e-11 Final line search alpha, max atom move = 1 3.47161e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1553 | 1.1553 | 1.1553 | 0.0 | 86.37 Neigh | 0.038865 | 0.038865 | 0.038865 | 0.0 | 2.91 Comm | 0.056254 | 0.056254 | 0.056254 | 0.0 | 4.21 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.06 Other | | 0.08622 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279746 -384.42439 -384.42439 86.89654 -27.347836 37.53073 250.50673 -384.42439 0 1279800 -384.42515 -384.42515 -15.955196 -5.269235 -26.103592 -16.492761 -384.42515 0 1279900 -384.42517 -384.42517 0.57217865 0.44615949 0.68401096 0.5863655 -384.42517 0 1280000 -384.42517 -384.42517 -0.018143723 -0.055773688 -0.053183234 0.054525752 -384.42517 0 1280100 -384.42517 -384.42517 -0.34988465 -0.39746136 -0.34412766 -0.30806493 -384.42517 0 1280200 -384.42517 -384.42517 -0.00053765896 0.00060765728 -0.00012610464 -0.0020945295 -384.42517 0 1280300 -384.42517 -384.42517 -4.5557018e-05 0.0061536243 -0.0040597641 -0.0022305312 -384.42517 0 1280400 -384.42517 -384.42517 5.4824324e-05 8.2134329e-05 -0.00035063912 0.00043297776 -384.42517 0 1280500 -384.42517 -384.42517 8.6364927e-09 3.9368784e-07 -3.9321572e-07 2.5437351e-08 -384.42517 0 1280567 -384.42517 -384.42517 9.8785223e-10 2.0959316e-09 3.0388705e-09 -2.1712455e-09 -384.42517 0 Loop time of 1.53003 on 1 procs for 821 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.42439279 -384.425174687 -384.425174687 Force two-norm initial, final = 0.316309 1.45197e-11 Force max component initial, final = 0.301907 3.72228e-12 Final line search alpha, max atom move = 1 3.72228e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3505 | 1.3505 | 1.3505 | 0.0 | 88.27 Neigh | 0.040968 | 0.040968 | 0.040968 | 0.0 | 2.68 Comm | 0.038368 | 0.038368 | 0.038368 | 0.0 | 2.51 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.05 Other | | 0.09924 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280567 -384.40844 -384.40844 59.605681 -19.857839 25.686043 172.98884 -384.40844 0 1280589 -384.40878 -384.40878 -5.9359134 -4.5346813 -9.2799494 -3.9931096 -384.40878 0 Loop time of 0.055172 on 1 procs for 22 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.408443633 -384.408780222 -384.408780222 Force two-norm initial, final = 0.218525 0.0155805 Force max component initial, final = 0.208518 0.011187 Final line search alpha, max atom move = 3.05176e-05 3.414e-07 Iterations, force evaluations = 22 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034322 | 0.034322 | 0.034322 | 0.0 | 62.21 Neigh | 0.015601 | 0.015601 | 0.015601 | 0.0 | 28.28 Comm | 0.0017552 | 0.0017552 | 0.0017552 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.08 Other | | 0.00345 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1280589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280589 -384.3995 -384.3995 27.528579 -14.442033 4.801372 92.226399 -384.3995 0 1280600 -384.39959 -384.39959 66.31201 62.171719 86.068312 50.696 -384.39959 0 1280700 -384.39969 -384.39969 1.6961096 2.329279 -0.23705953 2.9961094 -384.39969 0 1280800 -384.3997 -384.3997 -0.15627005 0.22139214 0.076558321 -0.7667606 -384.3997 0 1280900 -384.3997 -384.3997 -0.044840314 -0.096194689 0.024181305 -0.062507558 -384.3997 0 1281000 -384.3997 -384.3997 -2.2594604e-05 0.00012463855 -0.00023177186 3.9349498e-05 -384.3997 0 1281100 -384.3997 -384.3997 2.4458206e-06 2.0371049e-06 2.7000327e-06 2.6003242e-06 -384.3997 0 1281161 -384.3997 -384.3997 1.3401112e-07 1.5776792e-07 9.5512124e-08 1.4875331e-07 -384.3997 0 Loop time of 0.853839 on 1 procs for 572 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.399497809 -384.399697647 -384.399697647 Force two-norm initial, final = 0.115701 2.85933e-10 Force max component initial, final = 0.111181 1.90209e-10 Final line search alpha, max atom move = 1 1.90209e-10 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72485 | 0.72485 | 0.72485 | 0.0 | 84.89 Neigh | 0.025633 | 0.025633 | 0.025633 | 0.0 | 3.00 Comm | 0.018609 | 0.018609 | 0.018609 | 0.0 | 2.18 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.07 Other | | 0.08401 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281161 -384.39797 -384.39797 6.4401519 -0.017682625 2.5583706 16.779768 -384.39797 0 1281200 -384.39798 -384.39798 -7.7082636 -9.2416992 -7.7551288 -6.1279629 -384.39798 0 1281300 -384.39798 -384.39798 0.071372031 0.054095113 0.057936398 0.10208458 -384.39798 0 1281400 -384.39798 -384.39798 0.0077890962 0.0068184826 -0.001525766 0.018074572 -384.39798 0 1281500 -384.39798 -384.39798 9.8410547e-06 -5.8303634e-05 -6.7828272e-06 9.4609625e-05 -384.39798 0 1281595 -384.39798 -384.39798 -9.780186e-09 -1.2585476e-08 -1.9466526e-09 -1.4808429e-08 -384.39798 0 Loop time of 0.660058 on 1 procs for 434 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.397972329 -384.397982491 -384.397982491 Force two-norm initial, final = 0.0220629 2.74342e-11 Force max component initial, final = 0.0202297 1.7853e-11 Final line search alpha, max atom move = 1 1.7853e-11 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57462 | 0.57462 | 0.57462 | 0.0 | 87.06 Neigh | 0.0034561 | 0.0034561 | 0.0034561 | 0.0 | 0.52 Comm | 0.012427 | 0.012427 | 0.012427 | 0.0 | 1.88 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.07 Other | | 0.06901 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1281595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281595 -384.40391 -384.40391 -21.325157 8.2132514 -9.0427924 -63.145931 -384.40391 0 1281600 -384.40394 -384.40394 -18.432874 -74.65582 38.389183 -19.031986 -384.40394 0 1281700 -384.40397 -384.40397 0.36389317 0.10018243 -0.8319728 1.8234699 -384.40397 0 1281800 -384.40397 -384.40397 0.094991405 -0.071297109 0.037460001 0.31881132 -384.40397 0 1281900 -384.40397 -384.40397 0.2154222 0.21562972 0.28628561 0.14435128 -384.40397 0 1282000 -384.40397 -384.40397 -6.343316e-06 -2.948575e-05 -5.7117395e-05 6.7573196e-05 -384.40397 0 1282100 -384.40397 -384.40397 -2.8030215e-08 -2.8651489e-07 3.1094085e-07 -1.0851661e-07 -384.40397 0 1282166 -384.40397 -384.40397 1.0195322e-07 5.8268813e-08 1.4942171e-07 9.8169132e-08 -384.40397 0 Loop time of 0.778912 on 1 procs for 571 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.403912842 -384.403969786 -384.403969786 Force two-norm initial, final = 0.0800279 2.26911e-10 Force max component initial, final = 0.0761296 1.80138e-10 Final line search alpha, max atom move = 1 1.80138e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67346 | 0.67346 | 0.67346 | 0.0 | 86.46 Neigh | 0.011418 | 0.011418 | 0.011418 | 0.0 | 1.47 Comm | 0.031822 | 0.031822 | 0.031822 | 0.0 | 4.09 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.09 Other | | 0.0614 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1282166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282166 -384.41689 -384.41689 -46.380558 17.941781 -20.563744 -136.51971 -384.41689 0 1282200 -384.41747 -384.41747 2.9060817 32.571242 -17.495497 -6.3574996 -384.41747 0 1282300 -384.41749 -384.41749 6.4061387 9.5161102 1.7336793 7.9686266 -384.41749 0 1282400 -384.41749 -384.41749 -0.0051143794 0.03489875 -0.021453727 -0.028788162 -384.41749 0 1282500 -384.41749 -384.41749 0.02837088 0.088249845 -0.0011432353 -0.00199397 -384.41749 0 1282600 -384.41749 -384.41749 0.00045844448 0.0013376294 -0.00061017863 0.0006478827 -384.41749 0 1282700 -384.41749 -384.41749 2.3399507e-07 9.1250036e-07 8.9707854e-07 -1.1075937e-06 -384.41749 0 1282726 -384.41749 -384.41749 1.3150586e-07 4.6708209e-07 3.0054347e-07 -3.7310797e-07 -384.41749 0 Loop time of 0.969568 on 1 procs for 560 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.416893203 -384.417488345 -384.417488345 Force two-norm initial, final = 0.172927 8.30564e-10 Force max component initial, final = 0.164583 5.63017e-10 Final line search alpha, max atom move = 1 5.63017e-10 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84716 | 0.84716 | 0.84716 | 0.0 | 87.38 Neigh | 0.011346 | 0.011346 | 0.011346 | 0.0 | 1.17 Comm | 0.01611 | 0.01611 | 0.01611 | 0.0 | 1.66 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.06 Other | | 0.09422 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282726 -384.4377 -384.4377 -72.316859 24.117606 -31.856561 -209.21162 -384.4377 0 1282800 -384.43863 -384.43863 -0.27193506 -0.8905217 5.4053483 -5.3306317 -384.43863 0 1282900 -384.43863 -384.43863 -0.23301609 0.80759995 -0.68578047 -0.82086775 -384.43863 0 1283000 -384.43864 -384.43864 0.080554889 -0.16291278 0.15549528 0.24908217 -384.43864 0 1283100 -384.43864 -384.43864 -0.049582695 -0.032200536 -0.031330526 -0.085217023 -384.43864 0 1283200 -384.43864 -384.43864 -0.013863216 -0.008183527 -0.0081317457 -0.025274375 -384.43864 0 1283233 -384.43864 -384.43864 0.029421335 0.044753716 0.027268116 0.016242172 -384.43864 0 Loop time of 0.785438 on 1 procs for 507 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.437699426 -384.438635131 -384.438635131 Force two-norm initial, final = 0.264451 6.96488e-05 Force max component initial, final = 0.252194 5.39365e-05 Final line search alpha, max atom move = 1 5.39365e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66659 | 0.66659 | 0.66659 | 0.0 | 84.87 Neigh | 0.016887 | 0.016887 | 0.016887 | 0.0 | 2.15 Comm | 0.030586 | 0.030586 | 0.030586 | 0.0 | 3.89 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.06 Other | | 0.07076 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283233 -384.46567 -384.46567 -95.830254 30.850669 -41.669588 -276.67184 -384.46567 0 1283300 -384.467 -384.467 4.4999708 11.589587 -1.2983061 3.2086317 -384.467 0 1283400 -384.46705 -384.46705 -0.47878921 -1.4903068 0.12273126 -0.068792059 -384.46705 0 1283500 -384.46705 -384.46705 0.79501017 1.1646546 1.1356867 0.084689203 -384.46705 0 1283600 -384.46705 -384.46705 0.044896229 0.44531054 -0.059637536 -0.25098432 -384.46705 0 1283700 -384.46705 -384.46705 -0.0067309939 -0.0074718092 -0.0085906353 -0.0041305372 -384.46705 0 1283800 -384.46705 -384.46705 -1.5802709e-06 -7.955914e-05 4.402466e-05 3.0793667e-05 -384.46705 0 1283900 -384.46705 -384.46705 -1.9253493e-07 -6.0029813e-08 -2.9620858e-07 -2.2136638e-07 -384.46705 0 1284000 -384.46705 -384.46705 -2.2692203e-08 -2.1271564e-08 6.6586854e-08 -1.133919e-07 -384.46705 0 1284060 -384.46705 -384.46705 1.2199742e-09 2.0661332e-09 7.4280118e-10 8.5098821e-10 -384.46705 0 Loop time of 1.05836 on 1 procs for 827 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.465668493 -384.46705315 -384.46705315 Force two-norm initial, final = 0.349485 3.22812e-12 Force max component initial, final = 0.333465 2.48952e-12 Final line search alpha, max atom move = 1 2.48952e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86562 | 0.86562 | 0.86562 | 0.0 | 81.79 Neigh | 0.03962 | 0.03962 | 0.03962 | 0.0 | 3.74 Comm | 0.05209 | 0.05209 | 0.05209 | 0.0 | 4.92 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.08 Other | | 0.1001 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284060 -384.50074 -384.50074 -118.11942 34.660607 -50.100313 -338.91856 -384.50074 0 1284100 -384.50217 -384.50217 31.991651 18.780889 44.716617 32.477445 -384.50217 0 1284200 -384.5023 -384.5023 -11.197662 -0.85306543 -9.3673191 -23.372603 -384.5023 0 1284300 -384.5023 -384.5023 -0.51105273 0.4005561 -1.2174519 -0.71626237 -384.5023 0 1284400 -384.5023 -384.5023 -0.32867555 -0.44407336 -0.67975115 0.13779787 -384.5023 0 1284500 -384.5023 -384.5023 -0.00082283673 -0.003199684 -0.0021912004 0.0029223742 -384.5023 0 1284600 -384.5023 -384.5023 -0.0017628641 -0.0018831356 -0.0018805076 -0.001524949 -384.5023 0 1284700 -384.5023 -384.5023 -2.654322e-05 0.00010454548 8.2583295e-05 -0.00026675843 -384.5023 0 1284800 -384.5023 -384.5023 -1.0902747e-05 -2.5385977e-05 4.3672691e-06 -1.1689534e-05 -384.5023 0 1284894 -384.5023 -384.5023 -2.8859857e-09 -3.7293687e-09 -5.1929744e-09 2.6438601e-10 -384.5023 0 Loop time of 1.09049 on 1 procs for 834 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.500736422 -384.502300827 -384.502300827 Force two-norm initial, final = 0.427495 8.84816e-12 Force max component initial, final = 0.408411 6.25654e-12 Final line search alpha, max atom move = 1 6.25654e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96008 | 0.96008 | 0.96008 | 0.0 | 88.04 Neigh | 0.021903 | 0.021903 | 0.021903 | 0.0 | 2.01 Comm | 0.023388 | 0.023388 | 0.023388 | 0.0 | 2.14 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.07 Other | | 0.08415 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284894 -384.54147 -384.54147 -135.21317 38.787598 -56.297041 -388.13008 -384.54147 0 1284900 -384.54278 -384.54278 255.64322 153.42677 367.01087 246.49202 -384.54278 0 1285000 -384.54354 -384.54354 -0.83197681 19.819116 -22.341615 0.026569024 -384.54354 0 1285100 -384.54356 -384.54356 0.28518775 -0.020830491 0.15030326 0.72609048 -384.54356 0 1285200 -384.54356 -384.54356 0.097255379 -0.086257969 0.14003476 0.23798935 -384.54356 0 1285300 -384.54356 -384.54356 -0.13489092 -0.18492219 -0.076278726 -0.14347185 -384.54356 0 1285400 -384.54356 -384.54356 -0.040936436 0.021898295 -0.071004579 -0.073703022 -384.54356 0 1285500 -384.54356 -384.54356 -0.0025211601 -0.026308226 0.0082343572 0.010510389 -384.54356 0 1285600 -384.54356 -384.54356 0.050088772 0.050747759 0.051931377 0.04758718 -384.54356 0 1285700 -384.54356 -384.54356 1.7992585e-07 -1.5809982e-05 1.0088367e-05 6.2613928e-06 -384.54356 0 1285800 -384.54356 -384.54356 -1.8690869e-08 -9.8187722e-09 -3.5228709e-08 -1.1025125e-08 -384.54356 0 1285833 -384.54356 -384.54356 3.6140594e-09 1.8668753e-09 6.0018415e-09 2.9734613e-09 -384.54356 0 Loop time of 1.25478 on 1 procs for 939 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.541471012 -384.543555211 -384.543555211 Force two-norm initial, final = 0.489429 8.88725e-12 Force max component initial, final = 0.467607 7.22928e-12 Final line search alpha, max atom move = 1 7.22928e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0608 | 1.0608 | 1.0608 | 0.0 | 84.54 Neigh | 0.04737 | 0.04737 | 0.04737 | 0.0 | 3.78 Comm | 0.026759 | 0.026759 | 0.026759 | 0.0 | 2.13 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.07 Other | | 0.1187 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285833 -384.58698 -384.58698 -147.23418 40.578185 -59.566767 -422.71396 -384.58698 0 1285900 -384.58938 -384.58938 -4.003545 -4.1901385 -7.8365459 0.016049462 -384.58938 0 1286000 -384.58949 -384.58949 3.3591617 4.9878128 3.0950857 1.9945866 -384.58949 0 1286100 -384.58949 -384.58949 -0.014418937 0.062609789 0.029953108 -0.13581971 -384.58949 0 1286200 -384.58949 -384.58949 -0.028668545 -0.043875396 -0.01461954 -0.027510699 -384.58949 0 1286256 -384.58949 -384.58949 -6.1211847e-06 0.00042115433 0.00064029726 -0.0010798151 -384.58949 0 Loop time of 0.513503 on 1 procs for 423 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.586981686 -384.589493802 -384.589493802 Force two-norm initial, final = 0.532765 2.03064e-06 Force max component initial, final = 0.509143 1.30079e-06 Final line search alpha, max atom move = 1 1.30079e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41312 | 0.41312 | 0.41312 | 0.0 | 80.45 Neigh | 0.032678 | 0.032678 | 0.032678 | 0.0 | 6.36 Comm | 0.029152 | 0.029152 | 0.029152 | 0.0 | 5.68 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.09 Other | | 0.03801 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286256 -384.635 -384.635 -151.08021 42.107646 -58.465977 -436.88231 -384.635 0 1286300 -384.63759 -384.63759 -4.8220322 -11.933745 -7.1655685 4.6332172 -384.63759 0 1286400 -384.63772 -384.63772 -0.23393868 2.260771 2.3044115 -5.2669985 -384.63772 0 1286500 -384.63772 -384.63772 2.7056874 1.2313063 2.7878061 4.0979497 -384.63772 0 1286600 -384.63772 -384.63772 0.029449445 0.024820873 0.040121057 0.023406404 -384.63772 0 1286700 -384.63772 -384.63772 -0.0014124448 -0.00036996554 -0.0014412437 -0.0024261253 -384.63772 0 1286800 -384.63772 -384.63772 -1.9873577e-07 4.3100372e-06 1.8402429e-06 -6.7464874e-06 -384.63772 0 1286900 -384.63772 -384.63772 2.3908991e-08 1.2896687e-07 -1.5083059e-07 9.3590701e-08 -384.63772 0 1286984 -384.63772 -384.63772 -6.183153e-10 -4.0861516e-09 -1.3342408e-09 3.5654465e-09 -384.63772 0 Loop time of 0.881677 on 1 procs for 728 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.634995559 -384.637721013 -384.637721013 Force two-norm initial, final = 0.550391 1.32053e-11 Force max component initial, final = 0.526065 4.91782e-12 Final line search alpha, max atom move = 1 4.91782e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73716 | 0.73716 | 0.73716 | 0.0 | 83.61 Neigh | 0.031474 | 0.031474 | 0.031474 | 0.0 | 3.57 Comm | 0.052541 | 0.052541 | 0.052541 | 0.0 | 5.96 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.08 Other | | 0.05963 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286984 -384.68333 -384.68333 -148.74985 33.126176 -53.148958 -426.22678 -384.68333 0 1287000 -384.68554 -384.68554 -3.0117787 0.081071952 5.8743295 -14.990737 -384.68554 0 1287100 -384.68595 -384.68595 0.024203665 -1.4569466 -2.1685852 3.6981428 -384.68595 0 1287200 -384.68596 -384.68596 -0.681067 -0.45401881 -2.0098507 0.4206685 -384.68596 0 1287300 -384.68596 -384.68596 -0.39768094 -0.18578873 -0.58468824 -0.42256587 -384.68596 0 1287400 -384.68596 -384.68596 -0.0012526015 0.0074404505 -0.0086586304 -0.0025396248 -384.68596 0 1287500 -384.68596 -384.68596 0.0032644737 -0.0069742158 0.0096991991 0.0070684379 -384.68596 0 1287600 -384.68596 -384.68596 -2.2207392e-05 5.2969821e-06 -1.8857434e-05 -5.3061723e-05 -384.68596 0 1287700 -384.68596 -384.68596 -8.2651561e-09 -1.203484e-08 3.1223782e-08 -4.3984411e-08 -384.68596 0 1287800 -384.68596 -384.68596 -2.4308037e-09 -3.8983796e-09 -2.0702807e-09 -1.323751e-09 -384.68596 0 1287827 -384.68596 -384.68596 -1.9953661e-09 6.2208528e-10 -9.4306007e-10 -5.6651237e-09 -384.68596 0 Loop time of 0.947626 on 1 procs for 843 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.683329203 -384.685959883 -384.685959883 Force two-norm initial, final = 0.535879 8.76949e-12 Force max component initial, final = 0.513097 6.82104e-12 Final line search alpha, max atom move = 1 6.82104e-12 Iterations, force evaluations = 843 1685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80825 | 0.80825 | 0.80825 | 0.0 | 85.29 Neigh | 0.032834 | 0.032834 | 0.032834 | 0.0 | 3.46 Comm | 0.023782 | 0.023782 | 0.023782 | 0.0 | 2.51 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.08 Other | | 0.08183 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287827 -384.72782 -384.72782 -134.03495 22.773102 -41.238228 -383.63972 -384.72782 0 1287900 -384.72992 -384.72992 -7.0902494 6.6526111 -2.4417507 -25.481609 -384.72992 0 1288000 -384.72998 -384.72998 4.0337194 2.2551964 6.9067555 2.9392064 -384.72998 0 1288100 -384.72998 -384.72998 0.19529355 0.63374323 -0.15963095 0.11176837 -384.72998 0 1288200 -384.72998 -384.72998 0.056982437 0.24452657 0.3893259 -0.46290517 -384.72998 0 1288278 -384.72998 -384.72998 -0.0060124166 0.0090332132 -0.030314495 0.0032440322 -384.72998 0 Loop time of 0.636994 on 1 procs for 451 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.727820881 -384.729976284 -384.729976284 Force two-norm initial, final = 0.481183 5.22092e-05 Force max component initial, final = 0.461713 3.64768e-05 Final line search alpha, max atom move = 1 3.64768e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54415 | 0.54415 | 0.54415 | 0.0 | 85.43 Neigh | 0.038224 | 0.038224 | 0.038224 | 0.0 | 6.00 Comm | 0.015914 | 0.015914 | 0.015914 | 0.0 | 2.50 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.07 Other | | 0.03818 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288278 -384.76439 -384.76439 -108.84434 5.3341602 -22.87762 -308.98957 -384.76439 0 1288300 -384.76566 -384.76566 10.45564 23.99376 -43.950525 51.323685 -384.76566 0 1288400 -384.76579 -384.76579 -2.7272983 0.45631968 -4.4671717 -4.1710427 -384.76579 0 1288500 -384.76579 -384.76579 0.31332278 -0.013355413 0.7766308 0.17669294 -384.76579 0 1288600 -384.76579 -384.76579 0.37585747 0.67959769 0.80836223 -0.36038752 -384.76579 0 1288700 -384.76579 -384.76579 -0.63514071 -0.34983018 -0.76962948 -0.78596247 -384.76579 0 1288800 -384.76579 -384.76579 0.0062220137 -0.0061462065 0.0067533597 0.018058888 -384.76579 0 1288900 -384.76579 -384.76579 -6.8438153e-06 -0.00030747054 0.00060519247 -0.00031825337 -384.76579 0 1288996 -384.76579 -384.76579 1.5916291e-06 -1.0314241e-05 -1.6024861e-05 3.111399e-05 -384.76579 0 Loop time of 0.91943 on 1 procs for 718 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.764392638 -384.76579259 -384.76579259 Force two-norm initial, final = 0.386036 1.08832e-06 Force max component initial, final = 0.371789 3.00006e-07 Final line search alpha, max atom move = 0.5 1.50003e-07 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74187 | 0.74187 | 0.74187 | 0.0 | 80.69 Neigh | 0.043345 | 0.043345 | 0.043345 | 0.0 | 4.71 Comm | 0.038291 | 0.038291 | 0.038291 | 0.0 | 4.16 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.08 Other | | 0.09499 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288996 -384.78851 -384.78851 -71.372782 -14.595193 1.220883 -200.74404 -384.78851 0 1289000 -384.78863 -384.78863 -235.73908 -286.57861 -322.97776 -97.660877 -384.78863 0 1289100 -384.78911 -384.78911 -1.2033367 1.9767645 -2.1737828 -3.4129916 -384.78911 0 1289200 -384.78911 -384.78911 -0.080502906 -0.66476217 0.9709267 -0.54767325 -384.78911 0 1289300 -384.78911 -384.78911 -0.0052176866 -0.11284577 0.025894687 0.071298024 -384.78911 0 1289400 -384.78911 -384.78911 -6.2188207e-05 0.00076573746 -0.00033761869 -0.00061468339 -384.78911 0 1289476 -384.78911 -384.78911 -4.153121e-07 -4.269776e-07 -4.4494729e-07 -3.7401141e-07 -384.78911 0 Loop time of 0.754612 on 1 procs for 480 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.788508676 -384.789108584 -384.789108584 Force two-norm initial, final = 0.251007 9.64041e-10 Force max component initial, final = 0.241502 5.35213e-10 Final line search alpha, max atom move = 1 5.35213e-10 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6447 | 0.6447 | 0.6447 | 0.0 | 85.43 Neigh | 0.019358 | 0.019358 | 0.019358 | 0.0 | 2.57 Comm | 0.014956 | 0.014956 | 0.014956 | 0.0 | 1.98 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.08 Other | | 0.07491 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1289476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289476 -384.79698 -384.79698 -25.124376 -35.365761 28.610113 -68.61748 -384.79698 0 1289500 -384.79705 -384.79705 -5.602141 -2.1658544 -6.8315528 -7.8090158 -384.79705 0 1289600 -384.79707 -384.79707 0.74865543 0.6434883 0.67567324 0.92680476 -384.79707 0 1289700 -384.79707 -384.79707 1.1210374 1.4274654 1.0024223 0.93322466 -384.79707 0 1289800 -384.79707 -384.79707 0.11939976 0.18110058 0.0059655867 0.17113311 -384.79707 0 1289900 -384.79707 -384.79707 0.010011821 0.0056611478 0.017017609 0.0073567069 -384.79707 0 1289903 -384.79707 -384.79707 -0.023423105 -0.006396935 -0.010533196 -0.053339184 -384.79707 0 Loop time of 0.961861 on 1 procs for 427 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.796975935 -384.797066884 -384.797066884 Force two-norm initial, final = 0.102357 8.02617e-05 Force max component initial, final = 0.0825405 6.41644e-05 Final line search alpha, max atom move = 1 6.41644e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83687 | 0.83687 | 0.83687 | 0.0 | 87.00 Neigh | 0.029179 | 0.029179 | 0.029179 | 0.0 | 3.03 Comm | 0.013891 | 0.013891 | 0.013891 | 0.0 | 1.44 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.05 Other | | 0.08132 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1289903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289903 -384.78933 -384.78933 22.695701 -55.374454 56.341722 67.119835 -384.78933 0 1290000 -384.78942 -384.78942 0.79593606 0.78161649 0.81570393 0.79048775 -384.78942 0 1290100 -384.78943 -384.78943 -0.80583025 -0.38943928 -0.61658303 -1.4114684 -384.78943 0 1290200 -384.78943 -384.78943 -0.2674757 -0.44097743 -0.11224694 -0.24920272 -384.78943 0 1290300 -384.78943 -384.78943 -0.026608159 -0.10665835 0.025893744 0.00094012859 -384.78943 0 1290400 -384.78943 -384.78943 0.0011237205 0.0032056726 -0.00018402907 0.00034951804 -384.78943 0 1290500 -384.78943 -384.78943 -5.4038367e-05 -6.058074e-05 -5.0955209e-05 -5.0579151e-05 -384.78943 0 1290600 -384.78943 -384.78943 1.5929564e-07 1.563319e-07 9.7093142e-08 2.2446186e-07 -384.78943 0 1290700 -384.78943 -384.78943 -6.3160751e-10 -6.2789079e-08 -2.4582906e-08 8.5477163e-08 -384.78943 0 1290739 -384.78943 -384.78943 -2.3915205e-09 -2.2790336e-09 -2.9204312e-09 -1.9750969e-09 -384.78943 0 Loop time of 1.22276 on 1 procs for 836 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.78933441 -384.789425309 -384.789425309 Force two-norm initial, final = 0.127206 5.81824e-12 Force max component initial, final = 0.080736 3.51265e-12 Final line search alpha, max atom move = 1 3.51265e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0364 | 1.0364 | 1.0364 | 0.0 | 84.76 Neigh | 0.063147 | 0.063147 | 0.063147 | 0.0 | 5.16 Comm | 0.026647 | 0.026647 | 0.026647 | 0.0 | 2.18 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.09 Other | | 0.09534 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290739 -384.76846 -384.76846 62.843148 -75.852198 76.668002 187.71364 -384.76846 0 1290800 -384.76897 -384.76897 3.4255884 11.572567 -7.9823067 6.6865049 -384.76897 0 1290900 -384.76898 -384.76898 0.054682567 0.054846954 0.38847096 -0.27927021 -384.76898 0 1291000 -384.76898 -384.76898 -0.00057099227 -0.01085507 0.016383307 -0.0072412141 -384.76898 0 1291098 -384.76898 -384.76898 0.0041934655 0.0042313711 0.0047338661 0.0036151594 -384.76898 0 Loop time of 0.547686 on 1 procs for 359 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.768463109 -384.768979306 -384.768979306 Force two-norm initial, final = 0.267793 8.85426e-06 Force max component initial, final = 0.225801 5.69425e-06 Final line search alpha, max atom move = 1 5.69425e-06 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47352 | 0.47352 | 0.47352 | 0.0 | 86.46 Neigh | 0.02294 | 0.02294 | 0.02294 | 0.0 | 4.19 Comm | 0.012861 | 0.012861 | 0.012861 | 0.0 | 2.35 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.01 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.07 Other | | 0.0379 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291098 -384.73764 -384.73764 95.722752 -85.87289 92.913258 280.12789 -384.73764 0 1291100 -384.73773 -384.73773 -12.84426 0.57000541 8.0997767 -47.202563 -384.73773 0 1291200 -384.73873 -384.73873 -4.1464704 -2.9665034 -5.7187227 -3.7541852 -384.73873 0 1291300 -384.73873 -384.73873 -0.34176454 -0.42973124 -0.22807058 -0.36749178 -384.73873 0 1291400 -384.73873 -384.73873 -0.12624529 0.0065882367 -0.078243333 -0.30708077 -384.73873 0 1291500 -384.73873 -384.73873 -0.33914799 -0.65915246 -0.29723982 -0.061051678 -384.73873 0 1291600 -384.73873 -384.73873 -0.0086235804 0.065430313 0.037402213 -0.12870327 -384.73873 0 1291700 -384.73873 -384.73873 0.022950003 -0.070119469 0.048565094 0.090404382 -384.73873 0 1291800 -384.73873 -384.73873 0.0093316093 0.010368697 0.012873 0.0047531314 -384.73873 0 1291900 -384.73873 -384.73873 -0.0016592927 -0.001091017 -0.0012831897 -0.0026036714 -384.73873 0 1292000 -384.73873 -384.73873 -9.9929146e-07 1.4277153e-05 1.6070126e-05 -3.3345154e-05 -384.73873 0 1292100 -384.73873 -384.73873 -9.2082343e-07 -5.9600584e-07 -6.2999176e-07 -1.5364727e-06 -384.73873 0 1292200 -384.73873 -384.73873 4.8459284e-08 -3.7070413e-07 1.7225444e-07 3.4382754e-07 -384.73873 0 Loop time of 1.44685 on 1 procs for 1102 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.737643107 -384.738731975 -384.738731975 Force two-norm initial, final = 0.381014 6.47804e-10 Force max component initial, final = 0.336998 4.46142e-10 Final line search alpha, max atom move = 1 4.46142e-10 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2096 | 1.2096 | 1.2096 | 0.0 | 83.60 Neigh | 0.066303 | 0.066303 | 0.066303 | 0.0 | 4.58 Comm | 0.03712 | 0.03712 | 0.03712 | 0.0 | 2.57 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0013604 | 0.0013604 | 0.0013604 | 0.0 | 0.09 Other | | 0.1322 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292200 -384.70135 -384.70135 116.23675 -86.702586 99.084575 336.32827 -384.70135 0 1292300 -384.70286 -384.70286 -0.76512845 -0.71399222 -1.0084712 -0.5729219 -384.70286 0 1292400 -384.70287 -384.70287 -0.16896729 -0.21389662 -0.38188092 0.088875663 -384.70287 0 1292500 -384.70287 -384.70287 -0.36183493 -0.35232252 -0.07631891 -0.65686338 -384.70287 0 1292600 -384.70287 -384.70287 -0.00059019606 -0.016081956 -0.0072839204 0.021595288 -384.70287 0 1292700 -384.70287 -384.70287 -0.016562903 -0.0097271366 -0.030918508 -0.0090430633 -384.70287 0 1292800 -384.70287 -384.70287 -9.7908146e-05 -0.0019713345 0.00095222427 0.0007253858 -384.70287 0 1292900 -384.70287 -384.70287 -0.0002795007 -0.00097371092 -0.00040683765 0.00054204647 -384.70287 0 1292941 -384.70287 -384.70287 -7.8093625e-08 -2.9645244e-07 -6.5368514e-07 7.158567e-07 -384.70287 0 Loop time of 0.982751 on 1 procs for 741 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.701346644 -384.702868599 -384.702868599 Force two-norm initial, final = 0.448094 4.35888e-08 Force max component initial, final = 0.404665 7.9291e-09 Final line search alpha, max atom move = 0.5 3.96455e-09 Iterations, force evaluations = 741 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82061 | 0.82061 | 0.82061 | 0.0 | 83.50 Neigh | 0.038664 | 0.038664 | 0.038664 | 0.0 | 3.93 Comm | 0.026524 | 0.026524 | 0.026524 | 0.0 | 2.70 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.09 Other | | 0.0959 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292941 -384.73062 -384.73062 -89.450098 -30.858297 14.527135 -252.01913 -384.73062 0 1293000 -384.7315 -384.7315 8.7870811 17.523914 34.159207 -25.321877 -384.7315 0 1293100 -384.73153 -384.73153 -0.10401486 0.11691768 -0.28990137 -0.13906089 -384.73153 0 1293200 -384.73153 -384.73153 0.01063492 0.11696589 0.0127707 -0.097831832 -384.73153 0 1293300 -384.73153 -384.73153 -0.14129991 -0.11603609 -0.16160607 -0.14625756 -384.73153 0 1293400 -384.73153 -384.73153 3.2792643e-06 -0.00014293329 0.00013696484 1.5806246e-05 -384.73153 0 1293500 -384.73153 -384.73153 -1.0447771e-07 -6.3457921e-07 4.3636715e-07 -1.1522107e-07 -384.73153 0 1293565 -384.73153 -384.73153 -1.6757725e-08 1.2108759e-08 -3.2952305e-08 -2.9429629e-08 -384.73153 0 Loop time of 0.898881 on 1 procs for 624 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.730622218 -384.731531036 -384.731531036 Force two-norm initial, final = 0.316595 5.71001e-11 Force max component initial, final = 0.303279 3.96448e-11 Final line search alpha, max atom move = 1 3.96448e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77013 | 0.77013 | 0.77013 | 0.0 | 85.68 Neigh | 0.037524 | 0.037524 | 0.037524 | 0.0 | 4.17 Comm | 0.022784 | 0.022784 | 0.022784 | 0.0 | 2.53 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.09 Other | | 0.06753 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 67 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293565 -384.69517 -384.69517 113.97836 -93.101865 107.451 327.58594 -384.69517 0 1293600 -384.69651 -384.69651 -35.649556 -68.775676 -48.195086 10.022095 -384.69651 0 1293700 -384.6966 -384.6966 6.8079485 -3.5335508 4.2496739 19.707722 -384.6966 0 1293800 -384.69661 -384.69661 -0.12854945 -0.54478225 0.15472527 0.0044086256 -384.69661 0 1293900 -384.69661 -384.69661 -0.00099638527 -0.002142814 0.0018359465 -0.0026822884 -384.69661 0 1294000 -384.69661 -384.69661 -2.4633423e-06 4.7016269e-06 3.25887e-06 -1.5350524e-05 -384.69661 0 1294100 -384.69661 -384.69661 2.1669234e-08 1.1485319e-08 2.6627621e-08 2.6894761e-08 -384.69661 0 1294118 -384.69661 -384.69661 3.4215527e-09 3.3966808e-09 -8.0646332e-10 7.6744407e-09 -384.69661 0 Loop time of 0.685786 on 1 procs for 553 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.695169239 -384.696608995 -384.696608995 Force two-norm initial, final = 0.442604 1.08205e-11 Force max component initial, final = 0.394159 9.23269e-12 Final line search alpha, max atom move = 1 9.23269e-12 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56707 | 0.56707 | 0.56707 | 0.0 | 82.69 Neigh | 0.037039 | 0.037039 | 0.037039 | 0.0 | 5.40 Comm | 0.020407 | 0.020407 | 0.020407 | 0.0 | 2.98 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.10 Other | | 0.06047 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 67 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294118 -384.66105 -384.66105 113.43499 -84.034714 99.75427 324.58541 -384.66105 0 1294200 -384.66242 -384.66242 7.763064 9.0829883 9.897156 4.3090477 -384.66242 0 1294300 -384.66244 -384.66244 -0.07419306 -0.16187902 -0.15936891 0.09866875 -384.66244 0 1294400 -384.66244 -384.66244 -0.16681633 -0.19527224 -0.00088201819 -0.30429474 -384.66244 0 1294500 -384.66244 -384.66244 0.043373327 0.19083296 -0.44065051 0.37993753 -384.66244 0 1294576 -384.66244 -384.66244 0.036054403 0.0056683391 0.061662623 0.040832246 -384.66244 0 Loop time of 0.828721 on 1 procs for 458 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.661046064 -384.662437354 -384.662437354 Force two-norm initial, final = 0.433703 9.19764e-05 Force max component initial, final = 0.390616 7.42136e-05 Final line search alpha, max atom move = 1 7.42136e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71764 | 0.71764 | 0.71764 | 0.0 | 86.60 Neigh | 0.037709 | 0.037709 | 0.037709 | 0.0 | 4.55 Comm | 0.015921 | 0.015921 | 0.015921 | 0.0 | 1.92 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.06 Other | | 0.05687 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294576 -384.63046 -384.63046 103.77888 -71.471171 87.04859 295.75921 -384.63046 0 1294600 -384.63151 -384.63151 -32.23317 -81.739265 -65.12878 50.168536 -384.63151 0 1294700 -384.6316 -384.6316 0.343658 -0.18671553 1.8983678 -0.68067828 -384.6316 0 1294800 -384.6316 -384.6316 0.41311734 -0.36222404 0.29768139 1.3038947 -384.6316 0 1294900 -384.6316 -384.6316 0.57310305 -0.25052202 1.0996058 0.87022533 -384.6316 0 1295000 -384.6316 -384.6316 0.12492826 -0.30353887 0.27677416 0.40154949 -384.6316 0 1295100 -384.6316 -384.6316 0.083118509 0.04293011 0.10572294 0.10070247 -384.6316 0 1295200 -384.6316 -384.6316 0.031000486 -0.018256722 0.085691253 0.025566927 -384.6316 0 1295300 -384.6316 -384.6316 0.00014740311 -0.001111777 0.0053901615 -0.0038361751 -384.6316 0 1295400 -384.6316 -384.6316 3.9155974e-05 4.0037188e-05 2.4087496e-05 5.3343236e-05 -384.6316 0 1295500 -384.6316 -384.6316 -6.1468185e-08 8.4888227e-07 8.3352481e-07 -1.8668116e-06 -384.6316 0 1295600 -384.6316 -384.6316 -3.4106154e-09 -4.5834147e-09 -1.7681424e-09 -3.8802892e-09 -384.6316 0 1295604 -384.6316 -384.6316 -4.4477171e-09 -6.9120686e-09 -4.5383601e-09 -1.8927225e-09 -384.6316 0 Loop time of 1.0492 on 1 procs for 1028 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 = -384.630458068 -384.631603126 -384.631603126 Force two-norm initial, final = 0.392424 1.45718e-11 Force max component initial, final = 0.355989 8.32253e-12 Final line search alpha, max atom move = 1 8.32253e-12 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90065 | 0.90065 | 0.90065 | 0.0 | 85.84 Neigh | 0.019295 | 0.019295 | 0.019295 | 0.0 | 1.84 Comm | 0.027788 | 0.027788 | 0.027788 | 0.0 | 2.65 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.10 Other | | 0.1002 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295604 -384.60509 -384.60509 87.347502 -56.879336 70.83799 248.08385 -384.60509 0 1295700 -384.60589 -384.60589 7.5937568 6.7557521 5.9089545 10.116564 -384.60589 0 1295800 -384.6059 -384.6059 0.16820025 -0.075797727 1.0836608 -0.50326236 -384.6059 0 1295900 -384.6059 -384.6059 -0.024648679 -0.026163755 -0.0080494056 -0.039732876 -384.6059 0 1296000 -384.6059 -384.6059 -0.0025941275 -0.0031206332 -0.0033336569 -0.0013280925 -384.6059 0 1296020 -384.6059 -384.6059 -6.135032e-06 -1.6627169e-05 -1.3875027e-05 1.2097101e-05 -384.6059 0 Loop time of 0.458911 on 1 procs for 416 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.60509247 -384.605896788 -384.605896788 Force two-norm initial, final = 0.327619 6.67208e-08 Force max component initial, final = 0.298655 2.00221e-08 Final line search alpha, max atom move = 1 2.00221e-08 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38577 | 0.38577 | 0.38577 | 0.0 | 84.06 Neigh | 0.027519 | 0.027519 | 0.027519 | 0.0 | 6.00 Comm | 0.012408 | 0.012408 | 0.012408 | 0.0 | 2.70 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.09 Other | | 0.03273 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296020 -384.58601 -384.58601 66.413298 -41.309468 52.643151 187.90621 -384.58601 0 1296070 -384.58645 -384.58645 -1.5975482 -19.377864 16.366762 -1.7815431 -384.58645 0 Loop time of 0.0893929 on 1 procs for 50 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.586011063 -384.586450593 -384.586450593 Force two-norm initial, final = 0.247382 0.0309499 Force max component initial, final = 0.226242 0.0233354 Final line search alpha, max atom move = 7.62939e-06 1.78035e-07 Iterations, force evaluations = 50 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065046 | 0.065046 | 0.065046 | 0.0 | 72.76 Neigh | 0.014584 | 0.014584 | 0.014584 | 0.0 | 16.31 Comm | 0.0030088 | 0.0030088 | 0.0030088 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.07 Other | | 0.006689 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296070 -384.57345 -384.57345 42.470007 -43.666732 50.285162 120.79159 -384.57345 0 1296100 -384.57369 -384.57369 -0.58920158 -38.376671 13.237407 23.37166 -384.57369 0 1296200 -384.57374 -384.57374 -3.0209021 -1.6774012 -3.2608757 -4.1244295 -384.57374 0 1296300 -384.57374 -384.57374 -0.081073896 0.043817673 -0.075543366 -0.211496 -384.57374 0 1296400 -384.57374 -384.57374 -8.4502166e-05 0.0025363351 0.010022334 -0.012812176 -384.57374 0 1296423 -384.57374 -384.57374 -2.2687524e-05 -0.00097402449 0.00059977748 0.00030618443 -384.57374 0 Loop time of 0.382039 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 = energy tolerance Energy initial, next-to-last, final = -384.57345485 -384.573740019 -384.573740019 Force two-norm initial, final = 0.171096 1.43617e-06 Force max component initial, final = 0.145451 1.17306e-06 Final line search alpha, max atom move = 1 1.17306e-06 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31437 | 0.31437 | 0.31437 | 0.0 | 82.29 Neigh | 0.024539 | 0.024539 | 0.024539 | 0.0 | 6.42 Comm | 0.011324 | 0.011324 | 0.011324 | 0.0 | 2.96 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.09 Other | | 0.03136 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296423 -384.5682 -384.5682 19.271307 -7.4401913 14.634414 50.619699 -384.5682 0 1296500 -384.56823 -384.56823 1.6795784 1.9828401 2.5589984 0.49689672 -384.56823 0 1296600 -384.56823 -384.56823 0.29582711 0.59229345 0.030983771 0.2642041 -384.56823 0 1296700 -384.56823 -384.56823 0.061308149 0.026887446 0.035226355 0.12181065 -384.56823 0 1296800 -384.56823 -384.56823 0.032922541 0.13760236 -0.184701 0.14586626 -384.56823 0 1296900 -384.56823 -384.56823 -1.5350367e-05 5.4941435e-07 -2.2250856e-05 -2.4349659e-05 -384.56823 0 1296906 -384.56823 -384.56823 -0.00012619304 -0.0011669242 -0.0012739767 0.0020623217 -384.56823 0 Loop time of 0.630201 on 1 procs for 483 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.568195092 -384.568233772 -384.568233772 Force two-norm initial, final = 0.0662445 3.27997e-06 Force max component initial, final = 0.0609584 2.4835e-06 Final line search alpha, max atom move = 1 2.4835e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53928 | 0.53928 | 0.53928 | 0.0 | 85.57 Neigh | 0.004241 | 0.004241 | 0.004241 | 0.0 | 0.67 Comm | 0.013116 | 0.013116 | 0.013116 | 0.0 | 2.08 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.07 Other | | 0.073 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296906 -384.57093 -384.57093 -9.1095845 3.9661286 -6.9863475 -24.308535 -384.57093 0 1297000 -384.57094 -384.57094 0.0047231854 0.80396108 -0.943276 0.15348448 -384.57094 0 1297100 -384.57094 -384.57094 -0.83241852 -0.45158316 -1.6071649 -0.4385075 -384.57094 0 1297200 -384.57094 -384.57094 0.13154121 0.057878909 -0.21437905 0.55112378 -384.57094 0 1297300 -384.57094 -384.57094 0.00059736047 0.0008436313 0.00096222258 -1.3772464e-05 -384.57094 0 1297400 -384.57094 -384.57094 1.8944433e-07 -4.6834507e-08 -2.3104124e-06 2.9255799e-06 -384.57094 0 1297500 -384.57094 -384.57094 -5.1776929e-08 -5.6944304e-08 -1.9052381e-07 9.2137324e-08 -384.57094 0 1297600 -384.57094 -384.57094 2.9731875e-10 -4.0156871e-09 1.9879597e-09 2.9196837e-09 -384.57094 0 1297604 -384.57094 -384.57094 6.451886e-10 2.0653629e-09 1.4149075e-09 -1.5447046e-09 -384.57094 0 Loop time of 0.72895 on 1 procs for 698 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.570930455 -384.57094366 -384.57094366 Force two-norm initial, final = 0.0323448 3.6353e-12 Force max component initial, final = 0.0292743 2.48722e-12 Final line search alpha, max atom move = 1 2.48722e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64563 | 0.64563 | 0.64563 | 0.0 | 88.57 Neigh | 0.0039511 | 0.0039511 | 0.0039511 | 0.0 | 0.54 Comm | 0.018441 | 0.018441 | 0.018441 | 0.0 | 2.53 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.09 Other | | 0.06008 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297604 -384.5808 -384.5808 -33.289875 19.990522 -25.634105 -94.22604 -384.5808 0 1297700 -384.58092 -384.58092 -0.84675942 -1.3107979 -0.2704698 -0.95901059 -384.58092 0 1297800 -384.58093 -384.58093 0.13848187 0.32210523 0.74458431 -0.65124393 -384.58093 0 1297900 -384.58093 -384.58093 -0.004027564 -0.00015155061 -0.0050945278 -0.0068366137 -384.58093 0 1297936 -384.58093 -384.58093 -0.00064882925 -0.0012199176 0.0014749738 -0.0022015439 -384.58093 0 Loop time of 0.37797 on 1 procs for 332 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.580801564 -384.580925149 -384.580925149 Force two-norm initial, final = 0.123676 3.75686e-06 Force max component initial, final = 0.113473 2.65132e-06 Final line search alpha, max atom move = 1 2.65132e-06 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31604 | 0.31604 | 0.31604 | 0.0 | 83.61 Neigh | 0.010757 | 0.010757 | 0.010757 | 0.0 | 2.85 Comm | 0.0089908 | 0.0089908 | 0.0089908 | 0.0 | 2.38 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.08 Other | | 0.04181 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 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 : 1297936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297936 -384.59768 -384.59768 -56.429322 34.599909 -44.00656 -159.88132 -384.59768 0 1298000 -384.59802 -384.59802 -1.5969397 -1.5112779 -1.6932031 -1.586338 -384.59802 0 1298100 -384.59803 -384.59803 -0.73973088 -1.1347565 0.91285362 -1.9972898 -384.59803 0 1298200 -384.59803 -384.59803 -0.10157836 -0.0022374698 -0.23647461 -0.066023008 -384.59803 0 1298300 -384.59803 -384.59803 -0.15827922 -0.4086807 0.36248197 -0.42863892 -384.59803 0 1298400 -384.59803 -384.59803 -0.0044831668 -0.0006307715 -0.0085731319 -0.004245597 -384.59803 0 1298500 -384.59803 -384.59803 -1.8939504e-05 -2.9554285e-05 -3.7739348e-06 -2.3490292e-05 -384.59803 0 1298599 -384.59803 -384.59803 5.69108e-08 1.4187116e-07 -5.9580481e-08 8.8441723e-08 -384.59803 0 Loop time of 0.958898 on 1 procs for 663 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.597682263 -384.59803351 -384.59803351 Force two-norm initial, final = 0.21004 2.22457e-10 Force max component initial, final = 0.192528 1.70809e-10 Final line search alpha, max atom move = 1 1.70809e-10 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79169 | 0.79169 | 0.79169 | 0.0 | 82.56 Neigh | 0.03206 | 0.03206 | 0.03206 | 0.0 | 3.34 Comm | 0.04779 | 0.04779 | 0.04779 | 0.0 | 4.98 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.07 Other | | 0.08661 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298599 -384.62104 -384.62104 -76.894889 48.602424 -61.138157 -218.14893 -384.62104 0 1298600 -384.62107 -384.62107 73.577424 134.68415 72.902282 13.145841 -384.62107 0 1298700 -384.62169 -384.62169 2.8749021 4.3329588 -0.29796299 4.5897106 -384.62169 0 1298800 -384.6217 -384.6217 -1.2592636 0.15243266 -1.514271 -2.4159524 -384.6217 0 1298900 -384.6217 -384.6217 0.044774525 0.032401466 0.098812242 0.0031098658 -384.6217 0 1299000 -384.6217 -384.6217 0.00044254 -0.0019885887 -0.0027639606 0.0060801693 -384.6217 0 1299100 -384.6217 -384.6217 1.4112476e-09 -1.5340028e-08 1.4295961e-08 5.2778097e-09 -384.6217 0 1299172 -384.6217 -384.6217 6.145118e-10 -4.4520418e-11 4.1611278e-09 -2.273072e-09 -384.6217 0 Loop time of 0.751708 on 1 procs for 573 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.621039204 -384.621698804 -384.621698804 Force two-norm initial, final = 0.28726 6.69339e-12 Force max component initial, final = 0.262667 5.00983e-12 Final line search alpha, max atom move = 1 5.00983e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65227 | 0.65227 | 0.65227 | 0.0 | 86.77 Neigh | 0.025875 | 0.025875 | 0.025875 | 0.0 | 3.44 Comm | 0.024829 | 0.024829 | 0.024829 | 0.0 | 3.30 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.07 Other | | 0.04807 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299172 -384.64965 -384.64965 -92.163328 63.494902 -76.441259 -263.54363 -384.64965 0 1299200 -384.65053 -384.65053 -34.173137 -60.514499 -86.367854 44.362941 -384.65053 0 1299300 -384.65063 -384.65063 -0.42634474 -0.18075281 -0.13048738 -0.96779404 -384.65063 0 1299400 -384.65063 -384.65063 -0.039319088 -0.11693466 0.21127417 -0.21229678 -384.65063 0 1299500 -384.65063 -384.65063 0.00086441503 -0.013635716 0.031294386 -0.015065425 -384.65063 0 1299600 -384.65063 -384.65063 0.00016702415 -0.00011328531 6.6191256e-05 0.00054816652 -384.65063 0 1299700 -384.65063 -384.65063 -4.409118e-08 -7.6619569e-08 -1.4771361e-07 9.2059638e-08 -384.65063 0 1299800 -384.65063 -384.65063 -1.8858852e-08 -1.8563827e-08 -8.1947467e-09 -2.9817981e-08 -384.65063 0 1299823 -384.65063 -384.65063 4.4120052e-10 1.9548376e-09 1.748003e-09 -2.3792391e-09 -384.65063 0 Loop time of 0.676497 on 1 procs for 651 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 = -384.649648856 -384.650631499 -384.650631499 Force two-norm initial, final = 0.349217 4.80687e-12 Force max component initial, final = 0.317284 2.86471e-12 Final line search alpha, max atom move = 1 2.86471e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57721 | 0.57721 | 0.57721 | 0.0 | 85.32 Neigh | 0.024132 | 0.024132 | 0.024132 | 0.0 | 3.57 Comm | 0.019175 | 0.019175 | 0.019175 | 0.0 | 2.83 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.09 Other | | 0.05525 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299823 -384.68272 -384.68272 -104.66707 74.26614 -90.361142 -297.90621 -384.68272 0 1299900 -384.68395 -384.68395 -11.426904 -19.594289 -6.8580736 -7.8283502 -384.68395 0 1300000 -384.68399 -384.68399 0.030847044 0.22175163 0.30416517 -0.43337567 -384.68399 0 1300100 -384.68399 -384.68399 -0.042700401 -0.049962788 -0.026635374 -0.05150304 -384.68399 0 1300200 -384.68399 -384.68399 0.00097165193 0.00014512597 0.0046446461 -0.0018748162 -384.68399 0 1300300 -384.68399 -384.68399 1.1775487e-07 2.8432035e-06 9.1523331e-07 -3.4051722e-06 -384.68399 0 1300382 -384.68399 -384.68399 6.2719565e-08 6.073802e-08 5.831064e-08 6.9110035e-08 -384.68399 0 Loop time of 0.586576 on 1 procs for 559 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.682723396 -384.683988924 -384.683988924 Force two-norm initial, final = 0.396655 1.43675e-10 Force max component initial, final = 0.358597 8.32001e-11 Final line search alpha, max atom move = 1 8.32001e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49157 | 0.49157 | 0.49157 | 0.0 | 83.80 Neigh | 0.02927 | 0.02927 | 0.02927 | 0.0 | 4.99 Comm | 0.01704 | 0.01704 | 0.01704 | 0.0 | 2.91 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.09 Other | | 0.04805 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 71 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300382 -384.71808 -384.71808 -109.71394 81.498508 -99.18809 -311.45223 -384.71808 0 1300400 -384.71923 -384.71923 -8.9137488 -16.238368 -14.680055 4.177176 -384.71923 0 1300500 -384.71946 -384.71946 -12.974768 -14.517874 -19.696122 -4.7103084 -384.71946 0 1300600 -384.71948 -384.71948 -0.38246884 -0.24758192 -0.3506126 -0.54921201 -384.71948 0 1300700 -384.71948 -384.71948 -0.020860678 -0.10269526 0.014135287 0.025977942 -384.71948 0 1300800 -384.71948 -384.71948 0.00083225165 0.0039864714 -0.015825854 0.014336138 -384.71948 0 1300900 -384.71948 -384.71948 0.00016795963 0.00049437303 0.00081658159 -0.00080707574 -384.71948 0 1300947 -384.71948 -384.71948 -1.1507311e-05 5.5022733e-07 -2.9795833e-06 -3.2092577e-05 -384.71948 0 Loop time of 0.626704 on 1 procs for 565 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 = -384.718081986 -384.719476993 -384.719476993 Force two-norm initial, final = 0.417351 6.31535e-08 Force max component initial, final = 0.374837 3.86294e-08 Final line search alpha, max atom move = 1 3.86294e-08 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52564 | 0.52564 | 0.52564 | 0.0 | 83.87 Neigh | 0.033399 | 0.033399 | 0.033399 | 0.0 | 5.33 Comm | 0.017414 | 0.017414 | 0.017414 | 0.0 | 2.78 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.09 Other | | 0.04954 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300947 -384.75194 -384.75194 -102.37196 88.045072 -101.47486 -293.68609 -384.75194 0 1301000 -384.75317 -384.75317 -2.8352278 -0.4034347 2.9364462 -11.038695 -384.75317 0 1301100 -384.75321 -384.75321 1.8694439 -1.8506908 3.5613399 3.8976826 -384.75321 0 1301200 -384.75321 -384.75321 2.8249926 1.947778 1.9916136 4.535586 -384.75321 0 1301300 -384.75321 -384.75321 0.055986321 1.0952026 0.15536205 -1.0826057 -384.75321 0 1301400 -384.75321 -384.75321 0.045975535 0.074466541 0.0016030194 0.061857045 -384.75321 0 1301500 -384.75321 -384.75321 2.7989151e-05 2.9621183e-05 6.6986627e-05 -1.2640356e-05 -384.75321 0 1301600 -384.75321 -384.75321 3.4693397e-08 4.5437127e-07 6.7474078e-08 -4.1776516e-07 -384.75321 0 1301700 -384.75321 -384.75321 -6.6132697e-08 -6.5696104e-08 -8.8245161e-08 -4.4456826e-08 -384.75321 0 1301703 -384.75321 -384.75321 2.4666973e-09 3.503575e-09 1.6286821e-09 2.2678349e-09 -384.75321 0 Loop time of 0.934842 on 1 procs for 756 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.751938934 -384.753209478 -384.753209478 Force two-norm initial, final = 0.400001 8.08358e-12 Force max component initial, final = 0.353392 4.21402e-12 Final line search alpha, max atom move = 1 4.21402e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79301 | 0.79301 | 0.79301 | 0.0 | 84.83 Neigh | 0.033185 | 0.033185 | 0.033185 | 0.0 | 3.55 Comm | 0.023028 | 0.023028 | 0.023028 | 0.0 | 2.46 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.08 Other | | 0.08469 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301703 -384.78068 -384.78068 -85.017945 89.039144 -98.317339 -245.77564 -384.78068 0 1301800 -384.78158 -384.78158 10.49006 7.6132129 16.271056 7.5859104 -384.78158 0 1301900 -384.78159 -384.78159 -0.018773188 -0.35344765 0.012196219 0.28493187 -384.78159 0 1302000 -384.78159 -384.78159 -0.23362204 0.069468519 -0.081510648 -0.68882398 -384.78159 0 1302100 -384.78159 -384.78159 0.294845 0.18668143 0.37606459 0.32178897 -384.78159 0 1302200 -384.78159 -384.78159 0.022316089 0.033610384 0.013298126 0.020039756 -384.78159 0 1302300 -384.78159 -384.78159 -0.0018429293 -0.0020329464 -0.0020119781 -0.0014838635 -384.78159 0 1302400 -384.78159 -384.78159 6.1347373e-05 0.00014501051 -7.384118e-05 0.00011287279 -384.78159 0 1302477 -384.78159 -384.78159 6.7201228e-08 8.8857903e-08 4.4056014e-08 6.8689766e-08 -384.78159 0 Loop time of 0.808625 on 1 procs for 774 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.780676428 -384.781586204 -384.781586204 Force two-norm initial, final = 0.345459 1.47205e-10 Force max component initial, final = 0.295693 1.06862e-10 Final line search alpha, max atom move = 1 1.06862e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70049 | 0.70049 | 0.70049 | 0.0 | 86.63 Neigh | 0.024935 | 0.024935 | 0.024935 | 0.0 | 3.08 Comm | 0.021035 | 0.021035 | 0.021035 | 0.0 | 2.60 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.09 Other | | 0.06131 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302477 -384.79946 -384.79946 -53.652403 87.322563 -85.813448 -162.46632 -384.79946 0 1302499 -384.8 -384.8 -0.026074256 -16.094224 32.364539 -16.348537 -384.8 0 Loop time of 0.0455852 on 1 procs for 22 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 = -384.799456057 -384.799996056 -384.799996056 Force two-norm initial, final = 0.250634 0.0481236 Force max component initial, final = 0.195438 0.0389373 Final line search alpha, max atom move = 3.91881e-06 1.52588e-07 Iterations, force evaluations = 22 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033702 | 0.033702 | 0.033702 | 0.0 | 73.93 Neigh | 0.0070572 | 0.0070572 | 0.0070572 | 0.0 | 15.48 Comm | 0.0015838 | 0.0015838 | 0.0015838 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.09 Other | | 0.0032 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1302499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302499 -384.80582 -384.80582 -17.161591 52.193157 -36.293137 -67.384792 -384.80582 0 1302500 -384.80583 -384.80583 35.113735 53.245917 23.433162 28.662125 -384.80583 0 1302600 -384.80597 -384.80597 22.283532 31.44031 19.750792 15.659493 -384.80597 0 1302700 -384.80598 -384.80598 0.15669952 1.8665718 -1.8942983 0.49782504 -384.80598 0 1302800 -384.80598 -384.80598 0.021755617 -0.046426259 0.078542865 0.033150245 -384.80598 0 1302900 -384.80598 -384.80598 1.4798815e-05 3.5046649e-05 1.979052e-05 -1.0440725e-05 -384.80598 0 1303000 -384.80598 -384.80598 -2.9568064e-10 1.9168408e-07 -2.691166e-09 -1.8987996e-07 -384.80598 0 1303093 -384.80598 -384.80598 -2.8389155e-08 -4.2064381e-08 -1.8066812e-08 -2.503627e-08 -384.80598 0 Loop time of 0.700404 on 1 procs for 594 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.805819976 -384.805976122 -384.805976122 Force two-norm initial, final = 0.113632 6.30886e-11 Force max component initial, final = 0.0810537 5.05893e-11 Final line search alpha, max atom move = 1 5.05893e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6017 | 0.6017 | 0.6017 | 0.0 | 85.91 Neigh | 0.017518 | 0.017518 | 0.017518 | 0.0 | 2.50 Comm | 0.016343 | 0.016343 | 0.016343 | 0.0 | 2.33 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.08 Other | | 0.06418 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303093 -384.79603 -384.79603 31.304228 51.379649 -43.233393 85.76643 -384.79603 0 1303100 -384.7961 -384.7961 -5.808589 8.4495475 10.707419 -36.582733 -384.7961 0 1303105 -384.79612 -384.79612 10.018914 14.991185 17.794618 -2.7290621 -384.79612 0 Loop time of 0.0366709 on 1 procs for 12 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 = -384.796034849 -384.796124717 -384.796124717 Force two-norm initial, final = 0.134669 0.0301872 Force max component initial, final = 0.103161 0.021407 Final line search alpha, max atom move = 7.12795e-06 1.52588e-07 Iterations, force evaluations = 12 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026455 | 0.026455 | 0.026455 | 0.0 | 72.14 Neigh | 0.0063424 | 0.0063424 | 0.0063424 | 0.0 | 17.30 Comm | 0.001307 | 0.001307 | 0.001307 | 0.0 | 3.56 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.07 Other | | 0.002523 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1303105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303105 -384.76989 -384.76989 91.054065 45.46678 2.0636629 225.63175 -384.76989 0 1303200 -384.7709 -384.7709 -0.2537639 0.23457944 -0.25303398 -0.74283718 -384.7709 0 1303300 -384.77091 -384.77091 0.53795313 -0.11638835 1.0465538 0.68369397 -384.77091 0 1303400 -384.77091 -384.77091 1.0231205 0.7250521 0.65622914 1.6880804 -384.77091 0 1303500 -384.77091 -384.77091 0.10145245 0.014926551 -0.089340057 0.37877086 -384.77091 0 1303600 -384.77091 -384.77091 0.20087326 0.34428372 0.13261667 0.1257194 -384.77091 0 1303700 -384.77091 -384.77091 0.14224013 0.30096006 0.1580842 -0.03232386 -384.77091 0 1303800 -384.77091 -384.77091 0.17338044 0.24836704 0.15882982 0.11294444 -384.77091 0 1303900 -384.77091 -384.77091 0.022224818 -0.050491183 0.076630234 0.040535404 -384.77091 0 1304000 -384.77091 -384.77091 0.0086911843 -0.018010145 0.043652436 0.00043126256 -384.77091 0 1304100 -384.77091 -384.77091 0.0016704615 -0.0024194556 0.0089568914 -0.0015260513 -384.77091 0 1304103 -384.77091 -384.77091 -0.0021635982 -0.002922466 -0.0038608009 0.00029247221 -384.77091 0 Loop time of 1.04306 on 1 procs for 998 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.769890654 -384.770910242 -384.770910242 Force two-norm initial, final = 0.289371 7.43052e-06 Force max component initial, final = 0.271402 4.64475e-06 Final line search alpha, max atom move = 1 4.64475e-06 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90734 | 0.90734 | 0.90734 | 0.0 | 86.99 Neigh | 0.027116 | 0.027116 | 0.027116 | 0.0 | 2.60 Comm | 0.027055 | 0.027055 | 0.027055 | 0.0 | 2.59 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.08 Other | | 0.08046 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304103 -384.73166 -384.73166 121.38098 6.6303151 9.9335198 347.5791 -384.73166 0 1304200 -384.73329 -384.73329 2.5586266 -1.1256064 5.7053797 3.0961066 -384.73329 0 1304300 -384.73329 -384.73329 2.3689067 2.8259026 1.5065404 2.7742772 -384.73329 0 1304400 -384.73329 -384.73329 -0.14722052 -0.20623258 -0.17098419 -0.064444786 -384.73329 0 1304500 -384.73329 -384.73329 0.00041851775 0.002450025 0.000822931 -0.0020174028 -384.73329 0 1304600 -384.73329 -384.73329 1.2365255e-05 1.4826298e-05 1.3637392e-05 8.6320759e-06 -384.73329 0 1304695 -384.73329 -384.73329 1.2132178e-08 1.5298017e-08 1.3850848e-08 7.2476678e-09 -384.73329 0 Loop time of 0.639574 on 1 procs for 592 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 = -384.731660646 -384.733291412 -384.733291412 Force two-norm initial, final = 0.433632 2.87695e-11 Force max component initial, final = 0.418141 1.84097e-11 Final line search alpha, max atom move = 1 1.84097e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53553 | 0.53553 | 0.53553 | 0.0 | 83.73 Neigh | 0.031371 | 0.031371 | 0.031371 | 0.0 | 4.91 Comm | 0.018667 | 0.018667 | 0.018667 | 0.0 | 2.92 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.09 Other | | 0.05334 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 71 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304695 -384.68438 -384.68438 152.92688 -13.334278 32.233397 439.88152 -384.68438 0 1304700 -384.68576 -384.68576 72.040657 -139.36378 -297.613 653.09875 -384.68576 0 1304800 -384.68688 -384.68688 -3.2547017 -17.504732 19.368875 -11.628248 -384.68688 0 1304900 -384.68691 -384.68691 -0.12007901 0.50658601 -0.068834952 -0.79798809 -384.68691 0 1305000 -384.68692 -384.68692 -0.27010337 -0.8325684 0.018957241 0.0033010355 -384.68692 0 1305100 -384.68692 -384.68692 0.059640022 0.054424733 -0.10104408 0.22553941 -384.68692 0 1305200 -384.68692 -384.68692 -0.019410078 -0.021186024 -0.017093501 -0.01995071 -384.68692 0 1305300 -384.68692 -384.68692 -0.0017018108 -0.002971428 0.0012511767 -0.0033851811 -384.68692 0 1305400 -384.68692 -384.68692 -9.8204414e-09 -9.2146681e-06 1.7695967e-05 -8.51076e-06 -384.68692 0 1305500 -384.68692 -384.68692 -3.6933874e-08 -8.6552225e-08 1.1607414e-07 -1.4032353e-07 -384.68692 0 1305532 -384.68692 -384.68692 -6.3908476e-08 -7.0906395e-08 -5.6608393e-08 -6.4210639e-08 -384.68692 0 Loop time of 1.65428 on 1 procs for 837 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.684381984 -384.686915075 -384.686915075 Force two-norm initial, final = 0.54975 1.34193e-10 Force max component initial, final = 0.529275 8.53536e-11 Final line search alpha, max atom move = 1 8.53536e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3947 | 1.3947 | 1.3947 | 0.0 | 84.31 Neigh | 0.045929 | 0.045929 | 0.045929 | 0.0 | 2.78 Comm | 0.065361 | 0.065361 | 0.065361 | 0.0 | 3.95 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.016556 | 0.016556 | 0.016556 | 0.0 | 1.00 Other | | 0.1316 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 73 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305532 -384.63305 -384.63305 171.15752 -28.337485 48.014274 493.79577 -384.63305 0 1305600 -384.63611 -384.63611 -2.6891671 -4.774969 -4.7140012 1.4214689 -384.63611 0 1305700 -384.63616 -384.63616 -0.12328909 -1.8550848 1.3595507 0.12566683 -384.63616 0 1305800 -384.63616 -384.63616 0.14256188 0.19439332 0.12406726 0.10922505 -384.63616 0 1305900 -384.63616 -384.63616 0.0034064449 0.020041711 -0.031500957 0.021678582 -384.63616 0 1306000 -384.63616 -384.63616 0.001266053 0.0007716408 0.0018433947 0.0011831235 -384.63616 0 1306100 -384.63616 -384.63616 1.4981232e-05 1.2890991e-05 1.6209825e-05 1.5842879e-05 -384.63616 0 1306200 -384.63616 -384.63616 -2.1491548e-09 9.4793416e-09 -2.3843493e-08 7.9166869e-09 -384.63616 0 1306300 -384.63616 -384.63616 1.6578539e-10 5.2150477e-10 -1.2918729e-09 1.2677243e-09 -384.63616 0 1306350 -384.63616 -384.63616 -2.2451738e-08 -2.6085971e-08 -1.9369586e-08 -2.1899656e-08 -384.63616 0 Loop time of 1.4692 on 1 procs for 818 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.633048242 -384.636162608 -384.636162608 Force two-norm initial, final = 0.618625 4.72129e-11 Force max component initial, final = 0.594283 3.14101e-11 Final line search alpha, max atom move = 1 3.14101e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2103 | 1.2103 | 1.2103 | 0.0 | 82.38 Neigh | 0.088394 | 0.088394 | 0.088394 | 0.0 | 6.02 Comm | 0.039008 | 0.039008 | 0.039008 | 0.0 | 2.66 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.06 Other | | 0.1305 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 77 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306350 -384.58187 -384.58187 175.71864 -39.196096 56.679127 509.67289 -384.58187 0 1306400 -384.58498 -384.58498 -22.906095 -40.117994 -16.883779 -11.716512 -384.58498 0 1306500 -384.58512 -384.58512 0.76854564 0.93871819 0.88780044 0.4791183 -384.58512 0 1306600 -384.58512 -384.58512 -1.5835376 -1.0752212 -1.0169876 -2.6584039 -384.58512 0 1306700 -384.58513 -384.58513 -0.037182202 -0.01027749 -0.18614387 0.084874752 -384.58513 0 1306800 -384.58513 -384.58513 -0.00010627631 0.00038717348 -4.3190868e-05 -0.00066281155 -384.58513 0 1306900 -384.58513 -384.58513 1.0747466e-06 5.4732686e-07 -1.3677608e-06 4.0446739e-06 -384.58513 0 1306978 -384.58513 -384.58513 6.1749021e-09 -1.6870095e-11 1.2199192e-08 6.3423848e-09 -384.58513 0 Loop time of 0.653581 on 1 procs for 628 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 = -384.581869177 -384.585125032 -384.585125032 Force two-norm initial, final = 0.639792 1.99101e-11 Force max component initial, final = 0.613555 1.46892e-11 Final line search alpha, max atom move = 1 1.46892e-11 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54641 | 0.54641 | 0.54641 | 0.0 | 83.60 Neigh | 0.034249 | 0.034249 | 0.034249 | 0.0 | 5.24 Comm | 0.018942 | 0.018942 | 0.018942 | 0.0 | 2.90 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.09 Other | | 0.05327 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306978 -384.53405 -384.53405 168.5024 -44.847905 58.940729 491.41438 -384.53405 0 1307000 -384.5367 -384.5367 -31.843458 -48.793845 -4.1903784 -42.546149 -384.5367 0 1307100 -384.53705 -384.53705 -1.1988677 -1.9286791 -0.85485943 -0.8130645 -384.53705 0 1307200 -384.53705 -384.53705 -0.39932931 -0.13225297 -0.27433475 -0.79140021 -384.53705 0 1307300 -384.53705 -384.53705 -0.23815734 -0.31153662 -0.0055347254 -0.39740067 -384.53705 0 1307400 -384.53705 -384.53705 -0.03145237 -0.057819405 -0.10462803 0.068090323 -384.53705 0 1307500 -384.53705 -384.53705 -0.067765971 -0.31782315 -0.023999892 0.13852513 -384.53705 0 1307600 -384.53705 -384.53705 -0.22513875 -0.28463846 -0.27593942 -0.11483838 -384.53705 0 1307700 -384.53705 -384.53705 0.0011587535 -0.053796114 0.021535272 0.035737102 -384.53705 0 1307800 -384.53705 -384.53705 5.9347294e-05 0.00073806374 -0.0015129256 0.00095290373 -384.53705 0 1307900 -384.53705 -384.53705 1.280614e-05 6.4944423e-05 -1.7897441e-05 -8.6285605e-06 -384.53705 0 1307901 -384.53705 -384.53705 -2.4981137e-08 -7.4916316e-07 7.2420969e-07 -4.9989936e-08 -384.53705 0 Loop time of 1.06828 on 1 procs for 923 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.534046361 -384.53704753 -384.53704753 Force two-norm initial, final = 0.617943 1.13193e-08 Force max component initial, final = 0.591744 3.63161e-09 Final line search alpha, max atom move = 1 3.63161e-09 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92043 | 0.92043 | 0.92043 | 0.0 | 86.16 Neigh | 0.027228 | 0.027228 | 0.027228 | 0.0 | 2.55 Comm | 0.026911 | 0.026911 | 0.026911 | 0.0 | 2.52 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.09 Other | | 0.0926 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 59 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307901 -384.49101 -384.49101 155.15966 -42.838116 57.10448 451.21262 -384.49101 0 1308000 -384.49318 -384.49318 -1.7979434 0.42189507 0.52226251 -6.3379877 -384.49318 0 1308100 -384.49319 -384.49319 -0.27820701 -1.4885378 -0.17895688 0.83287369 -384.49319 0 1308200 -384.49319 -384.49319 -0.02615019 0.00024378473 -0.072313517 -0.0063808376 -384.49319 0 1308300 -384.49319 -384.49319 0.00057243403 0.00060402547 0.00061532896 0.00049794765 -384.49319 0 1308400 -384.49319 -384.49319 1.2025789e-06 4.1582101e-06 7.9480596e-07 -1.3452793e-06 -384.49319 0 1308500 -384.49319 -384.49319 -8.0745856e-08 -1.5793966e-07 -4.5309971e-08 -3.8987941e-08 -384.49319 0 1308536 -384.49319 -384.49319 -6.7607311e-09 2.2629659e-08 -6.8021824e-09 -3.610967e-08 -384.49319 0 Loop time of 0.638604 on 1 procs for 635 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.491008885 -384.493190704 -384.493190704 Force two-norm initial, final = 0.567759 5.39268e-11 Force max component initial, final = 0.543489 4.34886e-11 Final line search alpha, max atom move = 1 4.34886e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53354 | 0.53354 | 0.53354 | 0.0 | 83.55 Neigh | 0.03434 | 0.03434 | 0.03434 | 0.0 | 5.38 Comm | 0.018533 | 0.018533 | 0.018533 | 0.0 | 2.90 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.09 Other | | 0.05147 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308536 -384.45383 -384.45383 135.29859 -39.057972 51.503146 393.4506 -384.45383 0 1308600 -384.45568 -384.45568 -17.299728 -27.274209 -4.8627328 -19.762243 -384.45568 0 1308700 -384.45573 -384.45573 -2.9490842 3.2135824 -4.0497754 -8.0110596 -384.45573 0 1308800 -384.45574 -384.45574 -1.0680752 -1.0669948 -1.0423905 -1.0948404 -384.45574 0 1308900 -384.45574 -384.45574 0.05958501 0.36228647 -0.12048806 -0.063043382 -384.45574 0 1309000 -384.45574 -384.45574 0.092595294 0.062635579 0.11721121 0.097939089 -384.45574 0 1309100 -384.45574 -384.45574 0.0020234298 0.006249646 -0.0092840166 0.0091046601 -384.45574 0 1309200 -384.45574 -384.45574 0.0077921553 0.003384001 0.019324391 0.00066807376 -384.45574 0 1309300 -384.45574 -384.45574 1.2219086e-05 -0.00011710849 -8.4265926e-05 0.00023803168 -384.45574 0 1309400 -384.45574 -384.45574 4.0194117e-09 3.3903212e-09 6.8767772e-09 1.7911368e-09 -384.45574 0 1309458 -384.45574 -384.45574 -7.158856e-10 -1.1598934e-09 -8.6680996e-10 -1.2095344e-10 -384.45574 0 Loop time of 0.915225 on 1 procs for 922 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 = -384.453828919 -384.455737735 -384.455737735 Force two-norm initial, final = 0.495362 1.95417e-12 Force max component initial, final = 0.474044 1.39802e-12 Final line search alpha, max atom move = 1 1.39802e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78343 | 0.78343 | 0.78343 | 0.0 | 85.60 Neigh | 0.030241 | 0.030241 | 0.030241 | 0.0 | 3.30 Comm | 0.025573 | 0.025573 | 0.025573 | 0.0 | 2.79 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.09 Other | | 0.07496 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19491 ave 19491 max 19491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19491 Ave neighs/atom = 168.026 Neighbor list builds = 73 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309458 -384.42346 -384.42346 113.11769 -31.716093 43.99303 327.07614 -384.42346 0 1309500 -384.4247 -384.4247 -14.715544 -46.709262 -24.839044 27.401675 -384.4247 0 1309600 -384.42477 -384.42477 -0.70301064 -0.96469249 -0.62289171 -0.52144771 -384.42477 0 1309700 -384.42478 -384.42478 -0.074833394 -0.43928111 -0.30712569 0.52190662 -384.42478 0 1309800 -384.42478 -384.42478 0.195989 0.26403154 0.40845033 -0.084514873 -384.42478 0 1309900 -384.42478 -384.42478 -0.0024658435 0.0084206344 -5.7232212e-05 -0.015760933 -384.42478 0 1310000 -384.42478 -384.42478 0.00071591445 -0.0021337261 -0.0013576144 0.0056390838 -384.42478 0 1310100 -384.42478 -384.42478 0.0033868202 0.0069437137 0.011664751 -0.0084480036 -384.42478 0 1310170 -384.42478 -384.42478 0.029662665 0.017965893 0.02527937 0.045742733 -384.42478 0 Loop time of 0.739395 on 1 procs for 712 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 = -384.423459203 -384.424775226 -384.424775226 Force two-norm initial, final = 0.411684 6.6915e-05 Force max component initial, final = 0.39417 5.51217e-05 Final line search alpha, max atom move = 1 5.51217e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61812 | 0.61812 | 0.61812 | 0.0 | 83.60 Neigh | 0.03973 | 0.03973 | 0.03973 | 0.0 | 5.37 Comm | 0.021403 | 0.021403 | 0.021403 | 0.0 | 2.89 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.09 Other | | 0.05932 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310170 -384.40025 -384.40025 87.299266 -24.462975 34.496461 251.86431 -384.40025 0 1310200 -384.40099 -384.40099 -25.155162 -46.353975 -17.76021 -11.3513 -384.40099 0 1310300 -384.40104 -384.40104 -0.37734359 0.077988176 -1.1670372 -0.042981705 -384.40104 0 1310400 -384.40104 -384.40104 0.24413748 0.76880992 0.030422452 -0.066819937 -384.40104 0 1310500 -384.40104 -384.40104 0.019195303 0.012327248 0.027602213 0.017656447 -384.40104 0 1310600 -384.40104 -384.40104 -0.00080247108 -0.00081832855 -0.00085896384 -0.00073012085 -384.40104 0 1310700 -384.40104 -384.40104 -5.1535491e-05 -5.6362509e-05 -5.9804395e-05 -3.8439567e-05 -384.40104 0 1310729 -384.40104 -384.40104 -6.3023699e-07 -5.3092024e-07 -6.9293636e-07 -6.6685437e-07 -384.40104 0 Loop time of 0.543666 on 1 procs for 559 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 = -384.400254796 -384.401040901 -384.401040901 Force two-norm initial, final = 0.317062 1.98847e-09 Force max component initial, final = 0.303594 8.35378e-10 Final line search alpha, max atom move = 1 8.35378e-10 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4656 | 0.4656 | 0.4656 | 0.0 | 85.64 Neigh | 0.017884 | 0.017884 | 0.017884 | 0.0 | 3.29 Comm | 0.015111 | 0.015111 | 0.015111 | 0.0 | 2.78 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.10 Other | | 0.04442 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310729 -384.38452 -384.38452 59.453838 -17.924064 23.47381 172.81177 -384.38452 0 1310800 -384.38489 -384.38489 -1.0324389 -1.1396841 -0.93091321 -1.0267195 -384.38489 0 1310900 -384.3849 -384.3849 0.00036346705 -0.049422921 -0.047433936 0.097947257 -384.3849 0 1311000 -384.3849 -384.3849 -0.047065694 -0.061466518 -0.12748652 0.04775596 -384.3849 0 1311100 -384.3849 -384.3849 0.0096196183 -0.47850936 -0.1203208 0.62768901 -384.3849 0 1311200 -384.3849 -384.3849 0.00057658348 0.00062121366 0.00039734345 0.00071119333 -384.3849 0 1311300 -384.3849 -384.3849 2.2400579e-05 2.282535e-05 2.0925648e-05 2.3450741e-05 -384.3849 0 1311386 -384.3849 -384.3849 -2.7758199e-07 -2.4050628e-07 -2.4618333e-07 -3.4605637e-07 -384.3849 0 Loop time of 0.719971 on 1 procs for 657 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.384524114 -384.384900188 -384.384900188 Force two-norm initial, final = 0.217661 6.2703e-10 Force max component initial, final = 0.20834 4.17185e-10 Final line search alpha, max atom move = 1 4.17185e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62232 | 0.62232 | 0.62232 | 0.0 | 86.44 Neigh | 0.018059 | 0.018059 | 0.018059 | 0.0 | 2.51 Comm | 0.023475 | 0.023475 | 0.023475 | 0.0 | 3.26 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.09 Other | | 0.05538 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1311386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311386 -384.37587 -384.37587 32.919208 -8.736266 12.690277 94.803614 -384.37587 0 1311400 -384.37596 -384.37596 -2.8424517 -3.250973 -2.5664294 -2.7099527 -384.37596 0 1311500 -384.37599 -384.37599 -0.32111169 -0.30283002 -1.9486357 1.2881306 -384.37599 0 1311600 -384.37599 -384.37599 0.11198427 0.23817056 0.017976113 0.079806143 -384.37599 0 1311700 -384.37599 -384.37599 0.0013087547 0.00079120014 0.0053953426 -0.0022602787 -384.37599 0 1311800 -384.37599 -384.37599 8.2467021e-07 2.6217666e-06 2.3769194e-06 -2.5246754e-06 -384.37599 0 1311872 -384.37599 -384.37599 -4.4179704e-09 -7.9432005e-09 -7.7673537e-09 2.456643e-09 -384.37599 0 Loop time of 0.501109 on 1 procs for 486 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 = -384.37587083 -384.375986268 -384.375986268 Force two-norm initial, final = 0.119248 2.48337e-11 Force max component initial, final = 0.114307 9.5782e-12 Final line search alpha, max atom move = 1 9.5782e-12 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42762 | 0.42762 | 0.42762 | 0.0 | 85.33 Neigh | 0.016176 | 0.016176 | 0.016176 | 0.0 | 3.23 Comm | 0.014207 | 0.014207 | 0.014207 | 0.0 | 2.84 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.09 Other | | 0.04254 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1311872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311872 -384.37444 -384.37444 5.8322375 0.32917884 2.0998838 15.06765 -384.37444 0 1311900 -384.37445 -384.37445 -0.40017582 0.29406191 0.30359356 -1.7981829 -384.37445 0 1312000 -384.37445 -384.37445 -0.15691064 -0.32610488 -0.15093168 0.0063046275 -384.37445 0 1312100 -384.37445 -384.37445 -0.17949866 -0.22031904 -0.20851776 -0.10965919 -384.37445 0 1312200 -384.37445 -384.37445 -0.14990846 -0.205074 -0.14252076 -0.10213063 -384.37445 0 1312300 -384.37445 -384.37445 0.0073808183 0.0027794307 0.033283191 -0.013920167 -384.37445 0 1312400 -384.37445 -384.37445 0.059101876 0.23316324 -0.039265437 -0.016592174 -384.37445 0 1312405 -384.37445 -384.37445 -0.047360718 -0.073306161 -0.034649007 -0.034126985 -384.37445 0 Loop time of 0.510742 on 1 procs for 533 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 = -384.374438439 -384.374448012 -384.374448012 Force two-norm initial, final = 0.0200005 0.000117333 Force max component initial, final = 0.0181686 8.83941e-05 Final line search alpha, max atom move = 1 8.83941e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44714 | 0.44714 | 0.44714 | 0.0 | 87.55 Neigh | 0.0062842 | 0.0062842 | 0.0062842 | 0.0 | 1.23 Comm | 0.013747 | 0.013747 | 0.013747 | 0.0 | 2.69 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.09 Other | | 0.04297 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1312405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312405 -384.38069 -384.38069 -22.828449 6.4634883 -9.1712614 -65.777573 -384.38069 0 1312500 -384.38075 -384.38075 0.58262204 -3.9169038 0.53801867 5.1267512 -384.38075 0 1312600 -384.38075 -384.38075 0.20942894 0.48048379 0.2350248 -0.087221782 -384.38075 0 1312700 -384.38075 -384.38075 0.048212072 0.19029907 0.07909752 -0.12476038 -384.38075 0 1312800 -384.38075 -384.38075 -0.01875866 -0.17677963 0.052901773 0.067601874 -384.38075 0 1312900 -384.38075 -384.38075 -0.00011431158 0.001782637 -0.0018525524 -0.00027301936 -384.38075 0 1312917 -384.38075 -384.38075 0.00020006959 0.0042606283 -0.0022370172 -0.0014234024 -384.38075 0 Loop time of 0.643657 on 1 procs for 512 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.380692031 -384.380753494 -384.380753494 Force two-norm initial, final = 0.0830262 6.24894e-06 Force max component initial, final = 0.0793158 5.13721e-06 Final line search alpha, max atom move = 1 5.13721e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56787 | 0.56787 | 0.56787 | 0.0 | 88.23 Neigh | 0.00649 | 0.00649 | 0.00649 | 0.0 | 1.01 Comm | 0.026847 | 0.026847 | 0.026847 | 0.0 | 4.17 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.08 Other | | 0.04187 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312917 -384.39364 -384.39364 -46.70363 17.882401 -18.740657 -139.25263 -384.39364 0 1313000 -384.39389 -384.39389 -1.1093222 -2.1517492 0.32647041 -1.5026879 -384.39389 0 1313100 -384.3939 -384.3939 -0.10613122 0.27876226 -0.60064469 0.0034887693 -384.3939 0 1313200 -384.3939 -384.3939 -0.11926069 -0.084180265 -0.17480016 -0.098801647 -384.3939 0 1313300 -384.3939 -384.3939 -0.048308583 -0.038544393 -0.061367096 -0.045014261 -384.3939 0 1313400 -384.3939 -384.3939 -1.4668356e-06 4.6073769e-07 -3.0234959e-06 -1.8377486e-06 -384.3939 0 1313413 -384.3939 -384.3939 3.6093134e-07 -6.6065602e-05 1.2630624e-05 5.4517772e-05 -384.3939 0 Loop time of 0.487596 on 1 procs for 496 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.393640917 -384.393901177 -384.393901177 Force two-norm initial, final = 0.175914 1.04687e-07 Force max component initial, final = 0.167906 7.9648e-08 Final line search alpha, max atom move = 1 7.9648e-08 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42036 | 0.42036 | 0.42036 | 0.0 | 86.21 Neigh | 0.011679 | 0.011679 | 0.011679 | 0.0 | 2.40 Comm | 0.013673 | 0.013673 | 0.013673 | 0.0 | 2.80 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.10 Other | | 0.04132 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1313413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313413 -384.41462 -384.41462 -75.067975 21.105908 -30.836115 -215.47372 -384.41462 0 1313500 -384.41522 -384.41522 -3.5704019 -9.0214433 -2.1325016 0.44273934 -384.41522 0 1313600 -384.41523 -384.41523 -0.12975843 -0.3714575 0.34376462 -0.36158241 -384.41523 0 1313700 -384.41523 -384.41523 0.094923197 0.071451735 0.21588556 -0.0025677008 -384.41523 0 1313800 -384.41523 -384.41523 -0.0067701133 0.00047157802 -0.021785161 0.0010032434 -384.41523 0 1313900 -384.41523 -384.41523 0.00045688034 -0.00072919778 0.002082004 1.7834784e-05 -384.41523 0 1314000 -384.41523 -384.41523 -8.3339272e-07 -8.4755224e-07 -7.7360937e-07 -8.7901654e-07 -384.41523 0 1314100 -384.41523 -384.41523 4.2853739e-08 4.1739623e-08 4.9074702e-08 3.7746891e-08 -384.41523 0 1314191 -384.41523 -384.41523 4.1252872e-10 9.4356389e-10 -6.7872425e-10 9.7274651e-10 -384.41523 0 Loop time of 0.845207 on 1 procs for 778 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.414615801 -384.41523303 -384.41523303 Force two-norm initial, final = 0.271415 5.74977e-12 Force max component initial, final = 0.259785 1.50565e-12 Final line search alpha, max atom move = 1 1.50565e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71492 | 0.71492 | 0.71492 | 0.0 | 84.59 Neigh | 0.026566 | 0.026566 | 0.026566 | 0.0 | 3.14 Comm | 0.022383 | 0.022383 | 0.022383 | 0.0 | 2.65 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.0013368 | 0.0013368 | 0.0013368 | 0.0 | 0.16 Other | | 0.07987 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 61 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314191 -384.44318 -384.44318 -100.45691 25.147717 -39.906227 -286.61223 -384.44318 0 1314200 -384.44391 -384.44391 11.527234 -32.361607 20.694614 46.248695 -384.44391 0 1314300 -384.44426 -384.44426 2.2338443 1.9247537 2.343946 2.4328331 -384.44426 0 1314400 -384.44427 -384.44427 -1.2332747 -1.8721352 -0.58956489 -1.238124 -384.44427 0 1314500 -384.44427 -384.44427 -1.0097842 -1.0493837 -1.652979 -0.32698985 -384.44427 0 1314600 -384.44427 -384.44427 0.040359797 0.034975746 0.048956264 0.037147381 -384.44427 0 1314700 -384.44427 -384.44427 0.0028716662 -0.0052345724 0.0047897534 0.0090598175 -384.44427 0 1314800 -384.44427 -384.44427 0.00054985435 0.00022743614 0.00056871644 0.00085341048 -384.44427 0 1314900 -384.44427 -384.44427 3.8558049e-07 5.2020652e-07 -3.0628919e-06 3.6994268e-06 -384.44427 0 1314952 -384.44427 -384.44427 3.4178133e-08 1.9334961e-07 -1.4546916e-07 5.4653946e-08 -384.44427 0 Loop time of 1.07675 on 1 procs for 761 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.443178489 -384.444269656 -384.444269656 Force two-norm initial, final = 0.360403 1.34779e-09 Force max component initial, final = 0.345501 3.24626e-10 Final line search alpha, max atom move = 1 3.24626e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82119 | 0.82119 | 0.82119 | 0.0 | 76.27 Neigh | 0.11299 | 0.11299 | 0.11299 | 0.0 | 10.49 Comm | 0.022265 | 0.022265 | 0.022265 | 0.0 | 2.07 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.07 Other | | 0.1194 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314952 -384.47832 -384.47832 -120.63616 30.827947 -46.490394 -346.24603 -384.47832 0 1315000 -384.47984 -384.47984 8.8768935 29.600308 25.052938 -28.022566 -384.47984 0 1315100 -384.47993 -384.47993 -5.6332215 -18.740245 -2.0032043 3.8437847 -384.47993 0 1315200 -384.47995 -384.47995 -0.019327215 -0.089451117 -0.020665261 0.052134733 -384.47995 0 1315300 -384.47995 -384.47995 0.09051363 0.1190421 0.086188193 0.066310602 -384.47995 0 1315400 -384.47995 -384.47995 -0.006177653 0.011120037 -0.016631982 -0.013021014 -384.47995 0 1315500 -384.47995 -384.47995 -0.0035132161 -0.0036639907 0.0072268061 -0.014102464 -384.47995 0 1315600 -384.47995 -384.47995 -0.0039229591 -0.0018009585 -0.0077395888 -0.0022283301 -384.47995 0 1315647 -384.47995 -384.47995 0.0014312014 0.0039300232 0.0017688767 -0.0014052957 -384.47995 0 Loop time of 0.876737 on 1 procs for 695 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.478321367 -384.479948826 -384.479948826 Force two-norm initial, final = 0.435391 5.6033e-06 Force max component initial, final = 0.417305 4.73484e-06 Final line search alpha, max atom move = 1 4.73484e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73733 | 0.73733 | 0.73733 | 0.0 | 84.10 Neigh | 0.059699 | 0.059699 | 0.059699 | 0.0 | 6.81 Comm | 0.022336 | 0.022336 | 0.022336 | 0.0 | 2.55 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.08 Other | | 0.05657 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 130 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315647 -384.51976 -384.51976 -138.81655 34.076604 -52.035066 -398.4912 -384.51976 0 1315700 -384.52181 -384.52181 17.434425 20.419865 20.609363 11.274048 -384.52181 0 1315800 -384.52195 -384.52195 -0.79318459 -1.0980967 0.43617429 -1.7176314 -384.52195 0 1315900 -384.52195 -384.52195 -1.6839436 -1.1193425 -2.0675229 -1.8649653 -384.52195 0 1316000 -384.52195 -384.52195 1.8779983 1.6637963 -0.14988682 4.1200853 -384.52195 0 1316100 -384.52195 -384.52195 0.71157572 1.1479331 0.59716853 0.38962548 -384.52195 0 1316200 -384.52195 -384.52195 0.039051177 0.067746937 0.028502148 0.020904445 -384.52195 0 1316300 -384.52195 -384.52195 0.019122892 0.057084744 -0.011931642 0.012215576 -384.52195 0 1316400 -384.52195 -384.52195 -0.00040156653 -0.00039214387 -0.00036382904 -0.00044872668 -384.52195 0 1316500 -384.52195 -384.52195 -3.3149055e-05 -3.7524688e-05 -2.7478766e-05 -3.4443711e-05 -384.52195 0 1316593 -384.52195 -384.52195 1.4981315e-07 2.7139424e-07 -5.2044681e-07 6.9849201e-07 -384.52195 0 Loop time of 1.06128 on 1 procs for 946 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.519762721 -384.521952451 -384.521952451 Force two-norm initial, final = 0.50087 1.1013e-09 Force max component initial, final = 0.480159 8.41746e-10 Final line search alpha, max atom move = 1 8.41746e-10 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85689 | 0.85689 | 0.85689 | 0.0 | 80.74 Neigh | 0.085969 | 0.085969 | 0.085969 | 0.0 | 8.10 Comm | 0.027186 | 0.027186 | 0.027186 | 0.0 | 2.56 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.08 Other | | 0.09017 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316593 -384.56629 -384.56629 -151.69692 36.520096 -54.542796 -437.06807 -384.56629 0 1316600 -384.56826 -384.56826 -31.666681 -10.666526 -25.393577 -58.939941 -384.56826 0 1316700 -384.56912 -384.56912 -3.8623356 -3.0687625 -5.2953679 -3.2228763 -384.56912 0 1316800 -384.56914 -384.56914 1.0476875 0.77361521 1.1605528 1.2088944 -384.56914 0 1316900 -384.56914 -384.56914 -0.16690773 -0.30575974 -0.60476935 0.4098059 -384.56914 0 1317000 -384.56914 -384.56914 -0.028639631 0.039718476 -0.095785393 -0.029851976 -384.56914 0 1317072 -384.56914 -384.56914 -0.00094127432 -0.0056471948 -0.0047079606 0.0075313324 -384.56914 0 Loop time of 0.523174 on 1 procs for 479 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 = -384.566292259 -384.569142039 -384.569142039 Force two-norm initial, final = 0.549103 1.48804e-05 Force max component initial, final = 0.526501 9.07377e-06 Final line search alpha, max atom move = 1 9.07377e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42625 | 0.42625 | 0.42625 | 0.0 | 81.47 Neigh | 0.03301 | 0.03301 | 0.03301 | 0.0 | 6.31 Comm | 0.015551 | 0.015551 | 0.015551 | 0.0 | 2.97 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.09 Other | | 0.04779 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317072 -384.61639 -384.61639 -158.37486 35.466262 -53.302489 -457.28836 -384.61639 0 1317100 -384.61913 -384.61913 -4.1318291 -3.9581628 -9.2731095 0.8357849 -384.61913 0 1317200 -384.61936 -384.61936 0.76255839 4.6596173 5.6400824 -8.0120245 -384.61936 0 1317300 -384.61937 -384.61937 -0.39435703 -0.3606117 -0.41732854 -0.40513085 -384.61937 0 1317400 -384.61937 -384.61937 -0.00093407212 0.0037187913 0.0022439598 -0.0087649674 -384.61937 0 1317500 -384.61937 -384.61937 1.3256272e-08 -1.0850866e-08 1.3609525e-08 3.7010157e-08 -384.61937 0 1317578 -384.61937 -384.61937 -1.1038189e-08 -1.852168e-09 -2.33457e-08 -7.9167003e-09 -384.61937 0 Loop time of 0.508843 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 = -384.616390398 -384.619368026 -384.619368026 Force two-norm initial, final = 0.573983 3.09696e-11 Force max component initial, final = 0.550702 2.81079e-11 Final line search alpha, max atom move = 1 2.81079e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42655 | 0.42655 | 0.42655 | 0.0 | 83.83 Neigh | 0.025125 | 0.025125 | 0.025125 | 0.0 | 4.94 Comm | 0.014796 | 0.014796 | 0.014796 | 0.0 | 2.91 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.09 Other | | 0.04178 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317578 -384.66758 -384.66758 -158.61012 25.892736 -47.780053 -453.94304 -384.66758 0 1317600 -384.67027 -384.67027 5.6985842 6.186762 11.257513 -0.34852244 -384.67027 0 1317700 -384.67054 -384.67054 -12.726323 -17.658657 -19.735469 -0.78484239 -384.67054 0 1317800 -384.67056 -384.67056 0.34792122 0.45056903 0.68873682 -0.095542195 -384.67056 0 1317900 -384.67056 -384.67056 -0.063149525 0.085075503 -0.13977477 -0.13474931 -384.67056 0 1318000 -384.67056 -384.67056 -0.0039112086 -9.9109358e-05 -0.0067019792 -0.0049325372 -384.67056 0 1318095 -384.67056 -384.67056 4.8801125e-06 5.1400152e-06 5.75654e-06 3.7437824e-06 -384.67056 0 Loop time of 0.500769 on 1 procs for 517 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 = -384.667580469 -384.670557497 -384.670557497 Force two-norm initial, final = 0.568708 1.0728e-08 Force max component initial, final = 0.546517 6.92882e-09 Final line search alpha, max atom move = 1 6.92882e-09 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41827 | 0.41827 | 0.41827 | 0.0 | 83.53 Neigh | 0.026132 | 0.026132 | 0.026132 | 0.0 | 5.22 Comm | 0.015086 | 0.015086 | 0.015086 | 0.0 | 3.01 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.08 Other | | 0.04076 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318095 -384.71612 -384.71612 -147.00594 14.799492 -35.830543 -419.98676 -384.71612 0 1318100 -384.71765 -384.71765 -186.67833 -550.43834 -13.478809 3.8821543 -384.71765 0 1318200 -384.71865 -384.71865 7.5678969 16.498702 9.7988617 -3.5938728 -384.71865 0 1318300 -384.71869 -384.71869 -0.96404791 -1.6122955 -0.49545887 -0.78438932 -384.71869 0 1318400 -384.71869 -384.71869 -0.82853733 -1.2773033 -0.35940346 -0.84890518 -384.71869 0 1318500 -384.71869 -384.71869 -0.086859286 0.88979822 -0.36425335 -0.78612274 -384.71869 0 1318600 -384.71869 -384.71869 -0.019128092 0.034313407 -0.041475767 -0.050221917 -384.71869 0 1318700 -384.71869 -384.71869 0.001844769 0.0014876708 -0.0052628772 0.0093095135 -384.71869 0 1318800 -384.71869 -384.71869 -2.6717968e-07 -6.1099953e-05 7.1904807e-05 -1.1606393e-05 -384.71869 0 1318900 -384.71869 -384.71869 8.1893337e-08 -3.0749607e-06 -5.2218758e-07 3.8428283e-06 -384.71869 0 1318934 -384.71869 -384.71869 2.7021384e-08 2.5831933e-08 3.6423391e-08 1.8808828e-08 -384.71869 0 Loop time of 0.787823 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 = -384.716115613 -384.718694658 -384.718694658 Force two-norm initial, final = 0.525067 6.05521e-11 Force max component initial, final = 0.505496 4.38293e-11 Final line search alpha, max atom move = 1 4.38293e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67067 | 0.67067 | 0.67067 | 0.0 | 85.13 Neigh | 0.028805 | 0.028805 | 0.028805 | 0.0 | 3.66 Comm | 0.022644 | 0.022644 | 0.022644 | 0.0 | 2.87 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.10 Other | | 0.06475 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318934 -384.758 -384.758 -125.02871 -3.2686108 -17.473118 -354.34441 -384.758 0 1319000 -384.75978 -384.75978 19.182022 2.4471559 32.458712 22.640197 -384.75978 0 1319100 -384.75984 -384.75984 0.43545361 3.2267433 -0.62491817 -1.2954643 -384.75984 0 1319200 -384.75984 -384.75984 0.97247123 0.72313254 0.75770839 1.4365728 -384.75984 0 1319300 -384.75984 -384.75984 -0.072652048 -0.061137336 -0.083457769 -0.07336104 -384.75984 0 1319369 -384.75984 -384.75984 0.072312744 0.070989179 0.081434553 0.0645145 -384.75984 0 Loop time of 0.404038 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 = -384.757996849 -384.759837472 -384.759837472 Force two-norm initial, final = 0.44194 0.000151538 Force max component initial, final = 0.426385 9.79702e-05 Final line search alpha, max atom move = 1 9.79702e-05 Iterations, force evaluations = 435 869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33002 | 0.33002 | 0.33002 | 0.0 | 81.68 Neigh | 0.030051 | 0.030051 | 0.030051 | 0.0 | 7.44 Comm | 0.012269 | 0.012269 | 0.012269 | 0.0 | 3.04 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.09 Other | | 0.03125 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319369 -384.78852 -384.78852 -90.291729 -23.703873 6.7659721 -253.93729 -384.78852 0 1319400 -384.7894 -384.7894 -7.465473 -7.3277139 -1.5069467 -13.561758 -384.7894 0 1319500 -384.78947 -384.78947 -0.36760254 -0.22580985 -0.88374918 0.0067514178 -384.78947 0 1319600 -384.78947 -384.78947 -0.11347689 -0.99060876 -0.27824707 0.92842515 -384.78947 0 1319700 -384.78947 -384.78947 0.75715895 1.0704342 0.49731696 0.7037257 -384.78947 0 1319732 -384.78947 -384.78947 0.12896359 0.13890493 0.12993086 0.11805498 -384.78947 0 Loop time of 0.480562 on 1 procs for 363 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.788517293 -384.789470926 -384.789470926 Force two-norm initial, final = 0.31798 0.000278922 Force max component initial, final = 0.305504 0.000167075 Final line search alpha, max atom move = 1 0.000167075 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41344 | 0.41344 | 0.41344 | 0.0 | 86.03 Neigh | 0.025967 | 0.025967 | 0.025967 | 0.0 | 5.40 Comm | 0.011172 | 0.011172 | 0.011172 | 0.0 | 2.32 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.08 Other | | 0.02953 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319732 -384.80398 -384.80398 -45.675769 -45.036171 34.630282 -126.62142 -384.80398 0 1319800 -384.80423 -384.80423 0.26000909 0.054170673 -0.33937737 1.065234 -384.80423 0 1319900 -384.80424 -384.80424 0.37178474 0.12868663 0.36591236 0.62075524 -384.80424 0 1320000 -384.80424 -384.80424 0.67613868 1.2377353 0.51743148 0.27324922 -384.80424 0 1320100 -384.80424 -384.80424 0.12152895 0.089255346 0.18557222 0.0897593 -384.80424 0 1320200 -384.80424 -384.80424 -0.0002375288 -0.00042436356 -0.00084916117 0.00056093835 -384.80424 0 1320300 -384.80424 -384.80424 -4.8736555e-06 -5.6091347e-05 4.4102665e-05 -2.6322845e-06 -384.80424 0 1320350 -384.80424 -384.80424 -1.1310597e-05 -8.9938003e-06 -1.4843872e-05 -1.0094117e-05 -384.80424 0 Loop time of 1.02689 on 1 procs for 618 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.803982912 -384.804239007 -384.804239007 Force two-norm initial, final = 0.172498 2.75241e-08 Force max component initial, final = 0.152313 1.7853e-08 Final line search alpha, max atom move = 1 1.7853e-08 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8607 | 0.8607 | 0.8607 | 0.0 | 83.82 Neigh | 0.028745 | 0.028745 | 0.028745 | 0.0 | 2.80 Comm | 0.020886 | 0.020886 | 0.020886 | 0.0 | 2.03 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.07 Other | | 0.1157 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320350 -384.80369 -384.80369 0.028447197 -68.265086 61.952644 6.397783 -384.80369 0 1320400 -384.80372 -384.80372 1.7988188 1.1468088 1.4406706 2.8089771 -384.80372 0 1320500 -384.80372 -384.80372 0.054407807 -0.10973475 0.18084738 0.092110797 -384.80372 0 1320600 -384.80372 -384.80372 0.12955802 0.090476253 0.20139357 0.096804222 -384.80372 0 1320700 -384.80372 -384.80372 0.015445374 0.01491363 0.013353538 0.018068954 -384.80372 0 1320800 -384.80372 -384.80372 0.012480784 0.0092184222 0.015883844 0.012340085 -384.80372 0 1320826 -384.80372 -384.80372 0.00068663872 -0.005058937 -0.010043514 0.017162367 -384.80372 0 Loop time of 0.610605 on 1 procs for 476 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.803691428 -384.803721557 -384.803721557 Force two-norm initial, final = 0.111859 2.49323e-05 Force max component initial, final = 0.0821109 2.06431e-05 Final line search alpha, max atom move = 1 2.06431e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52485 | 0.52485 | 0.52485 | 0.0 | 85.96 Neigh | 0.003022 | 0.003022 | 0.003022 | 0.0 | 0.49 Comm | 0.024966 | 0.024966 | 0.024966 | 0.0 | 4.09 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.08 Other | | 0.05719 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1320826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320826 -384.78915 -384.78915 42.595402 -88.349922 84.43489 131.70124 -384.78915 0 1320900 -384.78942 -384.78942 -0.8524317 -0.42181737 -0.99762366 -1.1378541 -384.78942 0 1321000 -384.78943 -384.78943 -0.26720102 0.22807791 1.6877134 -2.7173944 -384.78943 0 1321100 -384.78943 -384.78943 -0.010071665 -0.0067441102 -0.00149588 -0.021975004 -384.78943 0 1321200 -384.78943 -384.78943 0.00021565722 0.0007828987 -0.00029876155 0.0001628345 -384.78943 0 1321300 -384.78943 -384.78943 -4.2124553e-06 -2.5892364e-05 -2.8546839e-05 4.1801837e-05 -384.78943 0 1321381 -384.78943 -384.78943 2.2274221e-09 7.6768777e-09 6.7440181e-09 -7.7386294e-09 -384.78943 0 Loop time of 0.551917 on 1 procs for 555 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 = -384.789146607 -384.789428577 -384.789428577 Force two-norm initial, final = 0.220783 2.83783e-11 Force max component initial, final = 0.158413 9.30746e-12 Final line search alpha, max atom move = 1 9.30746e-12 Iterations, force evaluations = 555 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46463 | 0.46463 | 0.46463 | 0.0 | 84.18 Neigh | 0.025185 | 0.025185 | 0.025185 | 0.0 | 4.56 Comm | 0.015996 | 0.015996 | 0.015996 | 0.0 | 2.90 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.10 Other | | 0.04547 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321381 -384.7626 -384.7626 81.676162 -93.387344 102.17048 236.24535 -384.7626 0 1321400 -384.76331 -384.76331 2.7421794 64.847444 -48.883655 -7.7372505 -384.76331 0 1321500 -384.76338 -384.76338 1.595156 1.2471805 1.8783849 1.6599025 -384.76338 0 1321600 -384.76339 -384.76339 -0.21235946 -0.57725349 0.53115696 -0.59098184 -384.76339 0 1321700 -384.76339 -384.76339 0.20846541 0.27763113 0.13481893 0.21294617 -384.76339 0 1321800 -384.76339 -384.76339 -0.10861229 -0.11115326 -0.087818265 -0.12686534 -384.76339 0 1321900 -384.76339 -384.76339 0.044680193 0.075786138 0.041412551 0.016841891 -384.76339 0 1321986 -384.76339 -384.76339 0.00048348924 0.0018187225 0.0018851714 -0.0022534262 -384.76339 0 Loop time of 0.746105 on 1 procs for 605 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.762599233 -384.76339113 -384.76339113 Force two-norm initial, final = 0.338376 4.23347e-06 Force max component initial, final = 0.284179 2.7103e-06 Final line search alpha, max atom move = 1 2.7103e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63193 | 0.63193 | 0.63193 | 0.0 | 84.70 Neigh | 0.024648 | 0.024648 | 0.024648 | 0.0 | 3.30 Comm | 0.017528 | 0.017528 | 0.017528 | 0.0 | 2.35 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.08 Other | | 0.07129 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321986 -384.72946 -384.72946 104.90388 -96.027227 109.4101 301.32878 -384.72946 0 1322000 -384.73053 -384.73053 -8.1893506 -15.066056 -2.275149 -7.2268472 -384.73053 0 1322100 -384.7307 -384.7307 -1.128212 -4.604303 -2.8510317 4.0706987 -384.7307 0 1322200 -384.7307 -384.7307 -0.3406772 -0.23565533 -0.88661659 0.10024031 -384.7307 0 1322300 -384.7307 -384.7307 -0.006913166 -0.0072242269 -0.0053855788 -0.0081296923 -384.7307 0 1322400 -384.7307 -384.7307 -8.9736183e-07 1.5782862e-05 -2.7305288e-05 8.8303406e-06 -384.7307 0 1322500 -384.7307 -384.7307 8.7946014e-11 9.0340947e-10 8.6670362e-10 -1.5062751e-09 -384.7307 0 1322518 -384.7307 -384.7307 -2.683108e-09 6.0750025e-09 -6.5624656e-09 -7.561861e-09 -384.7307 0 Loop time of 1.00361 on 1 procs for 532 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.72946398 -384.73070301 -384.73070301 Force two-norm initial, final = 0.414361 1.41892e-11 Force max component initial, final = 0.362511 9.09589e-12 Final line search alpha, max atom move = 1 9.09589e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85802 | 0.85802 | 0.85802 | 0.0 | 85.49 Neigh | 0.046951 | 0.046951 | 0.046951 | 0.0 | 4.68 Comm | 0.040347 | 0.040347 | 0.040347 | 0.0 | 4.02 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.05 Other | | 0.05764 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322518 -384.75842 -384.75842 -88.541805 -30.217109 13.396247 -248.80455 -384.75842 0 1322600 -384.75931 -384.75931 -1.0128722 0.2303723 -1.4865342 -1.7824547 -384.75931 0 1322700 -384.75932 -384.75932 0.0090867706 -0.067997823 -0.043285713 0.13854385 -384.75932 0 1322800 -384.75932 -384.75932 -0.0045405758 -0.037737602 -0.010720108 0.034835983 -384.75932 0 1322900 -384.75932 -384.75932 -0.022468644 -0.042927695 0.006841063 -0.0313193 -384.75932 0 1323000 -384.75932 -384.75932 1.2530779e-05 0.00040829 7.8084765e-05 -0.00044878243 -384.75932 0 1323100 -384.75932 -384.75932 1.2805357e-06 1.1491291e-06 1.1649203e-06 1.5275576e-06 -384.75932 0 1323200 -384.75932 -384.75932 6.6614617e-08 7.0600386e-08 6.2799747e-08 6.6443718e-08 -384.75932 0 1323261 -384.75932 -384.75932 2.4402901e-09 4.0626097e-09 5.2006397e-09 -1.942379e-09 -384.75932 0 Loop time of 0.711573 on 1 procs for 743 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.758424614 -384.759318738 -384.759318738 Force two-norm initial, final = 0.31256 1.48915e-11 Force max component initial, final = 0.299369 6.256e-12 Final line search alpha, max atom move = 1 6.256e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61228 | 0.61228 | 0.61228 | 0.0 | 86.05 Neigh | 0.01916 | 0.01916 | 0.01916 | 0.0 | 2.69 Comm | 0.019929 | 0.019929 | 0.019929 | 0.0 | 2.80 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.10 Other | | 0.05938 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323261 -384.72584 -384.72584 104.09343 -102.85625 117.03551 298.10104 -384.72584 0 1323300 -384.72699 -384.72699 3.8582271 1.0845075 1.855895 8.6342787 -384.72699 0 1323400 -384.72706 -384.72706 -4.0605771 -2.2282567 -9.3730869 -0.58038762 -384.72706 0 1323500 -384.72706 -384.72706 0.18504998 0.28311801 0.16101115 0.11102077 -384.72706 0 1323600 -384.72706 -384.72706 0.097316754 0.074308263 0.25307193 -0.035429936 -384.72706 0 1323700 -384.72706 -384.72706 0.040054886 0.11084384 0.022370031 -0.013049216 -384.72706 0 1323800 -384.72706 -384.72706 0.022110509 0.081406416 -0.0059623292 -0.0091125603 -384.72706 0 1323900 -384.72706 -384.72706 0.029621124 0.10610196 -0.034258837 0.017020247 -384.72706 0 1324000 -384.72706 -384.72706 0.11439731 0.093816318 0.15349027 0.095885335 -384.72706 0 1324100 -384.72706 -384.72706 5.7194586e-05 0.00039196719 9.4626922e-06 -0.00022984612 -384.72706 0 1324200 -384.72706 -384.72706 -3.110714e-06 2.9778176e-05 -1.1357044e-05 -2.7753274e-05 -384.72706 0 1324300 -384.72706 -384.72706 -6.7755222e-08 -1.0814484e-07 -6.349046e-08 -3.1630366e-08 -384.72706 0 1324312 -384.72706 -384.72706 -2.2784566e-08 -1.0347194e-07 1.0241268e-09 3.4094114e-08 -384.72706 0 Loop time of 1.06739 on 1 procs for 1051 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.725840928 -384.727057338 -384.727057338 Force two-norm initial, final = 0.416195 1.43816e-10 Force max component initial, final = 0.358634 1.24536e-10 Final line search alpha, max atom move = 1 1.24536e-10 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93881 | 0.93881 | 0.93881 | 0.0 | 87.95 Neigh | 0.017815 | 0.017815 | 0.017815 | 0.0 | 1.67 Comm | 0.027307 | 0.027307 | 0.027307 | 0.0 | 2.56 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.09 Other | | 0.08229 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324312 -384.69345 -384.69345 106.28655 -92.595341 108.75628 302.69872 -384.69345 0 1324400 -384.69467 -384.69467 -4.5400754 0.039364359 -10.353278 -3.3063122 -384.69467 0 1324500 -384.69468 -384.69468 -0.19316798 -0.59902848 -0.5857944 0.60531895 -384.69468 0 1324600 -384.69468 -384.69468 -1.8145169 -1.759944 -2.9187917 -0.76481507 -384.69468 0 1324700 -384.69468 -384.69468 -0.0064241726 -0.040122181 -0.0073329558 0.028182619 -384.69468 0 1324800 -384.69468 -384.69468 -0.0010806124 -0.0012338488 -0.0012463142 -0.00076167409 -384.69468 0 1324900 -384.69468 -384.69468 -1.4185216e-05 -2.7293309e-05 -2.4251648e-05 8.9893091e-06 -384.69468 0 1324957 -384.69468 -384.69468 1.2230003e-05 -1.7581233e-05 1.8425305e-05 3.5845937e-05 -384.69468 0 Loop time of 0.714889 on 1 procs for 645 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 = -384.693451779 -384.69468224 -384.69468224 Force two-norm initial, final = 0.41448 5.34366e-08 Force max component initial, final = 0.364221 4.31258e-08 Final line search alpha, max atom move = 1 4.31258e-08 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60587 | 0.60587 | 0.60587 | 0.0 | 84.75 Neigh | 0.024354 | 0.024354 | 0.024354 | 0.0 | 3.41 Comm | 0.020134 | 0.020134 | 0.020134 | 0.0 | 2.82 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.09 Other | | 0.06373 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324957 -384.66397 -384.66397 98.744801 -78.583013 94.86253 279.95489 -384.66397 0 1325000 -384.66496 -384.66496 -3.3668623 6.3059764 -10.676199 -5.7303639 -384.66496 0 1325100 -384.66501 -384.66501 -1.283691 0.36643496 -2.2279002 -1.9896076 -384.66501 0 1325200 -384.66501 -384.66501 -3.1055922 -4.6877452 -3.0007918 -1.6282396 -384.66501 0 1325300 -384.66501 -384.66501 -1.2478046 -2.2380052 -0.8243751 -0.6810334 -384.66501 0 1325400 -384.66501 -384.66501 0.091115465 0.98309536 -0.41610308 -0.29364588 -384.66501 0 1325500 -384.66501 -384.66501 0.32662869 0.29000855 -0.17216878 0.8620463 -384.66501 0 1325600 -384.66501 -384.66501 -0.11656066 0.11491713 -0.27072882 -0.19387029 -384.66501 0 1325700 -384.66501 -384.66501 -0.0022852973 -0.016349456 0.0060028319 0.0034907324 -384.66501 0 1325800 -384.66501 -384.66501 -0.003132871 -0.00081000164 -0.0063992879 -0.0021893235 -384.66501 0 1325900 -384.66501 -384.66501 1.2809276e-05 -6.5220463e-05 -0.00013490583 0.00023855412 -384.66501 0 1326000 -384.66501 -384.66501 9.6125629e-07 1.3841876e-06 1.1005855e-06 3.9899581e-07 -384.66501 0 1326100 -384.66501 -384.66501 1.1440994e-09 6.7189407e-09 -7.5584748e-09 4.2718323e-09 -384.66501 0 1326140 -384.66501 -384.66501 3.4611148e-09 4.3222668e-09 3.3743985e-09 2.6866792e-09 -384.66501 0 Loop time of 1.2747 on 1 procs for 1183 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 = -384.663972762 -384.665014179 -384.665014179 Force two-norm initial, final = 0.378912 8.69405e-12 Force max component initial, final = 0.33691 5.20338e-12 Final line search alpha, max atom move = 1 5.20338e-12 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0985 | 1.0985 | 1.0985 | 0.0 | 86.18 Neigh | 0.022432 | 0.022432 | 0.022432 | 0.0 | 1.76 Comm | 0.035024 | 0.035024 | 0.035024 | 0.0 | 2.75 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.02 Modify | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 0.09 Other | | 0.1173 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326140 -384.63931 -384.63931 83.928093 -62.39687 77.200736 236.98041 -384.63931 0 1326200 -384.64003 -384.64003 -5.4180038 -0.27561853 -3.9004268 -12.077966 -384.64003 0 1326300 -384.64005 -384.64005 -0.44249354 -0.50950563 -0.78032378 -0.037651223 -384.64005 0 1326400 -384.64005 -384.64005 -0.49655657 0.14080344 -0.10781305 -1.5226601 -384.64005 0 1326500 -384.64005 -384.64005 -0.077650092 0.026112288 0.00026292006 -0.25932548 -384.64005 0 1326600 -384.64005 -384.64005 0.019039712 0.19422075 -0.087353636 -0.049747982 -384.64005 0 1326700 -384.64005 -384.64005 0.011655876 -0.026279521 0.065109937 -0.0038627883 -384.64005 0 1326800 -384.64005 -384.64005 0.11386304 0.11091239 0.12232682 0.10834989 -384.64005 0 1326900 -384.64005 -384.64005 0.0034113646 0.016376444 -0.012434721 0.0062923702 -384.64005 0 1327000 -384.64005 -384.64005 0.00029777151 -0.0009362727 0.0012281944 0.00060139278 -384.64005 0 1327100 -384.64005 -384.64005 9.0279605e-06 -2.7526596e-05 -3.8871766e-05 9.3482244e-05 -384.64005 0 1327200 -384.64005 -384.64005 1.7504201e-07 7.7672898e-07 -3.8699994e-06 3.6183964e-06 -384.64005 0 1327300 -384.64005 -384.64005 9.553087e-08 2.7971639e-08 6.2752889e-08 1.9586808e-07 -384.64005 0 1327376 -384.64005 -384.64005 2.0101126e-08 1.2152443e-08 2.7693287e-08 2.0457647e-08 -384.64005 0 Loop time of 1.38482 on 1 procs for 1236 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 = -384.639307255 -384.640051052 -384.640051052 Force two-norm initial, final = 0.318375 4.40529e-11 Force max component initial, final = 0.285236 3.33352e-11 Final line search alpha, max atom move = 1 3.33352e-11 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1865 | 1.1865 | 1.1865 | 0.0 | 85.68 Neigh | 0.020773 | 0.020773 | 0.020773 | 0.0 | 1.50 Comm | 0.038571 | 0.038571 | 0.038571 | 0.0 | 2.79 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.02 Modify | 0.0013392 | 0.0013392 | 0.0013392 | 0.0 | 0.10 Other | | 0.1374 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327376 -384.62034 -384.62034 65.467989 -43.745997 57.741026 182.40894 -384.62034 0 1327400 -384.62074 -384.62074 -6.4068939 -40.741013 26.818435 -5.2981034 -384.62074 0 1327500 -384.62078 -384.62078 0.75479287 2.6015014 0.13574797 -0.4728708 -384.62078 0 1327600 -384.62078 -384.62078 -0.022929598 0.035804618 -0.2104499 0.10585648 -384.62078 0 1327700 -384.62078 -384.62078 -0.0015253048 0.035352199 -0.013607955 -0.026320159 -384.62078 0 1327725 -384.62078 -384.62078 0.0033307527 -0.0016328753 -0.00070337538 0.012328509 -384.62078 0 Loop time of 0.388919 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 = -384.620339348 -384.620776604 -384.620776604 Force two-norm initial, final = 0.243179 1.78576e-05 Force max component initial, final = 0.219582 1.484e-05 Final line search alpha, max atom move = 1 1.484e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31991 | 0.31991 | 0.31991 | 0.0 | 82.26 Neigh | 0.024801 | 0.024801 | 0.024801 | 0.0 | 6.38 Comm | 0.01154 | 0.01154 | 0.01154 | 0.0 | 2.97 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.10 Other | | 0.03218 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327725 -384.60853 -384.60853 40.99138 -27.829256 36.024 114.7794 -384.60853 0 1327731 -384.60861 -384.60861 0.18634031 -45.617124 -118.02927 164.20541 -384.60861 0 Loop time of 0.035707 on 1 procs for 6 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.608528935 -384.608611899 -384.608611899 Force two-norm initial, final = 0.153145 0.249957 Force max component initial, final = 0.138185 0.197727 Final line search alpha, max atom move = 1.28146e-07 2.5338e-08 Iterations, force evaluations = 6 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026857 | 0.026857 | 0.026857 | 0.0 | 75.22 Neigh | 0.004719 | 0.004719 | 0.004719 | 0.0 | 13.22 Comm | 0.0011911 | 0.0011911 | 0.0011911 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.11 Other | | 0.002901 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 1327731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327731 -384.60308 -384.60308 19.301326 -52.935855 -101.74856 212.58839 -384.60308 0 1327800 -384.60328 -384.60328 -1.0763573 -1.2602226 -1.8020377 -0.16681157 -384.60328 0 1327900 -384.6033 -384.6033 -0.098135287 -0.50321234 -0.68901657 0.89782305 -384.6033 0 1328000 -384.6033 -384.6033 0.092494747 0.13059871 0.059361903 0.08752363 -384.6033 0 1328100 -384.6033 -384.6033 0.00011411908 0.0065010656 -0.0056074049 -0.00055130351 -384.6033 0 1328200 -384.6033 -384.6033 5.6410715e-05 6.8882081e-05 -6.3453121e-06 0.00010669538 -384.6033 0 1328300 -384.6033 -384.6033 1.3630326e-06 1.250234e-05 1.1847444e-05 -2.0260687e-05 -384.6033 0 1328400 -384.6033 -384.6033 -3.8859087e-07 5.5300082e-07 -1.1110249e-06 -6.0774851e-07 -384.6033 0 1328466 -384.6033 -384.6033 6.7446112e-09 5.2740917e-09 8.4859814e-09 6.4737607e-09 -384.6033 0 Loop time of 0.837539 on 1 procs for 735 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 = -384.603082106 -384.603296634 -384.603296634 Force two-norm initial, final = 0.292173 1.62491e-11 Force max component initial, final = 0.255955 1.02194e-11 Final line search alpha, max atom move = 1 1.02194e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72558 | 0.72558 | 0.72558 | 0.0 | 86.63 Neigh | 0.016228 | 0.016228 | 0.016228 | 0.0 | 1.94 Comm | 0.023238 | 0.023238 | 0.023238 | 0.0 | 2.77 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.10 Other | | 0.07154 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328466 -384.60615 -384.60615 -9.5199369 5.0076642 -8.0776414 -25.489833 -384.60615 0 1328500 -384.60616 -384.60616 0.44321362 1.3632502 -1.0113378 0.97772847 -384.60616 0 1328600 -384.60616 -384.60616 2.6309613 2.8311458 2.840174 2.2215641 -384.60616 0 1328700 -384.60616 -384.60616 -0.0017122765 0.0051357048 0.0041740677 -0.014446602 -384.60616 0 1328800 -384.60616 -384.60616 -0.0053720306 -0.0058429118 -0.0045410088 -0.0057321713 -384.60616 0 1328900 -384.60616 -384.60616 4.2430789e-07 4.1962102e-07 4.5046575e-07 4.0283689e-07 -384.60616 0 1328969 -384.60616 -384.60616 2.5220183e-08 7.0459123e-08 3.1851354e-08 -2.6649927e-08 -384.60616 0 Loop time of 0.668361 on 1 procs for 503 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.606149544 -384.606163343 -384.606163343 Force two-norm initial, final = 0.0342534 9.98618e-11 Force max component initial, final = 0.0306907 8.48331e-11 Final line search alpha, max atom move = 1 8.48331e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57864 | 0.57864 | 0.57864 | 0.0 | 86.58 Neigh | 0.0080967 | 0.0080967 | 0.0080967 | 0.0 | 1.21 Comm | 0.015281 | 0.015281 | 0.015281 | 0.0 | 2.29 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.09 Other | | 0.06564 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1328969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328969 -384.61627 -384.61627 -33.859214 21.447333 -29.274703 -93.750273 -384.61627 0 1329000 -384.61638 -384.61638 4.4118507 5.488442 1.7013184 6.0457916 -384.61638 0 1329100 -384.61639 -384.61639 -0.72678624 -0.18313999 -2.1707466 0.17352787 -384.61639 0 1329200 -384.61639 -384.61639 -0.6572554 -0.78706254 -0.63367059 -0.55103308 -384.61639 0 1329300 -384.61639 -384.61639 0.032220071 -0.071797442 0.035859795 0.13259786 -384.61639 0 1329400 -384.61639 -384.61639 0.024883354 0.022549896 0.028162715 0.023937449 -384.61639 0 1329491 -384.61639 -384.61639 -0.0035221692 -0.0034573335 -0.0042080594 -0.0029011149 -384.61639 0 Loop time of 0.737503 on 1 procs for 522 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.616267863 -384.61639098 -384.61639098 Force two-norm initial, final = 0.124661 7.80779e-06 Force max component initial, final = 0.112877 5.06637e-06 Final line search alpha, max atom move = 1 5.06637e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63173 | 0.63173 | 0.63173 | 0.0 | 85.66 Neigh | 0.022674 | 0.022674 | 0.022674 | 0.0 | 3.07 Comm | 0.017947 | 0.017947 | 0.017947 | 0.0 | 2.43 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.09 Other | | 0.06437 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329491 -384.63309 -384.63309 -55.623488 38.708162 -48.78776 -156.79087 -384.63309 0 1329500 -384.63334 -384.63334 4.0546511 1.4523924 34.451522 -23.739961 -384.63334 0 1329600 -384.63343 -384.63343 -0.64000683 -0.49382792 -0.79553772 -0.63065483 -384.63343 0 1329700 -384.63343 -384.63343 -0.51949272 -0.21141685 -0.29710545 -1.0499559 -384.63343 0 1329800 -384.63343 -384.63343 0.030068431 -0.058984176 0.015823235 0.13336623 -384.63343 0 1329900 -384.63343 -384.63343 0.052064223 -0.019217062 -0.091353084 0.26676282 -384.63343 0 1330000 -384.63343 -384.63343 0.00037750019 -0.014365411 -0.014876734 0.030374646 -384.63343 0 1330100 -384.63343 -384.63343 -0.00044513533 -0.0013606716 0.0028354867 -0.0028102211 -384.63343 0 1330200 -384.63343 -384.63343 0.0067471938 0.0097038023 0.0086368791 0.0019009 -384.63343 0 1330300 -384.63343 -384.63343 3.5791471e-08 6.359457e-08 -3.0316711e-08 7.4096553e-08 -384.63343 0 1330390 -384.63343 -384.63343 2.0756509e-09 2.9492591e-09 1.4594389e-09 1.8182547e-09 -384.63343 0 Loop time of 1.20991 on 1 procs for 899 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.633092434 -384.633433327 -384.633433327 Force two-norm initial, final = 0.209051 4.85015e-12 Force max component initial, final = 0.188768 3.55011e-12 Final line search alpha, max atom move = 1 3.55011e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0383 | 1.0383 | 1.0383 | 0.0 | 85.81 Neigh | 0.04125 | 0.04125 | 0.04125 | 0.0 | 3.41 Comm | 0.037521 | 0.037521 | 0.037521 | 0.0 | 3.10 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.08 Other | | 0.09175 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330390 -384.65614 -384.65614 -75.069229 54.275422 -67.55443 -211.92868 -384.65614 0 1330400 -384.65661 -384.65661 14.147078 2.7559516 10.548184 29.137098 -384.65661 0 1330500 -384.65677 -384.65677 1.8503945 1.3967208 2.9595724 1.1948903 -384.65677 0 1330600 -384.65677 -384.65677 0.21396488 0.34301837 0.0050735091 0.29380274 -384.65677 0 1330700 -384.65677 -384.65677 -0.0097028155 0.073921355 -0.096846961 -0.0061828405 -384.65677 0 1330800 -384.65677 -384.65677 0.0077084424 0.007718558 0.0064237165 0.0089830527 -384.65677 0 1330807 -384.65677 -384.65677 -0.00017266354 0.0010903526 0.00039474592 -0.0020030892 -384.65677 0 Loop time of 0.426802 on 1 procs for 417 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 = -384.656143768 -384.656772309 -384.656772309 Force two-norm initial, final = 0.283655 7.07032e-06 Force max component initial, final = 0.255127 2.4116e-06 Final line search alpha, max atom move = 1 2.4116e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3591 | 0.3591 | 0.3591 | 0.0 | 84.14 Neigh | 0.021303 | 0.021303 | 0.021303 | 0.0 | 4.99 Comm | 0.012127 | 0.012127 | 0.012127 | 0.0 | 2.84 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.09 Other | | 0.03378 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330807 -384.68402 -384.68402 -88.839392 70.774282 -84.28556 -253.0069 -384.68402 0 1330900 -384.68493 -384.68493 2.2291003 1.4222404 5.7153617 -0.45030127 -384.68493 0 1331000 -384.68494 -384.68494 0.093740485 0.22557725 0.16637443 -0.11073022 -384.68494 0 1331100 -384.68494 -384.68494 0.13151973 -0.11972235 0.31687321 0.19740832 -384.68494 0 1331200 -384.68494 -384.68494 -0.00064022121 0.080639698 -0.071299 -0.011261361 -384.68494 0 1331300 -384.68494 -384.68494 0.0001621377 -0.00088511112 0.00058255083 0.00078897339 -384.68494 0 1331400 -384.68494 -384.68494 -4.2509834e-05 -1.2442652e-05 -5.0354343e-05 -6.4732509e-05 -384.68494 0 1331500 -384.68494 -384.68494 5.6546967e-05 9.5329478e-05 -4.1638838e-05 0.00011595026 -384.68494 0 1331575 -384.68494 -384.68494 2.2240424e-08 2.5093229e-08 1.8445299e-08 2.3182745e-08 -384.68494 0 Loop time of 1.02002 on 1 procs for 768 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.684022979 -384.684938408 -384.684938408 Force two-norm initial, final = 0.341799 5.74528e-11 Force max component initial, final = 0.30454 3.01945e-11 Final line search alpha, max atom move = 1 3.01945e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87323 | 0.87323 | 0.87323 | 0.0 | 85.61 Neigh | 0.027082 | 0.027082 | 0.027082 | 0.0 | 2.66 Comm | 0.02295 | 0.02295 | 0.02295 | 0.0 | 2.25 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.08 Other | | 0.09579 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331575 -384.71571 -384.71571 -99.262715 83.011142 -99.283307 -281.51598 -384.71571 0 1331600 -384.71672 -384.71672 -3.5656607 5.3564708 -7.3792515 -8.6742014 -384.71672 0 1331700 -384.71686 -384.71686 -3.0263982 -5.2587991 -3.8852174 0.064821972 -384.71686 0 1331800 -384.71686 -384.71686 0.05212152 -0.096467234 0.32420693 -0.071375138 -384.71686 0 1331900 -384.71686 -384.71686 -0.25507183 -0.21831326 -0.32783875 -0.21906347 -384.71686 0 1332000 -384.71686 -384.71686 -0.0054907152 -0.006458069 -0.016124372 0.006110295 -384.71686 0 1332100 -384.71686 -384.71686 0.013661596 0.013284794 0.02058609 0.0071139042 -384.71686 0 1332200 -384.71686 -384.71686 -0.0020296737 -0.0044424236 0.0049567885 -0.006603386 -384.71686 0 1332300 -384.71686 -384.71686 -9.9550491e-05 -6.6666022e-05 -6.5437084e-05 -0.00016654837 -384.71686 0 1332379 -384.71686 -384.71686 -3.2471428e-09 -3.0502442e-09 -3.2822011e-09 -3.408983e-09 -384.71686 0 Loop time of 0.898078 on 1 procs for 804 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.715714842 -384.716857719 -384.716857719 Force two-norm initial, final = 0.383595 9.17826e-12 Force max component initial, final = 0.338806 4.10327e-12 Final line search alpha, max atom move = 1 4.10327e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77531 | 0.77531 | 0.77531 | 0.0 | 86.33 Neigh | 0.032411 | 0.032411 | 0.032411 | 0.0 | 3.61 Comm | 0.022923 | 0.022923 | 0.022923 | 0.0 | 2.55 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.08 Other | | 0.06646 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332379 -384.74879 -384.74879 -101.65446 91.422463 -108.75554 -287.63031 -384.74879 0 1332400 -384.74986 -384.74986 -22.863423 -38.68795 -26.859812 -3.0425064 -384.74986 0 1332500 -384.74999 -384.74999 -1.3641847 1.8992353 -3.567624 -2.4241654 -384.74999 0 1332600 -384.74999 -384.74999 0.98847011 0.18237219 1.369678 1.4133602 -384.74999 0 1332700 -384.74999 -384.74999 0.44171739 0.83862991 0.37426397 0.11225828 -384.74999 0 1332779 -384.74999 -384.74999 -0.019933979 0.0031146535 -0.01514574 -0.047770851 -384.74999 0 Loop time of 0.498488 on 1 procs for 400 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.748786343 -384.749990131 -384.749990131 Force two-norm initial, final = 0.396876 9.75009e-05 Force max component initial, final = 0.346109 5.74914e-05 Final line search alpha, max atom move = 1 5.74914e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40951 | 0.40951 | 0.40951 | 0.0 | 82.15 Neigh | 0.029794 | 0.029794 | 0.029794 | 0.0 | 5.98 Comm | 0.024944 | 0.024944 | 0.024944 | 0.0 | 5.00 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.08 Other | | 0.03378 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332779 -384.77917 -384.77917 -91.031505 98.888203 -111.17548 -260.80724 -384.77917 0 1332800 -384.78008 -384.78008 59.604298 95.252637 44.401951 39.158306 -384.78008 0 1332900 -384.78018 -384.78018 11.29863 3.9234892 12.586484 17.385917 -384.78018 0 1333000 -384.78019 -384.78019 -0.058944663 -0.028831103 -0.016880536 -0.13112235 -384.78019 0 1333100 -384.78019 -384.78019 -0.029299359 -0.020398807 -0.033306852 -0.034192418 -384.78019 0 1333105 -384.78019 -384.78019 0.0020513004 0.0047442568 -0.0086190955 0.01002874 -384.78019 0 Loop time of 0.36356 on 1 procs for 326 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.779170451 -384.780186763 -384.780186763 Force two-norm initial, final = 0.371074 3.72323e-05 Force max component initial, final = 0.313782 1.20675e-05 Final line search alpha, max atom move = 1 1.20675e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2813 | 0.2813 | 0.2813 | 0.0 | 77.37 Neigh | 0.042682 | 0.042682 | 0.042682 | 0.0 | 11.74 Comm | 0.011587 | 0.011587 | 0.011587 | 0.0 | 3.19 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.02 Modify | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.08 Other | | 0.02759 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333105 -384.8027 -384.8027 -68.515757 101.36242 -104.94932 -201.96037 -384.8027 0 1333107 -384.80291 -384.80291 92.362103 164.22647 63.093112 49.766729 -384.80291 0 Loop time of 0.0190341 on 1 procs for 2 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.802699737 -384.802911939 -384.802911939 Force two-norm initial, final = 0.307016 0.229733 Force max component initial, final = 0.242948 0.197494 Final line search alpha, max atom move = 1.46665e-07 2.89656e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016224 | 0.016224 | 0.016224 | 0.0 | 85.24 Neigh | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 3.98 Comm | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.10 Other | | 0.001504 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333107 -384.8147 -384.8147 56.947636 254.9613 -29.005034 -55.113358 -384.8147 0 1333200 -384.81613 -384.81613 4.5441551 12.039659 8.585221 -6.9924144 -384.81613 0 1333300 -384.81615 -384.81615 0.32082017 0.9573972 0.10433981 -0.099276518 -384.81615 0 1333400 -384.81615 -384.81615 0.59454858 0.062777315 -0.080883224 1.8017516 -384.81615 0 1333500 -384.81615 -384.81615 -0.26853601 -0.46955989 -0.49091851 0.15487037 -384.81615 0 1333600 -384.81615 -384.81615 0.0091520083 0.073854077 0.04186522 -0.088263273 -384.81615 0 1333700 -384.81615 -384.81615 -0.00091156532 -0.0010825027 -0.000904618 -0.00074757524 -384.81615 0 1333800 -384.81615 -384.81615 0.00016487742 0.00014733393 0.00016049166 0.00018680666 -384.81615 0 1333900 -384.81615 -384.81615 -1.4222301e-09 -1.7836335e-10 -2.01901e-09 -2.0693168e-09 -384.81615 0 1334000 -384.81615 -384.81615 3.4315176e-09 -1.3372585e-10 7.4519357e-09 2.976343e-09 -384.81615 0 1334009 -384.81615 -384.81615 -5.2893927e-10 -8.7813909e-09 3.3575024e-10 6.8588228e-09 -384.81615 0 Loop time of 1.07437 on 1 procs for 902 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.814695637 -384.816153567 -384.816153567 Force two-norm initial, final = 0.331745 1.51971e-11 Force max component initial, final = 0.306641 1.05576e-11 Final line search alpha, max atom move = 1 1.05576e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90955 | 0.90955 | 0.90955 | 0.0 | 84.66 Neigh | 0.042621 | 0.042621 | 0.042621 | 0.0 | 3.97 Comm | 0.027117 | 0.027117 | 0.027117 | 0.0 | 2.52 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.08 Other | | 0.094 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334009 -384.81445 -384.81445 6.6002539 81.896714 -74.609429 12.513477 -384.81445 0 1334100 -384.81448 -384.81448 -2.5418361 -0.86187057 0.18908134 -6.9527192 -384.81448 0 1334200 -384.81448 -384.81448 -0.34210104 -0.45017567 -0.76687572 0.19074828 -384.81448 0 1334300 -384.81448 -384.81448 -0.066576321 0.0032874316 -0.066566809 -0.13644959 -384.81448 0 1334400 -384.81448 -384.81448 -0.00014409404 0.019686546 -0.016015011 -0.0041038168 -384.81448 0 1334500 -384.81448 -384.81448 -2.3046366e-05 -0.00033396599 -0.00043906259 0.00070388949 -384.81448 0 1334600 -384.81448 -384.81448 4.8081011e-08 8.3031731e-08 -2.4511571e-07 3.0632701e-07 -384.81448 0 1334700 -384.81448 -384.81448 -1.1654258e-08 -6.7465965e-09 -1.4473313e-09 -2.6768846e-08 -384.81448 0 1334720 -384.81448 -384.81448 7.6041705e-09 6.7451168e-09 4.4127082e-09 1.1654686e-08 -384.81448 0 Loop time of 0.830399 on 1 procs for 711 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.814446819 -384.8144828 -384.8144828 Force two-norm initial, final = 0.134723 1.92928e-11 Force max component initial, final = 0.0985021 1.40178e-11 Final line search alpha, max atom move = 1 1.40178e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73072 | 0.73072 | 0.73072 | 0.0 | 88.00 Neigh | 0.0055857 | 0.0055857 | 0.0055857 | 0.0 | 0.67 Comm | 0.031498 | 0.031498 | 0.031498 | 0.0 | 3.79 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.09 Other | | 0.06174 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1334720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334720 -384.79701 -384.79701 54.298246 60.776689 -48.683351 150.8014 -384.79701 0 1334800 -384.79735 -384.79735 -0.080345549 -0.51212388 0.34829923 -0.077211994 -384.79735 0 1334900 -384.79736 -384.79736 -0.18426738 -0.18799405 -0.14466983 -0.22013825 -384.79736 0 1335000 -384.79736 -384.79736 -0.32596665 -0.53686278 -0.22829341 -0.21274377 -384.79736 0 1335100 -384.79736 -384.79736 0.11722665 0.14643114 0.08048586 0.12476296 -384.79736 0 1335200 -384.79736 -384.79736 0.00014616987 -0.000730508 0.0021602224 -0.00099120485 -384.79736 0 1335300 -384.79736 -384.79736 0.00041103439 0.00041273228 0.00048223264 0.00033813825 -384.79736 0 1335400 -384.79736 -384.79736 2.7691756e-07 4.712905e-08 4.581858e-07 3.2543782e-07 -384.79736 0 1335456 -384.79736 -384.79736 -1.2374643e-08 -1.9593709e-08 -1.0301532e-08 -7.2286885e-09 -384.79736 0 Loop time of 0.799746 on 1 procs for 736 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.797014908 -384.797357116 -384.797357116 Force two-norm initial, final = 0.210491 2.80984e-11 Force max component initial, final = 0.18138 2.35676e-11 Final line search alpha, max atom move = 1 2.35676e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68153 | 0.68153 | 0.68153 | 0.0 | 85.22 Neigh | 0.017133 | 0.017133 | 0.017133 | 0.0 | 2.14 Comm | 0.019527 | 0.019527 | 0.019527 | 0.0 | 2.44 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.08 Other | | 0.08074 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335456 -384.7645 -384.7645 101.32441 38.035537 -21.502001 287.4397 -384.7645 0 1335500 -384.76559 -384.76559 -55.385574 -84.373433 -36.487701 -45.295588 -384.76559 0 1335600 -384.76563 -384.76563 2.1005245 2.590675 -5.6432264 9.3541249 -384.76563 0 1335700 -384.76564 -384.76564 -0.51885998 -0.21369311 -0.29806879 -1.0448181 -384.76564 0 1335800 -384.76564 -384.76564 -0.064030233 -0.021959875 0.012082937 -0.18221376 -384.76564 0 1335900 -384.76564 -384.76564 -0.0074655567 -0.00434443 -0.03013192 0.012079679 -384.76564 0 1336000 -384.76564 -384.76564 -0.011395273 -0.013735276 -0.0060524537 -0.014398091 -384.76564 0 1336100 -384.76564 -384.76564 -0.013682878 0.011559242 -0.013004476 -0.039603401 -384.76564 0 1336200 -384.76564 -384.76564 1.4473711e-05 -9.5255975e-05 0.00028838498 -0.00014970787 -384.76564 0 1336300 -384.76564 -384.76564 -5.5651888e-09 3.981005e-10 1.5937248e-08 -3.3030914e-08 -384.76564 0 1336354 -384.76564 -384.76564 -8.4825623e-10 -1.0997974e-08 -1.2770355e-08 2.122356e-08 -384.76564 0 Loop time of 0.914904 on 1 procs for 898 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 = -384.764497236 -384.765639505 -384.765639505 Force two-norm initial, final = 0.362441 4.26202e-11 Force max component initial, final = 0.345751 2.55252e-11 Final line search alpha, max atom move = 1 2.55252e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79011 | 0.79011 | 0.79011 | 0.0 | 86.36 Neigh | 0.021171 | 0.021171 | 0.021171 | 0.0 | 2.31 Comm | 0.027145 | 0.027145 | 0.027145 | 0.0 | 2.97 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.10 Other | | 0.07544 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336354 -384.72014 -384.72014 141.14337 14.272924 5.5430195 403.61415 -384.72014 0 1336400 -384.72222 -384.72222 -15.328723 -27.797813 -26.737153 8.5487965 -384.72222 0 1336500 -384.72231 -384.72231 -2.8478103 -5.7362232 -9.2542573 6.4470496 -384.72231 0 1336600 -384.72231 -384.72231 -0.11292272 -0.26663465 -0.047065316 -0.025068184 -384.72231 0 1336700 -384.72231 -384.72231 -0.069826832 -0.24358293 -0.23161126 0.26571368 -384.72231 0 1336800 -384.72231 -384.72231 -0.00057362612 -0.0064315348 0.0064724633 -0.0017618068 -384.72231 0 1336900 -384.72231 -384.72231 -7.2817125e-07 -2.8636327e-06 -5.6673626e-07 1.2458552e-06 -384.72231 0 1337000 -384.72231 -384.72231 -5.3020909e-09 -9.8364462e-09 -3.5930851e-08 2.9861024e-08 -384.72231 0 1337060 -384.72231 -384.72231 3.4150108e-10 2.0785573e-09 1.280673e-09 -2.3347271e-09 -384.72231 0 Loop time of 1.10247 on 1 procs for 706 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.720139633 -384.722308817 -384.722308817 Force two-norm initial, final = 0.503514 4.82475e-12 Force max component initial, final = 0.485563 2.80822e-12 Final line search alpha, max atom move = 1 2.80822e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90055 | 0.90055 | 0.90055 | 0.0 | 81.68 Neigh | 0.034205 | 0.034205 | 0.034205 | 0.0 | 3.10 Comm | 0.058542 | 0.058542 | 0.058542 | 0.0 | 5.31 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.07 Other | | 0.1083 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337060 -384.66855 -384.66855 168.96411 -6.3768896 27.702816 485.56639 -384.66855 0 1337100 -384.67141 -384.67141 -7.1867848 -8.823784 12.523311 -25.259882 -384.67141 0 1337200 -384.6716 -384.6716 0.36384169 2.9003748 0.28099611 -2.0898458 -384.6716 0 1337300 -384.6716 -384.6716 -0.23243292 -0.29505298 0.30187707 -0.70412284 -384.6716 0 1337400 -384.6716 -384.6716 -0.067427643 -0.098622657 -0.076940005 -0.026720266 -384.6716 0 1337500 -384.6716 -384.6716 -0.00040180249 -0.00070101604 -0.00056565069 6.1259262e-05 -384.6716 0 1337600 -384.6716 -384.6716 1.7675635e-05 5.2900402e-05 -2.5937807e-06 2.720285e-06 -384.6716 0 1337700 -384.6716 -384.6716 1.7730985e-07 -2.1002785e-06 -1.0283313e-06 3.6605393e-06 -384.6716 0 1337800 -384.6716 -384.6716 -3.657979e-09 2.6287206e-09 -3.1681545e-08 1.8078887e-08 -384.6716 0 1337886 -384.6716 -384.6716 -6.5402504e-10 7.7799544e-10 -9.9136515e-10 -1.7487054e-09 -384.6716 0 Loop time of 0.910561 on 1 procs for 826 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 = -384.668547521 -384.671597067 -384.671597067 Force two-norm initial, final = 0.605943 3.03661e-12 Force max component initial, final = 0.584275 2.10375e-12 Final line search alpha, max atom move = 1 2.10375e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76794 | 0.76794 | 0.76794 | 0.0 | 84.34 Neigh | 0.037796 | 0.037796 | 0.037796 | 0.0 | 4.15 Comm | 0.026827 | 0.026827 | 0.026827 | 0.0 | 2.95 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.09 Other | | 0.07699 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 75 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337886 -384.61432 -384.61432 183.22185 -21.930276 43.247749 528.34807 -384.61432 0 1337900 -384.61727 -384.61727 23.73345 18.29825 23.262744 29.639355 -384.61727 0 1338000 -384.61784 -384.61784 6.2478923 5.6407765 4.4429268 8.6599737 -384.61784 0 1338100 -384.61784 -384.61784 0.15549777 0.59992935 -0.32584267 0.19240663 -384.61784 0 1338200 -384.61784 -384.61784 -0.0079737549 -0.071955532 0.045603625 0.0024306421 -384.61784 0 1338300 -384.61784 -384.61784 0.015097913 0.051869266 0.037633854 -0.044209381 -384.61784 0 1338400 -384.61784 -384.61784 0.0015271161 0.0052883822 0.0044083557 -0.0051153896 -384.61784 0 1338500 -384.61784 -384.61784 0.00081479709 0.00082278919 0.00086652958 0.00075507249 -384.61784 0 1338600 -384.61784 -384.61784 -5.7118797e-05 -4.1025098e-05 -4.1528704e-05 -8.880259e-05 -384.61784 0 1338655 -384.61784 -384.61784 -1.7952768e-07 -3.7454404e-07 1.8152489e-07 -3.4556388e-07 -384.61784 0 Loop time of 0.852395 on 1 procs for 769 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 = -384.614317547 -384.617844581 -384.617844581 Force two-norm initial, final = 0.660473 7.39373e-10 Force max component initial, final = 0.635917 4.51033e-10 Final line search alpha, max atom move = 1 4.51033e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72133 | 0.72133 | 0.72133 | 0.0 | 84.62 Neigh | 0.034397 | 0.034397 | 0.034397 | 0.0 | 4.04 Comm | 0.02406 | 0.02406 | 0.02406 | 0.0 | 2.82 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.10 Other | | 0.0716 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 71 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 : 1338655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338655 -384.56137 -384.56137 184.22391 -33.232272 51.797809 534.10619 -384.56137 0 1338700 -384.56476 -384.56476 34.656107 50.539177 -8.2563967 61.685541 -384.56476 0 1338734 -384.56486 -384.56486 35.110489 8.3976284 72.255733 24.678106 -384.56486 0 Loop time of 0.166891 on 1 procs for 79 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 = -384.561369969 -384.564862666 -384.564862666 Force two-norm initial, final = 0.668793 0.0928096 Force max component initial, final = 0.643033 0.0870185 Final line search alpha, max atom move = 7.54918e-07 6.56918e-08 Iterations, force evaluations = 79 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1006 | 0.1006 | 0.1006 | 0.0 | 60.28 Neigh | 0.044643 | 0.044643 | 0.044643 | 0.0 | 26.75 Comm | 0.0064201 | 0.0064201 | 0.0064201 | 0.0 | 3.85 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.06 Other | | 0.0151 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 82 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338734 -384.51198 -384.51198 211.17519 -29.796736 127.04948 536.27282 -384.51198 0 1338800 -384.51532 -384.51532 68.818546 24.263689 133.63525 48.556698 -384.51532 0 1338900 -384.51543 -384.51543 -4.1834593 -4.9613752 -2.6168819 -4.972121 -384.51543 0 1339000 -384.51543 -384.51543 0.83341609 1.019267 1.5255933 -0.044612046 -384.51543 0 1339100 -384.51543 -384.51543 -1.2954789 -2.9317267 -0.5510069 -0.40370324 -384.51543 0 1339200 -384.51543 -384.51543 -0.31364368 0.17181038 -0.57722069 -0.53552073 -384.51543 0 1339300 -384.51543 -384.51543 -0.066757115 -0.01270763 -0.05480153 -0.13276218 -384.51543 0 1339400 -384.51543 -384.51543 -0.097382618 -0.27485726 -0.085055264 0.067764667 -384.51543 0 1339500 -384.51543 -384.51543 -0.002668808 -0.0021533547 -0.0018907544 -0.0039623147 -384.51543 0 1339600 -384.51543 -384.51543 -4.9521652e-05 -0.00011254316 -7.440578e-05 3.8383987e-05 -384.51543 0 1339700 -384.51543 -384.51543 -9.7549089e-08 9.2900159e-09 3.0892108e-07 -6.1085836e-07 -384.51543 0 1339800 -384.51543 -384.51543 -2.7871931e-09 -2.5190873e-09 7.3440036e-09 -1.3186496e-08 -384.51543 0 1339808 -384.51543 -384.51543 -3.1731949e-08 -3.3826783e-08 -2.6811135e-08 -3.4557928e-08 -384.51543 0 Loop time of 1.35062 on 1 procs for 1074 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.511982533 -384.515429408 -384.515429408 Force two-norm initial, final = 0.684162 6.92786e-11 Force max component initial, final = 0.645806 4.16119e-11 Final line search alpha, max atom move = 1 4.16119e-11 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1566 | 1.1566 | 1.1566 | 0.0 | 85.63 Neigh | 0.036345 | 0.036345 | 0.036345 | 0.0 | 2.69 Comm | 0.034817 | 0.034817 | 0.034817 | 0.0 | 2.58 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.02 Modify | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.09 Other | | 0.1215 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339808 -384.4688 -384.4688 158.61585 -38.027075 52.658317 461.21629 -384.4688 0 1339900 -384.47138 -384.47138 -1.7132144 -1.3633433 0.4904144 -4.2667142 -384.47138 0 1340000 -384.47141 -384.47141 0.99005969 -0.48883255 1.3445142 2.1144974 -384.47141 0 1340100 -384.47141 -384.47141 -0.024803394 -0.026826285 -0.032396367 -0.015187531 -384.47141 0 1340200 -384.47141 -384.47141 -7.2524483e-06 4.9496216e-05 -6.4901684e-05 -6.3518771e-06 -384.47141 0 1340300 -384.47141 -384.47141 2.7374541e-07 5.8541482e-07 9.5372104e-08 1.404493e-07 -384.47141 0 1340356 -384.47141 -384.47141 2.2329794e-08 2.0665077e-08 1.8407991e-09 4.4483507e-08 -384.47141 0 Loop time of 0.636719 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 = -384.468801147 -384.471408886 -384.471408886 Force two-norm initial, final = 0.578845 6.00211e-11 Force max component initial, final = 0.555613 5.3581e-11 Final line search alpha, max atom move = 1 5.3581e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52946 | 0.52946 | 0.52946 | 0.0 | 83.15 Neigh | 0.03433 | 0.03433 | 0.03433 | 0.0 | 5.39 Comm | 0.018423 | 0.018423 | 0.018423 | 0.0 | 2.89 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.09 Other | | 0.05386 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340356 -384.43186 -384.43186 137.24993 -34.992095 47.571168 399.17071 -384.43186 0 1340400 -384.43371 -384.43371 19.169409 79.837875 -27.355613 5.0259654 -384.43371 0 1340500 -384.43381 -384.43381 0.21691646 -0.99610921 4.060578 -2.4137194 -384.43381 0 1340600 -384.43381 -384.43381 -0.1065309 -0.4602074 -0.35597794 0.49659264 -384.43381 0 1340700 -384.43381 -384.43381 -0.050391986 -0.13342931 -0.030825613 0.013078963 -384.43381 0 1340800 -384.43381 -384.43381 0.0043237041 0.027087043 -0.0095392311 -0.0045766998 -384.43381 0 1340900 -384.43381 -384.43381 8.1276953e-06 3.5424781e-06 9.3321674e-06 1.150844e-05 -384.43381 0 1341000 -384.43381 -384.43381 -2.3135265e-07 1.2522092e-06 8.2886755e-07 -2.7751347e-06 -384.43381 0 1341063 -384.43381 -384.43381 -3.0146923e-08 -3.2780807e-07 -7.4334837e-08 3.1170214e-07 -384.43381 0 Loop time of 0.797624 on 1 procs for 707 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.431858334 -384.43381067 -384.43381067 Force two-norm initial, final = 0.501284 5.53839e-10 Force max component initial, final = 0.481004 3.95164e-10 Final line search alpha, max atom move = 1 3.95164e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67096 | 0.67096 | 0.67096 | 0.0 | 84.12 Neigh | 0.034946 | 0.034946 | 0.034946 | 0.0 | 4.38 Comm | 0.02286 | 0.02286 | 0.02286 | 0.0 | 2.87 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.10 Other | | 0.06794 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341063 -384.4016 -384.4016 113.95834 -28.485435 40.682066 329.67838 -384.4016 0 1341100 -384.40285 -384.40285 24.480711 10.641761 20.836709 41.963662 -384.40285 0 1341200 -384.40293 -384.40293 -1.1255982 -0.90036305 -1.4160904 -1.0603412 -384.40293 0 1341300 -384.40293 -384.40293 0.24767772 0.24746514 0.4534069 0.042161132 -384.40293 0 1341400 -384.40293 -384.40293 0.18538538 0.26639617 0.2227227 0.067037263 -384.40293 0 1341500 -384.40293 -384.40293 -0.039557959 0.059966941 -0.1284302 -0.05021062 -384.40293 0 1341600 -384.40293 -384.40293 -0.010615532 0.009494735 -0.00069556451 -0.040645767 -384.40293 0 1341700 -384.40293 -384.40293 -0.017958346 0.019516978 0.0050490288 -0.078441044 -384.40293 0 1341800 -384.40293 -384.40293 0.0023733055 0.0017015962 0.0083224684 -0.002904148 -384.40293 0 1341900 -384.40293 -384.40293 -0.00023490527 -0.00037599184 -0.0002771594 -5.1564555e-05 -384.40293 0 1342000 -384.40293 -384.40293 -1.4827935e-07 3.8751361e-07 -4.0302618e-07 -4.2932548e-07 -384.40293 0 1342070 -384.40293 -384.40293 3.0892276e-09 3.0176645e-09 2.9820911e-09 3.2679273e-09 -384.40293 0 Loop time of 1.28759 on 1 procs for 1007 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.401601327 -384.402931646 -384.402931646 Force two-norm initial, final = 0.413969 7.14681e-12 Force max component initial, final = 0.397365 3.93857e-12 Final line search alpha, max atom move = 1 3.93857e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0961 | 1.0961 | 1.0961 | 0.0 | 85.13 Neigh | 0.040287 | 0.040287 | 0.040287 | 0.0 | 3.13 Comm | 0.031759 | 0.031759 | 0.031759 | 0.0 | 2.47 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.08 Other | | 0.1181 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342070 -384.3786 -384.3786 87.449911 -21.9992 31.860868 252.48807 -384.3786 0 1342100 -384.37931 -384.37931 -13.702616 -25.077142 -4.4368433 -11.593863 -384.37931 0 1342200 -384.37938 -384.37938 3.0738534 3.3408281 2.2150097 3.6657224 -384.37938 0 1342300 -384.37938 -384.37938 0.029435487 -0.015616558 0.017748377 0.086174642 -384.37938 0 1342400 -384.37938 -384.37938 0.0010626055 0.0014318774 0.0025733002 -0.00081736105 -384.37938 0 1342500 -384.37938 -384.37938 -2.8444578e-08 -2.1834382e-08 -2.681238e-08 -3.6686971e-08 -384.37938 0 1342512 -384.37938 -384.37938 -6.4044102e-08 -2.2393424e-07 1.2708227e-08 1.9093709e-08 -384.37938 0 Loop time of 0.459664 on 1 procs for 442 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 = -384.378595402 -384.379382183 -384.379382183 Force two-norm initial, final = 0.317112 2.72037e-10 Force max component initial, final = 0.304392 2.70034e-10 Final line search alpha, max atom move = 1 2.70034e-10 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38356 | 0.38356 | 0.38356 | 0.0 | 83.44 Neigh | 0.026179 | 0.026179 | 0.026179 | 0.0 | 5.70 Comm | 0.013533 | 0.013533 | 0.013533 | 0.0 | 2.94 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.09 Other | | 0.03586 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342512 -384.36327 -384.36327 58.477906 -17.562412 21.063663 171.93247 -384.36327 0 1342600 -384.36364 -384.36364 -1.3345437 -1.4057624 -1.6370048 -0.96086376 -384.36364 0 1342700 -384.36364 -384.36364 -1.1452505 -1.5176849 -0.83483819 -1.0832284 -384.36364 0 1342800 -384.36364 -384.36364 -0.0066053514 -0.015014077 -0.0012446914 -0.0035572861 -384.36364 0 1342900 -384.36364 -384.36364 2.0704496e-05 1.184062e-05 2.6141129e-05 2.4131739e-05 -384.36364 0 1343000 -384.36364 -384.36364 -3.5652912e-09 -1.0464069e-08 -1.1612554e-08 1.1380749e-08 -384.36364 0 1343024 -384.36364 -384.36364 1.1927891e-08 3.4715809e-08 9.1259257e-09 -8.0580622e-09 -384.36364 0 Loop time of 0.513561 on 1 procs for 512 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.363273807 -384.363644441 -384.363644441 Force two-norm initial, final = 0.216135 4.47971e-11 Force max component initial, final = 0.207312 4.18664e-11 Final line search alpha, max atom move = 1 4.18664e-11 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44118 | 0.44118 | 0.44118 | 0.0 | 85.91 Neigh | 0.015464 | 0.015464 | 0.015464 | 0.0 | 3.01 Comm | 0.014175 | 0.014175 | 0.014175 | 0.0 | 2.76 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.10 Other | | 0.04215 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343024 -384.35466 -384.35466 33.121094 -6.5197217 12.047944 93.835058 -384.35466 0 1343100 -384.35477 -384.35477 -0.22926771 -0.33992677 -0.79287573 0.44499936 -384.35477 0 1343200 -384.35477 -384.35477 0.49060263 0.017212112 0.76739781 0.68719798 -384.35477 0 1343300 -384.35477 -384.35477 0.36811924 0.2268831 0.44508396 0.43239065 -384.35477 0 1343400 -384.35477 -384.35477 -0.0049534629 -0.015306982 -0.03423581 0.034682404 -384.35477 0 1343500 -384.35477 -384.35477 0.0014635012 0.017914056 -0.021863118 0.0083395655 -384.35477 0 1343600 -384.35477 -384.35477 1.3330386e-05 1.7658004e-05 5.2032961e-05 -2.9699807e-05 -384.35477 0 1343700 -384.35477 -384.35477 -3.2265135e-07 -6.3962494e-07 -4.2062151e-07 9.2292382e-08 -384.35477 0 1343800 -384.35477 -384.35477 -1.064918e-08 1.450396e-07 -2.0441751e-07 2.7430368e-08 -384.35477 0 1343900 -384.35477 -384.35477 8.4825055e-09 2.2730277e-08 -2.1470834e-09 4.8643229e-09 -384.35477 0 1343905 -384.35477 -384.35477 -2.4117222e-08 -4.5459265e-08 -3.0669301e-09 -2.3825472e-08 -384.35477 0 Loop time of 0.888039 on 1 procs for 881 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 = -384.354659432 -384.354772416 -384.354772416 Force two-norm initial, final = 0.117743 6.25246e-11 Force max component initial, final = 0.113157 5.48248e-11 Final line search alpha, max atom move = 1 5.48248e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77774 | 0.77774 | 0.77774 | 0.0 | 87.58 Neigh | 0.014873 | 0.014873 | 0.014873 | 0.0 | 1.67 Comm | 0.023248 | 0.023248 | 0.023248 | 0.0 | 2.62 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.09 Other | | 0.07118 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1343905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343905 -384.3534 -384.3534 5.2056838 0.62696487 1.7023208 13.287766 -384.3534 0 1344000 -384.35341 -384.35341 2.0686952 2.3345908 2.528851 1.3426438 -384.35341 0 1344100 -384.35341 -384.35341 -0.013729106 -0.011050205 -0.01352318 -0.016613934 -384.35341 0 1344200 -384.35341 -384.35341 -4.1290852e-07 5.6576159e-07 3.9781514e-06 -5.7826385e-06 -384.35341 0 1344300 -384.35341 -384.35341 -1.4875134e-07 -9.2168642e-07 3.4491257e-07 1.3051984e-07 -384.35341 0 1344379 -384.35341 -384.35341 -2.5120811e-09 1.1719998e-11 2.5459953e-09 -1.0093959e-08 -384.35341 0 Loop time of 0.478344 on 1 procs for 474 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 = -384.353403062 -384.353412096 -384.353412096 Force two-norm initial, final = 0.0179085 1.60527e-11 Force max component initial, final = 0.016025 1.21732e-11 Final line search alpha, max atom move = 1 1.21732e-11 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4118 | 0.4118 | 0.4118 | 0.0 | 86.09 Neigh | 0.005384 | 0.005384 | 0.005384 | 0.0 | 1.13 Comm | 0.021944 | 0.021944 | 0.021944 | 0.0 | 4.59 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.10 Other | | 0.03867 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1344379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344379 -384.3598 -384.3598 -23.557722 6.10693 -8.778906 -68.001189 -384.3598 0 1344400 -384.35986 -384.35986 -1.6873809 -4.203508 0.61253842 -1.4711732 -384.35986 0 1344500 -384.35987 -384.35987 -0.66558606 -2.6652141 0.5962232 0.072232741 -384.35987 0 1344600 -384.35987 -384.35987 -0.25511285 0.069308183 -0.54866558 -0.28598116 -384.35987 0 1344700 -384.35987 -384.35987 -0.06533516 0.013481795 0.014638706 -0.22412598 -384.35987 0 1344800 -384.35987 -384.35987 -0.00068334262 0.00012172565 -0.0004346762 -0.0017370773 -384.35987 0 1344900 -384.35987 -384.35987 -5.9486397e-09 -2.7882018e-10 -1.3442821e-08 -4.1242777e-09 -384.35987 0 1345000 -384.35987 -384.35987 -2.9857086e-08 -6.2267518e-08 1.0012796e-09 -2.8305019e-08 -384.35987 0 1345047 -384.35987 -384.35987 7.8604334e-10 5.0872362e-10 1.0553941e-09 7.9401234e-10 -384.35987 0 Loop time of 0.997733 on 1 procs for 668 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.359802742 -384.359867895 -384.359867895 Force two-norm initial, final = 0.0856384 4.82371e-12 Force max component initial, final = 0.0820098 1.27276e-12 Final line search alpha, max atom move = 1 1.27276e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88812 | 0.88812 | 0.88812 | 0.0 | 89.01 Neigh | 0.010375 | 0.010375 | 0.010375 | 0.0 | 1.04 Comm | 0.01786 | 0.01786 | 0.01786 | 0.0 | 1.79 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.06 Other | | 0.08061 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1345047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345047 -384.37288 -384.37288 -47.63734 16.793813 -17.63384 -142.07199 -384.37288 0 1345100 -384.37314 -384.37314 0.87133266 -0.9356733 3.1795196 0.37015167 -384.37314 0 1345200 -384.37314 -384.37314 0.16156799 0.12871385 0.14120212 0.21478798 -384.37314 0 1345300 -384.37314 -384.37314 0.070058614 0.022823177 0.025049092 0.16230357 -384.37314 0 1345400 -384.37314 -384.37314 0.036360775 -0.11421892 0.21484599 0.0084552513 -384.37314 0 1345500 -384.37314 -384.37314 -0.00094235559 -0.0043110046 -0.0022350308 0.0037189686 -384.37314 0 1345600 -384.37314 -384.37314 0.0023352677 0.0019014459 0.0028620329 0.0022423243 -384.37314 0 1345700 -384.37314 -384.37314 -4.1857532e-05 -0.00010215522 8.3739078e-05 -0.00010715645 -384.37314 0 1345800 -384.37314 -384.37314 -7.5440345e-07 -4.893438e-07 -6.1577081e-07 -1.1580957e-06 -384.37314 0 1345900 -384.37314 -384.37314 4.4650635e-08 3.4151468e-08 9.3455136e-09 9.0454923e-08 -384.37314 0 1346000 -384.37314 -384.37314 1.950411e-09 1.0265437e-09 1.2258269e-09 3.5988624e-09 -384.37314 0 1346038 -384.37314 -384.37314 4.2666496e-09 1.9177402e-09 5.0949876e-09 5.7872209e-09 -384.37314 0 Loop time of 0.942129 on 1 procs for 991 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 = -384.372875083 -384.373144959 -384.373144959 Force two-norm initial, final = 0.179012 1.26464e-11 Force max component initial, final = 0.171331 6.97932e-12 Final line search alpha, max atom move = 1 6.97932e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82103 | 0.82103 | 0.82103 | 0.0 | 87.15 Neigh | 0.015194 | 0.015194 | 0.015194 | 0.0 | 1.61 Comm | 0.025692 | 0.025692 | 0.025692 | 0.0 | 2.73 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.10 Other | | 0.07908 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1346038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346038 -384.39402 -384.39402 -76.384646 19.125832 -29.065989 -219.21378 -384.39402 0 1346100 -384.39463 -384.39463 -3.4517851 1.0472167 -7.1490941 -4.2534779 -384.39463 0 1346200 -384.39465 -384.39465 0.17880303 0.507144 -0.42654567 0.45581076 -384.39465 0 1346300 -384.39466 -384.39466 -0.050142061 0.04258809 -0.62147855 0.42846428 -384.39466 0 1346400 -384.39466 -384.39466 -0.30963223 -0.07381384 -0.43547526 -0.4196076 -384.39466 0 1346500 -384.39466 -384.39466 -0.063723391 -0.12521657 -0.053159403 -0.012794198 -384.39466 0 1346600 -384.39466 -384.39466 -0.011500396 -0.013961545 0.011082089 -0.03162173 -384.39466 0 1346700 -384.39466 -384.39466 -0.057353972 0.0017183856 -0.078917605 -0.094862698 -384.39466 0 1346800 -384.39466 -384.39466 -0.00028584412 -0.00081664514 -0.0012782808 0.0012373936 -384.39466 0 1346900 -384.39466 -384.39466 -5.4563608e-07 1.0301248e-06 9.9208709e-07 -3.6591202e-06 -384.39466 0 1347000 -384.39466 -384.39466 1.3287656e-07 6.9417124e-08 4.3920343e-08 2.8529221e-07 -384.39466 0 1347098 -384.39466 -384.39466 -4.577876e-09 -3.2855635e-09 -5.4353644e-09 -5.0127e-09 -384.39466 0 Loop time of 1.30769 on 1 procs for 1060 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.394018689 -384.394655264 -384.394655264 Force two-norm initial, final = 0.275456 1.14065e-11 Force max component initial, final = 0.264334 6.55323e-12 Final line search alpha, max atom move = 1 6.55323e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1397 | 1.1397 | 1.1397 | 0.0 | 87.15 Neigh | 0.02166 | 0.02166 | 0.02166 | 0.0 | 1.66 Comm | 0.028109 | 0.028109 | 0.028109 | 0.0 | 2.15 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.07 Other | | 0.1171 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347098 -384.4228 -384.4228 -102.13077 22.518027 -37.475413 -291.43493 -384.4228 0 1347100 -384.42287 -384.42287 -25.921307 -36.262081 -41.355351 -0.14648749 -384.42287 0 1347200 -384.42392 -384.42392 -15.6082 -25.475122 -19.811717 -1.5377619 -384.42392 0 1347300 -384.42392 -384.42392 0.62113379 -0.00025214711 0.99908907 0.86456444 -384.42392 0 1347400 -384.42392 -384.42392 0.45285766 -0.038921287 0.74483899 0.65265528 -384.42392 0 1347500 -384.42392 -384.42392 0.055727483 0.29925237 0.13570104 -0.26777096 -384.42392 0 1347600 -384.42392 -384.42392 0.0067000332 0.0043584831 0.0068503265 0.0088912901 -384.42392 0 1347700 -384.42392 -384.42392 0.00044402427 -0.0079963852 0.0056775287 0.0036509293 -384.42392 0 1347800 -384.42392 -384.42392 -0.00020483215 -0.0011146765 0.00035657402 0.00014360607 -384.42392 0 1347900 -384.42392 -384.42392 1.7679646e-09 2.1962289e-08 -4.5979376e-08 2.9320981e-08 -384.42392 0 1347923 -384.42392 -384.42392 1.0278609e-08 2.2863252e-08 2.8463028e-09 5.1262732e-09 -384.42392 0 Loop time of 0.809475 on 1 procs for 825 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.422799442 -384.423924398 -384.423924398 Force two-norm initial, final = 0.365637 3.85024e-11 Force max component initial, final = 0.351366 2.75566e-11 Final line search alpha, max atom move = 1 2.75566e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69801 | 0.69801 | 0.69801 | 0.0 | 86.23 Neigh | 0.020529 | 0.020529 | 0.020529 | 0.0 | 2.54 Comm | 0.02253 | 0.02253 | 0.02253 | 0.0 | 2.78 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.10 Other | | 0.06747 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 45 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347923 -384.45829 -384.45829 -122.88937 27.479416 -43.41364 -352.73388 -384.45829 0 1348000 -384.45995 -384.45995 -6.174716 4.0802735 4.3606706 -26.965092 -384.45995 0 1348100 -384.45997 -384.45997 1.6511602 0.19314952 1.32894 3.431391 -384.45997 0 1348200 -384.45997 -384.45997 0.16020428 0.1693286 0.29998098 0.011303278 -384.45997 0 1348300 -384.45997 -384.45997 0.098788768 0.10028899 0.14006691 0.056010409 -384.45997 0 1348400 -384.45997 -384.45997 -0.0011500096 0.0011706888 -0.0014222408 -0.0031984769 -384.45997 0 1348463 -384.45997 -384.45997 -3.4927402e-05 -7.2349115e-05 4.5169505e-05 -7.7602594e-05 -384.45997 0 Loop time of 0.762424 on 1 procs for 540 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.458287022 -384.459971546 -384.459971546 Force two-norm initial, final = 0.442512 2.5166e-07 Force max component initial, final = 0.425183 9.35504e-08 Final line search alpha, max atom move = 1 9.35504e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63704 | 0.63704 | 0.63704 | 0.0 | 83.56 Neigh | 0.02137 | 0.02137 | 0.02137 | 0.0 | 2.80 Comm | 0.027752 | 0.027752 | 0.027752 | 0.0 | 3.64 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.07 Other | | 0.07564 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348463 -384.50033 -384.50033 -142.02013 29.945639 -48.392035 -407.614 -384.50033 0 1348500 -384.50246 -384.50246 -11.033945 -23.902694 -3.1621069 -6.0370326 -384.50246 0 1348600 -384.5026 -384.5026 1.6338293 5.9390831 -1.7104178 0.67282269 -384.5026 0 1348700 -384.50261 -384.50261 2.4010326 4.0983175 3.6775688 -0.57278851 -384.50261 0 1348800 -384.50261 -384.50261 0.74325722 0.77493187 0.85115847 0.60368131 -384.50261 0 1348900 -384.50261 -384.50261 -0.14937061 -0.13170228 -0.17625025 -0.14015931 -384.50261 0 1349000 -384.50262 -384.50262 -0.030322152 0.0042249149 -0.051100276 -0.044091094 -384.50262 0 1349100 -384.50262 -384.50262 -8.9799088e-06 4.5106993e-05 -3.4755949e-05 -3.729077e-05 -384.50262 0 1349200 -384.50262 -384.50262 -1.30863e-06 -7.75758e-07 -1.6546784e-06 -1.4954536e-06 -384.50262 0 1349300 -384.50262 -384.50262 -6.3344601e-09 -9.3566206e-09 -4.461352e-09 -5.1854076e-09 -384.50262 0 1349316 -384.50262 -384.50262 -1.5607807e-09 -2.2106661e-09 -2.1940048e-09 -2.7767113e-10 -384.50262 0 Loop time of 1.19418 on 1 procs for 853 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.500329963 -384.502615015 -384.502615015 Force two-norm initial, final = 0.511104 5.56882e-12 Force max component initial, final = 0.491216 2.66292e-12 Final line search alpha, max atom move = 1 2.66292e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97137 | 0.97137 | 0.97137 | 0.0 | 81.34 Neigh | 0.078344 | 0.078344 | 0.078344 | 0.0 | 6.56 Comm | 0.031277 | 0.031277 | 0.031277 | 0.0 | 2.62 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 0.09 Other | | 0.1119 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349316 -384.54789 -384.54789 -156.29136 31.509705 -50.42292 -449.96085 -384.54789 0 1349400 -384.55069 -384.55069 -4.795875 -5.9975673 -7.4153448 -0.9747129 -384.55069 0 1349500 -384.55072 -384.55072 -0.093053497 0.49914584 -0.62006105 -0.15824528 -384.55072 0 1349600 -384.55072 -384.55072 -0.016464893 0.019490307 -0.029557368 -0.039327619 -384.55072 0 1349700 -384.55072 -384.55072 -0.00012557035 0.00015857193 5.5048686e-05 -0.00059033165 -384.55072 0 1349800 -384.55072 -384.55072 -8.2408699e-09 3.2607953e-09 -4.1102764e-08 1.3119359e-08 -384.55072 0 1349884 -384.55072 -384.55072 -1.5604415e-08 -4.8959493e-09 -1.7655635e-10 -4.174074e-08 -384.55072 0 Loop time of 0.711414 on 1 procs for 568 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 = -384.547888173 -384.550718133 -384.550718133 Force two-norm initial, final = 0.563879 5.47619e-11 Force max component initial, final = 0.542098 5.02954e-11 Final line search alpha, max atom move = 1 5.02954e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59773 | 0.59773 | 0.59773 | 0.0 | 84.02 Neigh | 0.030303 | 0.030303 | 0.030303 | 0.0 | 4.26 Comm | 0.020373 | 0.020373 | 0.020373 | 0.0 | 2.86 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.09 Other | | 0.06224 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349884 -384.59963 -384.59963 -165.49555 28.122895 -49.054945 -475.55461 -384.59963 0 1349900 -384.60234 -384.60234 -5.1498189 -8.230215 10.964624 -18.183865 -384.60234 0 1350000 -384.60284 -384.60284 -15.843564 -10.668698 -24.68627 -12.175723 -384.60284 0 1350100 -384.60285 -384.60285 -0.43051546 -0.97436069 -0.4192309 0.10204523 -384.60285 0 1350200 -384.60285 -384.60285 -0.35239104 -0.35860229 -0.75740726 0.058836418 -384.60285 0 1350300 -384.60285 -384.60285 0.034246096 0.0044744029 0.032750538 0.065513347 -384.60285 0 1350400 -384.60285 -384.60285 0.0082156994 0.052459424 -0.017952619 -0.009859707 -384.60285 0 1350500 -384.60285 -384.60285 0.0011172765 -0.0026691227 0.004045827 0.0019751252 -384.60285 0 1350600 -384.60285 -384.60285 0.0095391792 0.0087231037 0.0096116057 0.010282828 -384.60285 0 1350700 -384.60285 -384.60285 -1.0260952e-06 -9.8573296e-07 -1.2060866e-06 -8.8646604e-07 -384.60285 0 1350770 -384.60285 -384.60285 1.0495799e-08 1.4615532e-08 1.4285905e-08 2.5859601e-09 -384.60285 0 Loop time of 1.08039 on 1 procs for 886 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 = -384.599632469 -384.60284525 -384.60284525 Force two-norm initial, final = 0.595307 3.1489e-11 Force max component initial, final = 0.572762 1.75939e-11 Final line search alpha, max atom move = 1 1.75939e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91815 | 0.91815 | 0.91815 | 0.0 | 84.98 Neigh | 0.03356 | 0.03356 | 0.03356 | 0.0 | 3.11 Comm | 0.031063 | 0.031063 | 0.031063 | 0.0 | 2.88 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.10 Other | | 0.09634 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350770 -384.65333 -384.65333 -167.39257 19.462856 -43.083181 -478.5574 -384.65333 0 1350800 -384.65636 -384.65636 -10.805047 -8.5463727 3.2455569 -27.114326 -384.65636 0 1350900 -384.65662 -384.65662 4.1468407 3.6834066 2.8405248 5.9165906 -384.65662 0 1351000 -384.65663 -384.65663 0.069121231 0.68091665 -1.4827893 1.0092364 -384.65663 0 1351100 -384.65663 -384.65663 0.21722219 0.29614253 0.17373068 0.18179336 -384.65663 0 1351200 -384.65663 -384.65663 -0.0024710786 0.027911327 -0.062899666 0.027575103 -384.65663 0 1351212 -384.65663 -384.65663 0.015113275 -0.0012106691 0.06363327 -0.017082776 -384.65663 0 Loop time of 0.588978 on 1 procs for 442 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.653328336 -384.656631301 -384.656631301 Force two-norm initial, final = 0.59817 8.38375e-05 Force max component initial, final = 0.576204 7.65968e-05 Final line search alpha, max atom move = 1 7.65968e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45516 | 0.45516 | 0.45516 | 0.0 | 77.28 Neigh | 0.064834 | 0.064834 | 0.064834 | 0.0 | 11.01 Comm | 0.01924 | 0.01924 | 0.01924 | 0.0 | 3.27 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.09 Other | | 0.04912 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 118 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351212 -384.70546 -384.70546 -158.63944 7.6334386 -30.970705 -452.58106 -384.70546 0 1351300 -384.70841 -384.70841 2.1138141 -9.6507341 0.085471684 15.906705 -384.70841 0 1351400 -384.70845 -384.70845 0.14453287 -0.12890709 0.28752037 0.27498534 -384.70845 0 1351500 -384.70845 -384.70845 -0.034332529 -0.070127815 -0.034184396 0.0013146235 -384.70845 0 1351600 -384.70845 -384.70845 -0.00015599806 0.00010326479 0.00047904103 -0.0010503 -384.70845 0 1351700 -384.70845 -384.70845 -0.00017025164 -0.00017240865 -0.00025025286 -8.8093401e-05 -384.70845 0 1351800 -384.70845 -384.70845 -2.2772019e-07 -2.4920335e-06 -5.9522728e-06 7.7611458e-06 -384.70845 0 1351900 -384.70845 -384.70845 -2.1092334e-06 -2.1959441e-06 -1.9220733e-06 -2.2096827e-06 -384.70845 0 1352000 -384.70845 -384.70845 5.7651811e-08 1.158135e-07 7.7649779e-08 -2.0507843e-08 -384.70845 0 1352056 -384.70845 -384.70845 -5.4041085e-09 -8.2702557e-09 6.3111438e-10 -8.5731841e-09 -384.70845 0 Loop time of 1.07515 on 1 procs for 844 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.705458866 -384.708451336 -384.708451336 Force two-norm initial, final = 0.564782 1.4782e-11 Force max component initial, final = 0.544767 1.03216e-11 Final line search alpha, max atom move = 1 1.03216e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89623 | 0.89623 | 0.89623 | 0.0 | 83.36 Neigh | 0.052249 | 0.052249 | 0.052249 | 0.0 | 4.86 Comm | 0.030422 | 0.030422 | 0.030422 | 0.0 | 2.83 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.09 Other | | 0.09511 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352056 -384.75215 -384.75215 -139.74493 -11.102363 -12.620542 -395.51187 -384.75215 0 1352100 -384.75437 -384.75437 -11.716232 12.175684 -14.792702 -32.531679 -384.75437 0 1352200 -384.75444 -384.75444 -1.5331691 -11.365025 4.2695387 2.4959788 -384.75444 0 1352300 -384.75444 -384.75444 -0.030900151 0.86862958 -0.36069485 -0.60063519 -384.75444 0 1352400 -384.75444 -384.75444 0.054877963 0.080222897 0.051780877 0.032630113 -384.75444 0 1352500 -384.75444 -384.75444 0.001704628 0.0028902609 -0.0021419942 0.0043656172 -384.75444 0 1352600 -384.75444 -384.75444 5.6342974e-08 8.3992137e-06 -2.3689661e-06 -5.8612186e-06 -384.75444 0 1352700 -384.75444 -384.75444 5.7760908e-07 4.6242145e-07 4.9472921e-07 7.7567658e-07 -384.75444 0 1352800 -384.75444 -384.75444 1.0923318e-08 1.2056201e-08 1.1872302e-08 8.8414502e-09 -384.75444 0 1352839 -384.75444 -384.75444 -9.1232726e-10 2.9569316e-09 -7.5974105e-09 1.9034971e-09 -384.75444 0 Loop time of 0.764359 on 1 procs for 783 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.752149242 -384.754444312 -384.754444312 Force two-norm initial, final = 0.493043 1.08415e-11 Force max component initial, final = 0.475946 9.1402e-12 Final line search alpha, max atom move = 1 9.1402e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65386 | 0.65386 | 0.65386 | 0.0 | 85.54 Neigh | 0.022347 | 0.022347 | 0.022347 | 0.0 | 2.92 Comm | 0.022224 | 0.022224 | 0.022224 | 0.0 | 2.91 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.10 Other | | 0.06502 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352839 -384.78809 -384.78809 -105.84743 -28.548617 11.772459 -300.76613 -384.78809 0 1352861 -384.78978 -384.78978 -2.8614715 -8.2215415 -9.5763854 9.2135124 -384.78978 0 Loop time of 0.0489969 on 1 procs for 22 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 = -384.788093833 -384.789775923 -384.789775923 Force two-norm initial, final = 0.376837 0.0232336 Force max component initial, final = 0.361851 0.0115185 Final line search alpha, max atom move = 1.52588e-05 1.75758e-07 Iterations, force evaluations = 22 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031656 | 0.031656 | 0.031656 | 0.0 | 64.61 Neigh | 0.012428 | 0.012428 | 0.012428 | 0.0 | 25.36 Comm | 0.0018961 | 0.0018961 | 0.0018961 | 0.0 | 3.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.05 Other | | 0.002992 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 28 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 : 1352861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352861 -384.81027 -384.81027 -67.505061 -62.112527 29.848845 -170.2515 -384.81027 0 1352900 -384.81102 -384.81102 -4.9415718 -14.405951 -7.089349 6.6705849 -384.81102 0 1353000 -384.81122 -384.81122 1.0476222 -2.4152824 6.9713866 -1.4132375 -384.81122 0 1353100 -384.81123 -384.81123 -0.041038358 1.284674 0.52198303 -1.9297721 -384.81123 0 1353200 -384.81123 -384.81123 -0.21930695 -0.27938057 -0.11438144 -0.26415883 -384.81123 0 1353300 -384.81123 -384.81123 -0.0026394213 0.017480371 -0.016901795 -0.0084968402 -384.81123 0 1353400 -384.81123 -384.81123 -1.0480808e-05 -1.4380534e-05 -7.4790183e-06 -9.5828701e-06 -384.81123 0 1353500 -384.81123 -384.81123 -2.0054678e-07 -4.296915e-07 -3.1745703e-08 -1.4020314e-07 -384.81123 0 1353571 -384.81123 -384.81123 -7.8568597e-09 -1.2800159e-08 -1.5889475e-08 5.1190553e-09 -384.81123 0 Loop time of 0.743149 on 1 procs for 710 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.810269897 -384.811226615 -384.811226615 Force two-norm initial, final = 0.229774 2.53361e-11 Force max component initial, final = 0.204797 1.911e-11 Final line search alpha, max atom move = 1 1.911e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61671 | 0.61671 | 0.61671 | 0.0 | 82.99 Neigh | 0.034199 | 0.034199 | 0.034199 | 0.0 | 4.60 Comm | 0.021314 | 0.021314 | 0.021314 | 0.0 | 2.87 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.09 Other | | 0.07012 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353571 -384.81716 -384.81716 -19.913412 -78.419895 68.476573 -49.796913 -384.81716 0 1353600 -384.81722 -384.81722 -1.0011376 -5.099779 1.9904336 0.10593267 -384.81722 0 1353700 -384.81722 -384.81722 -0.89531316 -1.5029063 -0.75913149 -0.42390168 -384.81722 0 1353800 -384.81722 -384.81722 -0.017257501 -0.037112731 -0.076502804 0.061843032 -384.81722 0 1353900 -384.81722 -384.81722 -0.21007178 -0.21576658 -0.21162015 -0.20282861 -384.81722 0 1354000 -384.81722 -384.81722 -0.0069785259 -0.0074104809 -0.025410137 0.01188504 -384.81722 0 1354100 -384.81722 -384.81722 -0.00051050154 -0.00092812406 -0.00050290391 -0.00010047665 -384.81722 0 1354200 -384.81722 -384.81722 7.0248017e-05 4.3140197e-05 8.1202884e-05 8.6400969e-05 -384.81722 0 1354300 -384.81722 -384.81722 -6.626205e-09 9.0671208e-09 3.9386097e-08 -6.8331833e-08 -384.81722 0 1354382 -384.81722 -384.81722 -3.4755479e-09 -7.667349e-09 -1.5507428e-08 1.2748133e-08 -384.81722 0 Loop time of 0.94982 on 1 procs for 811 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.817157343 -384.817223033 -384.817223033 Force two-norm initial, final = 0.140268 5.00362e-11 Force max component initial, final = 0.0943223 1.86488e-11 Final line search alpha, max atom move = 1 1.86488e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84962 | 0.84962 | 0.84962 | 0.0 | 89.45 Neigh | 0.0071197 | 0.0071197 | 0.0071197 | 0.0 | 0.75 Comm | 0.021946 | 0.021946 | 0.021946 | 0.0 | 2.31 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.09 Other | | 0.07013 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354382 -384.8085 -384.8085 24.665951 -98.75721 93.907998 78.847064 -384.8085 0 1354400 -384.80862 -384.80862 -10.134964 -20.427747 15.160771 -25.137918 -384.80862 0 1354500 -384.80864 -384.80864 0.15541159 0.18756969 0.14475616 0.13390893 -384.80864 0 1354600 -384.80864 -384.80864 0.17756158 -0.010704099 0.34099771 0.20239115 -384.80864 0 1354663 -384.80864 -384.80864 -0.0068359407 0.0089511898 -0.0090563898 -0.020402622 -384.80864 0 Loop time of 0.3458 on 1 procs for 281 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.808504097 -384.808635719 -384.808635719 Force two-norm initial, final = 0.191574 3.12591e-05 Force max component initial, final = 0.11878 2.4538e-05 Final line search alpha, max atom move = 1 2.4538e-05 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2983 | 0.2983 | 0.2983 | 0.0 | 86.26 Neigh | 0.013367 | 0.013367 | 0.013367 | 0.0 | 3.87 Comm | 0.0085306 | 0.0085306 | 0.0085306 | 0.0 | 2.47 Output | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.02 Modify | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.08 Other | | 0.02526 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1354663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354663 -384.78704 -384.78704 65.04928 -104.35995 109.69236 189.81543 -384.78704 0 1354700 -384.78755 -384.78755 24.867112 8.683857 -2.1630109 68.080489 -384.78755 0 1354800 -384.78757 -384.78757 -0.027868208 0.26895681 -0.41349777 0.060936333 -384.78757 0 1354900 -384.78757 -384.78757 -0.063925654 -0.02887733 -0.13259734 -0.030302298 -384.78757 0 1355000 -384.78757 -384.78757 -0.0075844663 -0.011618304 -0.0079571177 -0.0031779769 -384.78757 0 1355100 -384.78757 -384.78757 -6.4341228e-07 1.8456254e-05 2.8626112e-05 -4.9012604e-05 -384.78757 0 1355200 -384.78757 -384.78757 -1.7474728e-08 -1.6533284e-08 -1.7626037e-08 -1.8264864e-08 -384.78757 0 1355219 -384.78757 -384.78757 5.8788691e-09 5.4663338e-09 6.1317126e-09 6.0385608e-09 -384.78757 0 Loop time of 0.56122 on 1 procs for 556 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 = -384.787040273 -384.787574476 -384.787574476 Force two-norm initial, final = 0.29871 1.30556e-11 Force max component initial, final = 0.228309 7.37466e-12 Final line search alpha, max atom move = 1 7.37466e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47884 | 0.47884 | 0.47884 | 0.0 | 85.32 Neigh | 0.018722 | 0.018722 | 0.018722 | 0.0 | 3.34 Comm | 0.015826 | 0.015826 | 0.015826 | 0.0 | 2.82 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.09 Other | | 0.04719 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1355219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355219 -384.75759 -384.75759 92.050367 -106.47916 118.99074 263.63951 -384.75759 0 1355300 -384.75853 -384.75853 0.94785419 5.9744585 -5.0867423 1.9558464 -384.75853 0 1355400 -384.75856 -384.75856 -0.030859041 -0.52583234 0.17053451 0.26272071 -384.75856 0 1355500 -384.75856 -384.75856 -0.0024905549 -0.017320207 -0.01568268 0.025531222 -384.75856 0 1355600 -384.75856 -384.75856 -3.2741332e-07 2.8389961e-06 1.4958139e-07 -3.9708175e-06 -384.75856 0 1355638 -384.75856 -384.75856 -9.0734132e-07 -8.9707893e-07 -8.7267095e-07 -9.5227408e-07 -384.75856 0 Loop time of 0.413528 on 1 procs for 419 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.757587314 -384.758559293 -384.758559293 Force two-norm initial, final = 0.380663 1.89399e-09 Force max component initial, final = 0.317133 1.14534e-09 Final line search alpha, max atom move = 1 1.14534e-09 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34677 | 0.34677 | 0.34677 | 0.0 | 83.86 Neigh | 0.020671 | 0.020671 | 0.020671 | 0.0 | 5.00 Comm | 0.012063 | 0.012063 | 0.012063 | 0.0 | 2.92 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.09 Other | | 0.03355 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355638 -384.78601 -384.78601 -87.183673 -30.015771 11.06919 -242.60444 -384.78601 0 1355700 -384.78684 -384.78684 4.4542744 6.3570178 -4.6881311 11.693937 -384.78684 0 1355800 -384.78686 -384.78686 0.28860797 0.37331438 0.18102775 0.31148178 -384.78686 0 1355900 -384.78686 -384.78686 -0.10935097 0.076317609 -0.23355145 -0.17081907 -384.78686 0 1356000 -384.78686 -384.78686 0.029755199 -0.021755036 0.061626682 0.04939395 -384.78686 0 1356100 -384.78686 -384.78686 -0.0011075902 -0.00072364311 -0.0010602539 -0.0015388736 -384.78686 0 1356200 -384.78686 -384.78686 -1.2458591e-05 -1.6659258e-05 -4.4791195e-05 2.4074681e-05 -384.78686 0 1356286 -384.78686 -384.78686 -4.7195545e-07 5.9907963e-06 -2.7209605e-06 -4.6857022e-06 -384.78686 0 Loop time of 0.668076 on 1 procs for 648 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 = -384.786009273 -384.786859537 -384.786859537 Force two-norm initial, final = 0.304704 9.92503e-09 Force max component initial, final = 0.291869 7.20627e-09 Final line search alpha, max atom move = 1 7.20627e-09 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55813 | 0.55813 | 0.55813 | 0.0 | 83.54 Neigh | 0.035985 | 0.035985 | 0.035985 | 0.0 | 5.39 Comm | 0.018855 | 0.018855 | 0.018855 | 0.0 | 2.82 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.10 Other | | 0.05435 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356286 -384.756 -384.756 95.618843 -111.69162 127.87457 270.67358 -384.756 0 1356300 -384.75688 -384.75688 15.133708 17.919876 -0.41418981 27.895437 -384.75688 0 1356400 -384.75701 -384.75701 4.704582 15.160308 -1.715037 0.6684746 -384.75701 0 1356500 -384.75702 -384.75702 0.10330596 0.298436 0.22856936 -0.21708749 -384.75702 0 1356600 -384.75702 -384.75702 0.073066936 0.010540266 0.24880919 -0.040148647 -384.75702 0 1356700 -384.75702 -384.75702 0.0056149032 0.014183712 0.02335738 -0.020696383 -384.75702 0 1356800 -384.75702 -384.75702 1.4965091e-07 -7.1514934e-07 4.3260566e-06 -3.1619546e-06 -384.75702 0 1356881 -384.75702 -384.75702 -7.1646743e-09 -4.1505236e-09 -8.056819e-09 -9.2866804e-09 -384.75702 0 Loop time of 0.67313 on 1 procs for 595 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.756000344 -384.757018152 -384.757018152 Force two-norm initial, final = 0.394386 4.94243e-11 Force max component initial, final = 0.325595 1.2771e-11 Final line search alpha, max atom move = 1 1.2771e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54882 | 0.54882 | 0.54882 | 0.0 | 81.53 Neigh | 0.042077 | 0.042077 | 0.042077 | 0.0 | 6.25 Comm | 0.016815 | 0.016815 | 0.016815 | 0.0 | 2.50 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.08 Other | | 0.06477 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356881 -384.72548 -384.72548 99.02213 -101.33069 118.0275 280.36958 -384.72548 0 1356900 -384.72644 -384.72644 0.71102244 21.634752 0.24906265 -19.750747 -384.72644 0 1357000 -384.72655 -384.72655 3.5301754 10.326731 -0.078676741 0.34247221 -384.72655 0 1357100 -384.72656 -384.72656 -0.93873938 0.67967071 0.052494731 -3.5483836 -384.72656 0 1357200 -384.72656 -384.72656 -0.20769964 -0.0018656741 -0.25690053 -0.36433271 -384.72656 0 1357300 -384.72656 -384.72656 0.0052502903 0.0055308829 0.005146987 0.005073001 -384.72656 0 1357400 -384.72656 -384.72656 0.0012641162 0.0014633046 0.0011911262 0.0011379178 -384.72656 0 1357500 -384.72656 -384.72656 3.8494349e-05 4.9155851e-05 3.9964626e-05 2.6362569e-05 -384.72656 0 1357600 -384.72656 -384.72656 -2.6491548e-07 -1.2521228e-06 1.9635551e-07 2.6102082e-07 -384.72656 0 1357623 -384.72656 -384.72656 7.5315114e-08 5.7942963e-08 9.3903515e-08 7.4098863e-08 -384.72656 0 Loop time of 0.802361 on 1 procs for 742 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.725479893 -384.726555364 -384.726555364 Force two-norm initial, final = 0.396423 2.05544e-10 Force max component initial, final = 0.337305 1.12977e-10 Final line search alpha, max atom move = 1 1.12977e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67223 | 0.67223 | 0.67223 | 0.0 | 83.78 Neigh | 0.026135 | 0.026135 | 0.026135 | 0.0 | 3.26 Comm | 0.021616 | 0.021616 | 0.021616 | 0.0 | 2.69 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.09 Other | | 0.08148 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357623 -384.69721 -384.69721 93.624289 -85.866093 103.02476 263.7142 -384.69721 0 1357700 -384.69814 -384.69814 -0.48143505 0.12996678 -1.353258 -0.22101391 -384.69814 0 1357800 -384.69815 -384.69815 0.01544498 0.10061208 0.15084976 -0.2051269 -384.69815 0 1357900 -384.69815 -384.69815 -0.0059243675 0.0010431882 -0.0007910234 -0.018025267 -384.69815 0 1358000 -384.69815 -384.69815 -0.0001145964 -0.0013006603 0.00082449065 0.00013238042 -384.69815 0 1358100 -384.69815 -384.69815 2.1209452e-08 -2.1385027e-07 1.6529734e-07 1.1218129e-07 -384.69815 0 1358200 -384.69815 -384.69815 -3.5455903e-08 -4.5400801e-08 -1.8638783e-08 -4.2328124e-08 -384.69815 0 1358207 -384.69815 -384.69815 5.6003689e-09 8.3513441e-09 -6.812122e-10 9.1309749e-09 -384.69815 0 Loop time of 0.729189 on 1 procs for 584 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.697212507 -384.698151567 -384.698151567 Force two-norm initial, final = 0.366082 1.54848e-11 Force max component initial, final = 0.317314 1.09856e-11 Final line search alpha, max atom move = 1 1.09856e-11 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6032 | 0.6032 | 0.6032 | 0.0 | 82.72 Neigh | 0.041482 | 0.041482 | 0.041482 | 0.0 | 5.69 Comm | 0.017251 | 0.017251 | 0.017251 | 0.0 | 2.37 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.08 Other | | 0.06655 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358207 -384.67332 -384.67332 80.406143 -68.060356 83.81591 225.46287 -384.67332 0 1358300 -384.674 -384.674 -1.9948215 -3.1265341 -4.1815018 1.3235714 -384.674 0 1358400 -384.67401 -384.67401 0.5318395 0.50619894 -0.29665659 1.3859762 -384.67401 0 1358500 -384.67401 -384.67401 0.11690482 0.14631084 0.10824333 0.096160293 -384.67401 0 1358600 -384.67401 -384.67401 -0.72029077 -1.0436227 -0.71703935 -0.4002103 -384.67401 0 1358700 -384.67401 -384.67401 0.005094182 0.0060477501 0.0060021968 0.003232599 -384.67401 0 1358800 -384.67401 -384.67401 -0.00038361156 -0.00059968512 -0.00054956605 -1.5835205e-06 -384.67401 0 1358887 -384.67401 -384.67401 0.0001116457 0.00010904432 0.00011411434 0.00011177845 -384.67401 0 Loop time of 0.712051 on 1 procs for 680 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.673324321 -384.674007389 -384.674007389 Force two-norm initial, final = 0.309463 2.70343e-07 Force max component initial, final = 0.271327 1.37337e-07 Final line search alpha, max atom move = 1 1.37337e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60953 | 0.60953 | 0.60953 | 0.0 | 85.60 Neigh | 0.02442 | 0.02442 | 0.02442 | 0.0 | 3.43 Comm | 0.019006 | 0.019006 | 0.019006 | 0.0 | 2.67 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.08 Other | | 0.05838 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358887 -384.65487 -384.65487 63.057618 -47.755766 62.545805 174.38282 -384.65487 0 1358900 -384.65521 -384.65521 -6.7228897 -4.5203611 -11.154001 -4.4943074 -384.65521 0 1359000 -384.65527 -384.65527 -0.1456197 0.64588602 -0.45291168 -0.62983343 -384.65527 0 1359100 -384.65527 -384.65527 0.020827969 -0.16675264 0.019295936 0.20994061 -384.65527 0 1359200 -384.65527 -384.65527 0.00023783897 0.0018874196 0.011534047 -0.01270795 -384.65527 0 1359300 -384.65527 -384.65527 3.0159594e-06 1.3352346e-05 -7.7894942e-06 3.4850262e-06 -384.65527 0 1359400 -384.65527 -384.65527 -1.9466892e-07 -2.1775287e-07 -1.387464e-07 -2.2750749e-07 -384.65527 0 1359441 -384.65527 -384.65527 -2.1798663e-08 -2.3603672e-08 -1.6932713e-08 -2.4859603e-08 -384.65527 0 Loop time of 0.602158 on 1 procs for 554 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.654869129 -384.65527409 -384.65527409 Force two-norm initial, final = 0.236855 5.03294e-11 Force max component initial, final = 0.209882 2.99183e-11 Final line search alpha, max atom move = 1 2.99183e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52692 | 0.52692 | 0.52692 | 0.0 | 87.51 Neigh | 0.014693 | 0.014693 | 0.014693 | 0.0 | 2.44 Comm | 0.015094 | 0.015094 | 0.015094 | 0.0 | 2.51 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.08 Other | | 0.04483 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 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 : 1359441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359441 -384.6429 -384.6429 41.42245 -27.629935 40.008026 111.88926 -384.6429 0 1359500 -384.64307 -384.64307 1.2252926 2.5024529 7.7750022 -6.6015772 -384.64307 0 1359600 -384.64307 -384.64307 -0.23596501 -0.52276714 -0.094499882 -0.090627993 -384.64307 0 1359700 -384.64307 -384.64307 -0.021775914 -0.010949779 0.0063707907 -0.060748754 -384.64307 0 1359800 -384.64307 -384.64307 0.0060631146 -0.13148949 0.13006098 0.019617853 -384.64307 0 1359900 -384.64307 -384.64307 3.8705617e-05 -6.8399337e-05 0.00016512991 1.9386279e-05 -384.64307 0 1360000 -384.64307 -384.64307 1.3410627e-06 1.7218254e-06 7.5718674e-07 1.544176e-06 -384.64307 0 1360093 -384.64307 -384.64307 -1.7625866e-09 8.5293126e-10 -7.8480004e-10 -5.355891e-09 -384.64307 0 Loop time of 0.660278 on 1 procs for 652 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.64290274 -384.643073058 -384.643073058 Force two-norm initial, final = 0.151135 9.37549e-12 Force max component initial, final = 0.13468 6.44659e-12 Final line search alpha, max atom move = 1 6.44659e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57735 | 0.57735 | 0.57735 | 0.0 | 87.44 Neigh | 0.011611 | 0.011611 | 0.011611 | 0.0 | 1.76 Comm | 0.01761 | 0.01761 | 0.01761 | 0.0 | 2.67 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.10 Other | | 0.05297 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1360093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360093 -384.6384 -384.6384 15.834818 -10.337624 15.627008 42.21507 -384.6384 0 1360100 -384.63842 -384.63842 -2.3079665 -0.38914509 -6.3534676 -0.18128666 -384.63842 0 1360200 -384.63843 -384.63843 -0.18693498 -0.096977927 -0.23514486 -0.22868214 -384.63843 0 1360300 -384.63843 -384.63843 -0.26613219 -0.31256378 -0.4525557 -0.033277084 -384.63843 0 1360400 -384.63843 -384.63843 -0.033244302 0.0017311904 -0.064794896 -0.036669201 -384.63843 0 1360500 -384.63843 -384.63843 0.00063880632 -3.1968767e-05 0.0012598477 0.00068854001 -384.63843 0 1360600 -384.63843 -384.63843 -3.2122049e-07 -3.1945907e-07 -3.5449182e-07 -2.8971059e-07 -384.63843 0 1360700 -384.63843 -384.63843 -1.6359067e-09 1.2669572e-08 -1.7472107e-09 -1.5830081e-08 -384.63843 0 1360720 -384.63843 -384.63843 3.3030109e-09 -2.9806908e-09 3.353667e-09 9.5360566e-09 -384.63843 0 Loop time of 0.69093 on 1 procs for 627 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.638401377 -384.63843092 -384.63843092 Force two-norm initial, final = 0.0575725 1.29456e-11 Force max component initial, final = 0.0508174 1.14791e-11 Final line search alpha, max atom move = 1 1.14791e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61207 | 0.61207 | 0.61207 | 0.0 | 88.59 Neigh | 0.0062616 | 0.0062616 | 0.0062616 | 0.0 | 0.91 Comm | 0.016399 | 0.016399 | 0.016399 | 0.0 | 2.37 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.08 Other | | 0.05552 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360720 -384.64126 -384.64126 -9.2216494 7.2418452 -8.6238901 -26.282903 -384.64126 0 1360800 -384.64145 -384.64145 2.3722003 1.7583667 3.3435329 2.0147012 -384.64145 0 1360900 -384.64145 -384.64145 0.16200539 -0.06447882 0.38464153 0.16585346 -384.64145 0 1361000 -384.64145 -384.64145 -0.17134833 -0.28412083 -0.36899257 0.1390684 -384.64145 0 1361100 -384.64145 -384.64145 0.0030549423 0.02577143 -0.017015609 0.00040900524 -384.64145 0 1361200 -384.64145 -384.64145 -3.0833977e-08 6.5867894e-06 -1.4093898e-06 -5.2699016e-06 -384.64145 0 1361228 -384.64145 -384.64145 2.6698804e-07 1.4972702e-07 3.8272171e-07 2.685154e-07 -384.64145 0 Loop time of 0.484116 on 1 procs for 508 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 = -384.641263535 -384.641448504 -384.641448504 Force two-norm initial, final = 0.0358727 6.0296e-10 Force max component initial, final = 0.0316395 4.60717e-10 Final line search alpha, max atom move = 1 4.60717e-10 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42707 | 0.42707 | 0.42707 | 0.0 | 88.22 Neigh | 0.0015659 | 0.0015659 | 0.0015659 | 0.0 | 0.32 Comm | 0.015695 | 0.015695 | 0.015695 | 0.0 | 3.24 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.09 Other | | 0.03925 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361228 -384.65159 -384.65159 -33.655101 24.237215 -32.501549 -92.700969 -384.65159 0 1361300 -384.65171 -384.65171 1.373838 1.7934729 1.0307175 1.2973236 -384.65171 0 1361400 -384.65172 -384.65172 -0.078967298 0.097731483 -0.19018466 -0.14444872 -384.65172 0 1361500 -384.65172 -384.65172 0.0070889637 0.0734025 -0.036866728 -0.015268881 -384.65172 0 1361600 -384.65172 -384.65172 -0.005125801 -0.0022283017 -0.0082204122 -0.004928689 -384.65172 0 1361700 -384.65172 -384.65172 1.581571e-07 6.0259089e-07 -7.3375989e-07 6.056403e-07 -384.65172 0 1361800 -384.65172 -384.65172 -8.1582434e-10 -1.4022853e-09 1.6692505e-09 -2.7144382e-09 -384.65172 0 1361827 -384.65172 -384.65172 3.7446378e-09 2.7461197e-09 4.2118676e-09 4.2759262e-09 -384.65172 0 Loop time of 0.64762 on 1 procs for 599 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.651594671 -384.651716069 -384.651716069 Force two-norm initial, final = 0.125366 8.2957e-12 Force max component initial, final = 0.111592 5.14748e-12 Final line search alpha, max atom move = 1 5.14748e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55175 | 0.55175 | 0.55175 | 0.0 | 85.20 Neigh | 0.016634 | 0.016634 | 0.016634 | 0.0 | 2.57 Comm | 0.016543 | 0.016543 | 0.016543 | 0.0 | 2.55 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.09 Other | | 0.062 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361827 -384.6683 -384.6683 -54.679111 43.076477 -53.911829 -153.20198 -384.6683 0 1361900 -384.66863 -384.66863 3.6616327 0.60717075 -2.0914302 12.469158 -384.66863 0 1362000 -384.66863 -384.66863 0.46576468 1.1056827 0.5021487 -0.2105373 -384.66863 0 1362100 -384.66863 -384.66863 0.76086209 0.68713391 -0.42056493 2.0160173 -384.66863 0 1362200 -384.66863 -384.66863 -0.40657502 -0.29434706 -0.69622815 -0.22914985 -384.66863 0 1362300 -384.66863 -384.66863 -0.54962749 -0.87983648 -0.48449217 -0.28455381 -384.66863 0 1362400 -384.66863 -384.66863 -0.0050889343 -0.11525124 0.11241991 -0.012435478 -384.66863 0 1362500 -384.66863 -384.66863 0.0080978819 -0.096994627 0.022862682 0.098425591 -384.66863 0 1362600 -384.66863 -384.66863 -0.0088650933 -0.012233693 5.3834053e-05 -0.014415421 -384.66863 0 1362700 -384.66863 -384.66863 2.926668e-05 -0.00042861395 -0.00018821842 0.0007046324 -384.66863 0 1362800 -384.66863 -384.66863 1.4567699e-05 1.3583197e-05 2.4668983e-05 5.4509185e-06 -384.66863 0 1362900 -384.66863 -384.66863 -1.3777936e-09 -9.9392536e-08 3.4929533e-08 6.0329622e-08 -384.66863 0 1362959 -384.66863 -384.66863 6.5883769e-09 7.4374112e-09 8.7351923e-09 3.5925272e-09 -384.66863 0 Loop time of 1.16915 on 1 procs for 1132 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.668302061 -384.668630816 -384.668630816 Force two-norm initial, final = 0.208036 2.15785e-11 Force max component initial, final = 0.184412 1.05141e-11 Final line search alpha, max atom move = 1 1.05141e-11 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99939 | 0.99939 | 0.99939 | 0.0 | 85.48 Neigh | 0.017478 | 0.017478 | 0.017478 | 0.0 | 1.49 Comm | 0.037545 | 0.037545 | 0.037545 | 0.0 | 3.21 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.09 Other | | 0.1135 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362959 -384.69095 -384.69095 -73.042005 60.267746 -74.400631 -204.99313 -384.69095 0 1363000 -384.69152 -384.69152 8.9223613 22.232781 -14.284945 18.819248 -384.69152 0 1363100 -384.69155 -384.69155 -0.18309166 -0.75034057 -0.49705676 0.69812235 -384.69155 0 1363200 -384.69155 -384.69155 0.042817878 -0.030441413 -0.168337 0.32723205 -384.69155 0 1363300 -384.69155 -384.69155 0.054980355 0.043188848 0.055821782 0.065930435 -384.69155 0 1363400 -384.69155 -384.69155 -0.0035503633 0.0087293428 -0.048476778 0.029096345 -384.69155 0 1363500 -384.69155 -384.69155 1.2713917e-06 4.9689895e-05 -4.0322274e-05 -5.5534455e-06 -384.69155 0 1363600 -384.69155 -384.69155 -2.5631606e-08 -3.390002e-07 -3.8211766e-07 6.4422305e-07 -384.69155 0 1363617 -384.69155 -384.69155 1.0153781e-08 5.9324082e-08 -8.3625791e-09 -2.0500161e-08 -384.69155 0 Loop time of 0.794954 on 1 procs for 658 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.690952133 -384.691546488 -384.691546488 Force two-norm initial, final = 0.280037 1.3738e-10 Force max component initial, final = 0.246732 7.13844e-11 Final line search alpha, max atom move = 1 7.13844e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6889 | 0.6889 | 0.6889 | 0.0 | 86.66 Neigh | 0.023879 | 0.023879 | 0.023879 | 0.0 | 3.00 Comm | 0.018879 | 0.018879 | 0.018879 | 0.0 | 2.37 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.08 Other | | 0.06254 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363617 -384.71796 -384.71796 -85.23279 78.420549 -92.604037 -241.51488 -384.71796 0 1363700 -384.71879 -384.71879 2.627171 -8.6611265 0.61729235 15.925347 -384.71879 0 1363800 -384.71881 -384.71881 0.12048309 -0.19871988 0.89320447 -0.33303532 -384.71881 0 1363900 -384.71881 -384.71881 -0.65897716 -0.31502226 -0.91273526 -0.74917397 -384.71881 0 1364000 -384.71881 -384.71881 0.054730715 0.060614999 0.048214878 0.05536227 -384.71881 0 1364100 -384.71881 -384.71881 0.0072323756 -0.030671808 0.029248575 0.02312036 -384.71881 0 1364184 -384.71881 -384.71881 0.0065340893 0.0097479471 0.0042036828 0.0056506378 -384.71881 0 Loop time of 0.750794 on 1 procs for 567 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.7179632 -384.718807442 -384.718807442 Force two-norm initial, final = 0.33445 1.54238e-05 Force max component initial, final = 0.290655 1.17275e-05 Final line search alpha, max atom move = 1 1.17275e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61851 | 0.61851 | 0.61851 | 0.0 | 82.38 Neigh | 0.038803 | 0.038803 | 0.038803 | 0.0 | 5.17 Comm | 0.016921 | 0.016921 | 0.016921 | 0.0 | 2.25 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.08 Other | | 0.07591 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 55 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364184 -384.74776 -384.74776 -92.15759 92.749929 -107.32668 -261.89602 -384.74776 0 1364200 -384.74861 -384.74861 13.40376 1.9262883 46.499327 -8.214336 -384.74861 0 1364300 -384.74911 -384.74911 1.2901366 2.2544349 6.4198968 -4.803922 -384.74911 0 1364400 -384.74911 -384.74911 -0.30010619 -0.17993315 -0.3252407 -0.39514472 -384.74911 0 1364500 -384.74911 -384.74911 0.2009966 0.20576481 0.2064488 0.1907762 -384.74911 0 1364600 -384.74911 -384.74911 -0.041330086 -0.043316955 -0.04169099 -0.038982313 -384.74911 0 1364700 -384.74911 -384.74911 0.00015086933 -0.00053420013 4.2981337e-05 0.00094382679 -384.74911 0 1364800 -384.74911 -384.74911 2.8667428e-07 -0.00012393562 0.0001585982 -3.3802561e-05 -384.74911 0 1364900 -384.74911 -384.74911 3.8765887e-06 -5.5837306e-06 -1.8136786e-05 3.5350283e-05 -384.74911 0 1365000 -384.74911 -384.74911 -2.9538873e-08 6.311533e-10 -5.5720062e-08 -3.352771e-08 -384.74911 0 1365067 -384.74911 -384.74911 -3.7442712e-09 -4.0707664e-09 -3.3684202e-09 -3.793627e-09 -384.74911 0 Loop time of 1.17928 on 1 procs for 883 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.747760583 -384.749111976 -384.749111976 Force two-norm initial, final = 0.368302 8.08578e-12 Force max component initial, final = 0.31514 4.89648e-12 Final line search alpha, max atom move = 1 4.89648e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9799 | 0.9799 | 0.9799 | 0.0 | 83.09 Neigh | 0.074223 | 0.074223 | 0.074223 | 0.0 | 6.29 Comm | 0.028297 | 0.028297 | 0.028297 | 0.0 | 2.40 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.08 Other | | 0.09571 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365067 -384.77832 -384.77832 -91.811042 103.75902 -118.80719 -260.38497 -384.77832 0 1365100 -384.77928 -384.77928 -13.32053 -7.8441388 11.616447 -43.733897 -384.77928 0 1365200 -384.77933 -384.77933 -0.94590627 -1.4529489 -2.0158341 0.63106421 -384.77933 0 1365300 -384.77933 -384.77933 -0.22453723 -0.029132816 -0.063316525 -0.58116236 -384.77933 0 1365400 -384.77933 -384.77933 0.16203242 0.57593579 0.31357328 -0.4034118 -384.77933 0 1365500 -384.77933 -384.77933 0.050638953 0.063057846 0.044918253 0.043940759 -384.77933 0 1365600 -384.77933 -384.77933 0.022345825 0.012106401 0.021126911 0.033804163 -384.77933 0 1365700 -384.77933 -384.77933 0.00079703462 0.00037633549 -0.00014101879 0.0021557872 -384.77933 0 1365800 -384.77933 -384.77933 1.1127825e-05 1.8394841e-05 6.246151e-06 8.7424823e-06 -384.77933 0 1365893 -384.77933 -384.77933 -6.2560676e-10 -8.846226e-10 -1.821057e-09 8.288593e-10 -384.77933 0 Loop time of 0.991797 on 1 procs for 826 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.778320014 -384.779328975 -384.779328975 Force two-norm initial, final = 0.375893 7.25101e-12 Force max component initial, final = 0.313275 2.19095e-12 Final line search alpha, max atom move = 1 2.19095e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8209 | 0.8209 | 0.8209 | 0.0 | 82.77 Neigh | 0.033312 | 0.033312 | 0.033312 | 0.0 | 3.36 Comm | 0.02614 | 0.02614 | 0.02614 | 0.0 | 2.64 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.09 Other | | 0.1104 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365893 -384.80515 -384.80515 -79.895052 109.82762 -121.20488 -228.3079 -384.80515 0 1365900 -384.80568 -384.80568 -28.48041 -7.4594394 -106.87757 28.895775 -384.80568 0 1366000 -384.80594 -384.80594 -1.5981598 -3.3656654 -2.6010549 1.172241 -384.80594 0 1366100 -384.80594 -384.80594 0.28331025 0.38003433 0.35229206 0.11760437 -384.80594 0 1366200 -384.80594 -384.80594 -0.2983057 -0.15957233 -0.2428824 -0.49246236 -384.80594 0 1366300 -384.80594 -384.80594 0.0007731324 -0.0026406988 -0.01726079 0.022220886 -384.80594 0 1366400 -384.80594 -384.80594 -0.0019731683 0.01278576 -0.017337532 -0.0013677327 -384.80594 0 1366500 -384.80594 -384.80594 -0.00042754564 -0.0008141401 -0.00036506927 -0.00010342756 -384.80594 0 1366600 -384.80594 -384.80594 -6.5133452e-07 -1.6195582e-06 -1.6750163e-06 1.3405709e-06 -384.80594 0 1366689 -384.80594 -384.80594 5.6121137e-09 2.2998558e-09 1.3620058e-08 9.1642743e-10 -384.80594 0 Loop time of 0.93467 on 1 procs for 796 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.805149069 -384.805939709 -384.805939709 Force two-norm initial, final = 0.345932 1.93889e-11 Force max component initial, final = 0.274644 1.63851e-11 Final line search alpha, max atom move = 1 1.63851e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80857 | 0.80857 | 0.80857 | 0.0 | 86.51 Neigh | 0.023937 | 0.023937 | 0.023937 | 0.0 | 2.56 Comm | 0.024849 | 0.024849 | 0.024849 | 0.0 | 2.66 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.09 Other | | 0.07629 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4164 ave 4164 max 4164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366689 -384.82417 -384.82417 -55.270999 110.59173 -117.87639 -158.52833 -384.82417 0 1366700 -384.82447 -384.82447 -7.72326 -5.4024798 -22.032672 4.2653714 -384.82447 0 1366800 -384.82458 -384.82458 0.012351676 0.2861057 -0.24016386 -0.0088868129 -384.82458 0 1366900 -384.82458 -384.82458 -0.0084457577 -0.0097429307 0.035755431 -0.051349773 -384.82458 0 1367000 -384.82458 -384.82458 -0.00052029331 -0.00032810671 -0.0018787479 0.0006459747 -384.82458 0 1367100 -384.82458 -384.82458 1.9272348e-07 -7.3967293e-06 7.456821e-06 5.1807871e-07 -384.82458 0 1367200 -384.82458 -384.82458 3.0844966e-07 3.2205699e-07 2.5346822e-07 3.4982377e-07 -384.82458 0 1367262 -384.82458 -384.82458 4.0364002e-09 5.5810521e-09 4.6720001e-09 1.8561484e-09 -384.82458 0 Loop time of 0.696684 on 1 procs for 573 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.824168071 -384.824579367 -384.824579367 Force two-norm initial, final = 0.277408 1.03068e-11 Force max component initial, final = 0.190679 6.7105e-12 Final line search alpha, max atom move = 1 6.7105e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58699 | 0.58699 | 0.58699 | 0.0 | 84.25 Neigh | 0.021003 | 0.021003 | 0.021003 | 0.0 | 3.01 Comm | 0.032617 | 0.032617 | 0.032617 | 0.0 | 4.68 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.08 Other | | 0.05538 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367262 -384.83041 -384.83041 -16.038462 108.29321 -102.59441 -53.814181 -384.83041 0 1367300 -384.8305 -384.8305 5.0580177 1.8069879 8.3168612 5.0502039 -384.8305 0 1367400 -384.8305 -384.8305 -2.4573792 -1.4469319 -2.6509784 -3.2742274 -384.8305 0 1367500 -384.8305 -384.8305 -0.60060248 -0.90229054 -0.47779695 -0.42171995 -384.8305 0 1367600 -384.8305 -384.8305 -0.027165415 -0.16647132 0.0085212027 0.076453872 -384.8305 0 1367700 -384.8305 -384.8305 0.0089723967 0.11775637 -0.060715566 -0.030123619 -384.8305 0 1367800 -384.8305 -384.8305 0.0017832805 -0.00017374826 4.5015674e-05 0.0054785741 -384.8305 0 1367900 -384.8305 -384.8305 0.0019504351 0.0019354113 0.0017701251 0.0021457689 -384.8305 0 1368000 -384.8305 -384.8305 -1.5928206e-05 -1.6228389e-05 -1.798038e-05 -1.3575851e-05 -384.8305 0 1368065 -384.8305 -384.8305 1.8264489e-08 9.2302754e-08 1.3302254e-08 -5.0811541e-08 -384.8305 0 Loop time of 0.877519 on 1 procs for 803 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.830410906 -384.830500982 -384.830500982 Force two-norm initial, final = 0.19196 1.29028e-10 Force max component initial, final = 0.130246 1.10985e-10 Final line search alpha, max atom move = 1 1.10985e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77729 | 0.77729 | 0.77729 | 0.0 | 88.58 Neigh | 0.0028708 | 0.0028708 | 0.0028708 | 0.0 | 0.33 Comm | 0.022346 | 0.022346 | 0.022346 | 0.0 | 2.55 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.09 Other | | 0.07404 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1368065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368065 -384.82216 -384.82216 26.443171 91.433381 -82.513139 70.409271 -384.82216 0 1368100 -384.82226 -384.82226 6.7297396 6.4030011 8.462119 5.3240987 -384.82226 0 1368200 -384.82227 -384.82227 -0.58902339 -1.3967116 -0.13770542 -0.23265317 -384.82227 0 1368300 -384.82227 -384.82227 -0.37342331 -0.372564 -0.35388614 -0.39381978 -384.82227 0 1368400 -384.82227 -384.82227 -0.12635112 0.072179665 -0.33053385 -0.12069919 -384.82227 0 1368500 -384.82227 -384.82227 -0.10341896 -0.10022633 -0.063790619 -0.14623995 -384.82227 0 1368600 -384.82227 -384.82227 -0.087299959 -0.10132439 -0.072300154 -0.088275328 -384.82227 0 1368608 -384.82227 -384.82227 -0.061792455 -0.14902922 -0.0023933191 -0.033954829 -384.82227 0 Loop time of 0.796877 on 1 procs for 543 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.822163486 -384.822270284 -384.822270284 Force two-norm initial, final = 0.17271 0.000188421 Force max component initial, final = 0.109966 0.000179216 Final line search alpha, max atom move = 1 0.000179216 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71397 | 0.71397 | 0.71397 | 0.0 | 89.60 Neigh | 0.010327 | 0.010327 | 0.010327 | 0.0 | 1.30 Comm | 0.01784 | 0.01784 | 0.01784 | 0.0 | 2.24 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.08 Other | | 0.05399 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1368608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368608 -384.7976 -384.7976 76.109676 69.496004 -53.860412 212.69344 -384.7976 0 1368700 -384.79824 -384.79824 -0.83306947 -1.7514981 0.888051 -1.6357613 -384.79824 0 1368800 -384.79825 -384.79825 0.254201 0.40359851 0.43234348 -0.073339002 -384.79825 0 1368900 -384.79825 -384.79825 0.16473228 0.27818644 0.18452164 0.031488776 -384.79825 0 1369000 -384.79825 -384.79825 -0.0086944916 -0.011668745 0.037849376 -0.052264105 -384.79825 0 1369100 -384.79825 -384.79825 0.034356508 0.048857091 0.022316817 0.031895614 -384.79825 0 1369200 -384.79825 -384.79825 4.7202026e-06 0.00015496757 -0.00010029437 -4.0512597e-05 -384.79825 0 1369232 -384.79825 -384.79825 2.6360497e-05 3.5321489e-05 5.2657897e-05 -8.8978934e-06 -384.79825 0 Loop time of 0.993244 on 1 procs for 624 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.797595373 -384.79824846 -384.79824846 Force two-norm initial, final = 0.285878 7.80352e-08 Force max component initial, final = 0.255813 6.33486e-08 Final line search alpha, max atom move = 1 6.33486e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86396 | 0.86396 | 0.86396 | 0.0 | 86.98 Neigh | 0.022349 | 0.022349 | 0.022349 | 0.0 | 2.25 Comm | 0.019345 | 0.019345 | 0.019345 | 0.0 | 1.95 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.07 Other | | 0.08674 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369232 -384.75883 -384.75883 121.3543 45.762346 -27.553689 345.85425 -384.75883 0 1369300 -384.76026 -384.76026 5.3857679 6.158632 4.5036683 5.4950032 -384.76026 0 1369400 -384.76029 -384.76029 -0.84141641 -0.85693958 -0.80976697 -0.85754269 -384.76029 0 1369500 -384.76029 -384.76029 0.32641509 0.43712405 0.71845485 -0.17633362 -384.76029 0 1369600 -384.76029 -384.76029 -5.035005e-05 0.00085263683 -0.00051527817 -0.00048840882 -384.76029 0 1369700 -384.76029 -384.76029 -8.2084671e-07 9.3427374e-08 1.6292501e-06 -4.1852176e-06 -384.76029 0 1369800 -384.76029 -384.76029 4.0780482e-08 4.5182113e-08 -1.1195349e-07 1.8911282e-07 -384.76029 0 1369858 -384.76029 -384.76029 -5.48644e-10 1.914805e-10 -4.1803527e-09 2.3429402e-09 -384.76029 0 Loop time of 0.898037 on 1 procs for 626 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.758833007 -384.760294261 -384.760294261 Force two-norm initial, final = 0.436155 6.35801e-12 Force max component initial, final = 0.416013 5.0297e-12 Final line search alpha, max atom move = 1 5.0297e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75525 | 0.75525 | 0.75525 | 0.0 | 84.10 Neigh | 0.047932 | 0.047932 | 0.047932 | 0.0 | 5.34 Comm | 0.030518 | 0.030518 | 0.030518 | 0.0 | 3.40 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.07 Other | | 0.0636 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369858 -384.70952 -384.70952 157.6146 21.068278 -2.0594431 453.83496 -384.70952 0 1369900 -384.71208 -384.71208 3.7155819 5.4928947 4.3098717 1.3439792 -384.71208 0 1369918 -384.71212 -384.71212 4.7884873 8.0688146 26.963805 -20.667158 -384.71212 0 Loop time of 0.208107 on 1 procs for 60 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.709520502 -384.712122946 -384.712122946 Force two-norm initial, final = 0.566279 0.0441958 Force max component initial, final = 0.545993 0.0324495 Final line search alpha, max atom move = 4.82385e-06 1.56532e-07 Iterations, force evaluations = 60 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14493 | 0.14493 | 0.14493 | 0.0 | 69.64 Neigh | 0.052725 | 0.052725 | 0.052725 | 0.0 | 25.34 Comm | 0.0038583 | 0.0038583 | 0.0038583 | 0.0 | 1.85 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.01 Modify | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.04 Other | | 0.006486 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 59 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369918 -384.65392 -384.65392 188.34536 7.6584555 50.470544 506.90708 -384.65392 0 1370000 -384.65768 -384.65768 -6.198469 -10.701465 -2.8436151 -5.0503267 -384.65768 0 1370100 -384.65777 -384.65777 -0.038227878 2.3340413 -0.85686338 -1.5918616 -384.65777 0 1370200 -384.65778 -384.65778 0.23030037 0.40208456 0.32275478 -0.033938215 -384.65778 0 1370300 -384.65778 -384.65778 0.15363568 0.047578918 0.0026110179 0.41071711 -384.65778 0 1370400 -384.65778 -384.65778 0.08852167 0.11333736 0.12605373 0.026173915 -384.65778 0 1370500 -384.65778 -384.65778 0.073512874 0.15682584 0.17090383 -0.10719104 -384.65778 0 1370600 -384.65778 -384.65778 0.074080465 0.090398094 0.079269081 0.05257422 -384.65778 0 1370700 -384.65778 -384.65778 -0.0067221668 0.00090348203 0.026599798 -0.047669781 -384.65778 0 1370800 -384.65778 -384.65778 -0.00043840544 -0.00062455541 -0.00065074472 -3.9916182e-05 -384.65778 0 1370851 -384.65778 -384.65778 9.8931125e-05 0.0012066816 -0.00076285814 -0.00014703004 -384.65778 0 Loop time of 1.13184 on 1 procs for 933 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.653917971 -384.657775816 -384.657775816 Force two-norm initial, final = 0.634521 1.95977e-06 Force max component initial, final = 0.60998 1.45277e-06 Final line search alpha, max atom move = 1 1.45277e-06 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94507 | 0.94507 | 0.94507 | 0.0 | 83.50 Neigh | 0.077774 | 0.077774 | 0.077774 | 0.0 | 6.87 Comm | 0.027754 | 0.027754 | 0.027754 | 0.0 | 2.45 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.08 Other | | 0.08015 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370851 -384.5976 -384.5976 193.66271 -16.347312 38.98051 558.35494 -384.5976 0 1370900 -384.60137 -384.60137 -2.6205176 -5.0189456 -0.47404271 -2.3685646 -384.60137 0 1371000 -384.6015 -384.6015 -1.0164731 -1.5699248 -0.64825526 -0.83123938 -384.6015 0 1371100 -384.6015 -384.6015 -0.15902751 -0.27249372 -1.1773955 0.9728067 -384.6015 0 1371200 -384.6015 -384.6015 0.38995204 0.50994398 0.42382738 0.23608475 -384.6015 0 1371300 -384.6015 -384.6015 0.06308559 0.044382463 0.063785286 0.08108902 -384.6015 0 1371400 -384.6015 -384.6015 0.01271429 0.01820979 0.021189775 -0.0012566954 -384.6015 0 1371500 -384.6015 -384.6015 0.0075041966 0.015165935 0.0032642276 0.0040824271 -384.6015 0 1371600 -384.6015 -384.6015 0.0036563211 0.0041096896 0.0038248253 0.0030344484 -384.6015 0 1371700 -384.6015 -384.6015 -2.7470858e-05 2.7606507e-06 0.00010241332 -0.00018758654 -384.6015 0 1371800 -384.6015 -384.6015 -6.3629663e-08 -5.319388e-08 1.2589271e-06 -1.3966222e-06 -384.6015 0 1371900 -384.6015 -384.6015 4.9370249e-09 -2.6329709e-08 -1.3757927e-07 1.7872005e-07 -384.6015 0 1371933 -384.6015 -384.6015 2.9781719e-08 8.6845836e-09 1.7648189e-08 6.3012385e-08 -384.6015 0 Loop time of 1.16776 on 1 procs for 1082 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 = -384.597600299 -384.601502078 -384.601502078 Force two-norm initial, final = 0.697 8.92994e-11 Force max component initial, final = 0.672081 7.5831e-11 Final line search alpha, max atom move = 1 7.5831e-11 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0052 | 1.0052 | 1.0052 | 0.0 | 86.08 Neigh | 0.033739 | 0.033739 | 0.033739 | 0.0 | 2.89 Comm | 0.031497 | 0.031497 | 0.031497 | 0.0 | 2.70 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.02 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.09 Other | | 0.09597 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 71 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371933 -384.54307 -384.54307 192.11839 -26.576967 47.745778 555.18635 -384.54307 0 1372000 -384.54679 -384.54679 -48.719662 -18.525265 -75.624527 -52.009193 -384.54679 0 1372100 -384.54686 -384.54686 -1.9851337 -4.3049683 -1.1395114 -0.51092149 -384.54686 0 1372200 -384.54686 -384.54686 -0.70864511 -1.3739554 -0.1247733 -0.62720667 -384.54686 0 1372300 -384.54686 -384.54686 0.51167448 0.87285838 0.42625824 0.23590682 -384.54686 0 1372400 -384.54686 -384.54686 0.067323066 0.085971143 0.026893922 0.089104135 -384.54686 0 1372500 -384.54686 -384.54686 0.16707977 0.085448807 0.30311819 0.11267233 -384.54686 0 1372600 -384.54686 -384.54686 0.10076634 0.027609489 0.1765511 0.098138442 -384.54686 0 1372700 -384.54686 -384.54686 -0.015290559 -0.01341646 -0.015519807 -0.016935412 -384.54686 0 1372800 -384.54686 -384.54686 -3.2654332e-05 2.9074998e-05 -0.00010408686 -2.295113e-05 -384.54686 0 1372900 -384.54686 -384.54686 6.3527894e-08 3.2097601e-08 6.6109875e-08 9.2376207e-08 -384.54686 0 1372957 -384.54686 -384.54686 -7.2862768e-09 1.2003274e-09 8.0346436e-10 -2.3862622e-08 -384.54686 0 Loop time of 1.38486 on 1 procs for 1024 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.543067412 -384.546862718 -384.546862718 Force two-norm initial, final = 0.69392 3.19729e-11 Force max component initial, final = 0.668474 2.87266e-11 Final line search alpha, max atom move = 1 2.87266e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1964 | 1.1964 | 1.1964 | 0.0 | 86.39 Neigh | 0.029424 | 0.029424 | 0.029424 | 0.0 | 2.12 Comm | 0.046388 | 0.046388 | 0.046388 | 0.0 | 3.35 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.08 Other | | 0.1114 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372957 -384.49338 -384.49338 179.53874 -34.749227 50.240744 523.12471 -384.49338 0 1373000 -384.49659 -384.49659 -11.383841 -0.95804403 16.402815 -49.596293 -384.49659 0 1373100 -384.49671 -384.49671 1.6559088 -0.094450009 2.0009196 3.0612568 -384.49671 0 1373200 -384.49671 -384.49671 -0.081200276 0.19955377 -0.45573435 0.012579745 -384.49671 0 1373300 -384.49671 -384.49671 0.018172689 -0.42907417 0.34172557 0.14186666 -384.49671 0 1373400 -384.49671 -384.49671 0.18433636 0.32529742 0.088751065 0.13896059 -384.49671 0 1373500 -384.49671 -384.49671 0.06229261 0.041915722 0.1125753 0.032386811 -384.49671 0 1373600 -384.49671 -384.49671 0.039951219 0.064543754 0.034652597 0.020657306 -384.49671 0 1373700 -384.49671 -384.49671 0.084159516 0.13042342 0.036827691 0.085227432 -384.49671 0 1373800 -384.49671 -384.49671 0.00037926821 0.0012108327 -0.00019536846 0.00012234039 -384.49671 0 1373900 -384.49671 -384.49671 4.7117278e-06 1.3021851e-05 1.6266372e-05 -1.5153039e-05 -384.49671 0 1374000 -384.49671 -384.49671 2.5760075e-06 3.5830754e-06 3.9367452e-06 2.0820183e-07 -384.49671 0 1374100 -384.49671 -384.49671 -3.2850589e-09 3.7335762e-08 3.7076134e-09 -5.0898552e-08 -384.49671 0 1374121 -384.49671 -384.49671 1.2557924e-10 2.8828413e-10 8.5938529e-10 -7.7093169e-10 -384.49671 0 Loop time of 1.20802 on 1 procs for 1164 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.493379301 -384.49671389 -384.49671389 Force two-norm initial, final = 0.654696 2.13651e-12 Force max component initial, final = 0.630071 1.03536e-12 Final line search alpha, max atom move = 1 1.03536e-12 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0299 | 1.0299 | 1.0299 | 0.0 | 85.26 Neigh | 0.042217 | 0.042217 | 0.042217 | 0.0 | 3.49 Comm | 0.033827 | 0.033827 | 0.033827 | 0.0 | 2.80 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0011454 | 0.0011454 | 0.0011454 | 0.0 | 0.09 Other | | 0.1007 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374121 -384.44965 -384.44965 161.44011 -33.92951 48.81409 469.43576 -384.44965 0 1374200 -384.45198 -384.45198 -0.94571125 -4.5338671 14.304509 -12.607776 -384.45198 0 1374300 -384.452 -384.452 -0.057243616 -0.65692591 -0.0037204473 0.48891551 -384.452 0 1374400 -384.452 -384.452 -0.069872313 -0.24888929 0.092192303 -0.052919956 -384.452 0 1374500 -384.45201 -384.45201 -0.046752403 0.032755646 -0.048138639 -0.12487422 -384.45201 0 1374600 -384.45201 -384.45201 -0.25529393 -0.34877669 -0.13695986 -0.28014524 -384.45201 0 1374691 -384.45201 -384.45201 0.0061230093 0.0027674122 0.0052668699 0.010334746 -384.45201 0 Loop time of 0.638801 on 1 procs for 570 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.449652324 -384.452005155 -384.452005155 Force two-norm initial, final = 0.588019 1.50729e-05 Force max component initial, final = 0.565582 1.24499e-05 Final line search alpha, max atom move = 1 1.24499e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53743 | 0.53743 | 0.53743 | 0.0 | 84.13 Neigh | 0.035264 | 0.035264 | 0.035264 | 0.0 | 5.52 Comm | 0.01736 | 0.01736 | 0.01736 | 0.0 | 2.72 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.08 Other | | 0.0481 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374691 -384.41237 -384.41237 138.74533 -31.468084 44.182949 403.52112 -384.41237 0 1374700 -384.41381 -384.41381 -22.6584 -50.215846 -9.2653338 -8.4940193 -384.41381 0 1374800 -384.41436 -384.41436 -2.2631077 5.5408688 -5.9658653 -6.3643267 -384.41436 0 1374900 -384.41436 -384.41436 0.0069501484 0.028200896 0.098806359 -0.10615681 -384.41436 0 1375000 -384.41436 -384.41436 -0.033806083 0.16032127 -0.11197413 -0.14976538 -384.41436 0 1375100 -384.41436 -384.41436 -0.014116893 -0.024124123 0.02360984 -0.041836397 -384.41436 0 1375200 -384.41436 -384.41436 -0.0026395681 -0.0048006218 0.010354929 -0.013473011 -384.41436 0 1375300 -384.41436 -384.41436 -0.0029798612 0.00066780219 0.0073251529 -0.016932539 -384.41436 0 1375400 -384.41436 -384.41436 -0.058982409 -0.012571734 -0.10109933 -0.063276163 -384.41436 0 1375500 -384.41436 -384.41436 0.0003595024 0.00034548978 0.00037348458 0.00035953282 -384.41436 0 1375600 -384.41436 -384.41436 1.2650365e-08 1.4124418e-07 -1.5356593e-07 5.0272845e-08 -384.41436 0 1375621 -384.41436 -384.41436 1.6655269e-09 5.3652929e-10 -1.0865623e-09 5.5466138e-09 -384.41436 0 Loop time of 1.673 on 1 procs for 930 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.412373859 -384.414359471 -384.414359471 Force two-norm initial, final = 0.505768 1.12523e-11 Force max component initial, final = 0.486309 6.68393e-12 Final line search alpha, max atom move = 1 6.68393e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4711 | 1.4711 | 1.4711 | 0.0 | 87.93 Neigh | 0.027459 | 0.027459 | 0.027459 | 0.0 | 1.64 Comm | 0.041469 | 0.041469 | 0.041469 | 0.0 | 2.48 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.06 Other | | 0.1318 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19508 ave 19508 max 19508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19508 Ave neighs/atom = 168.172 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375621 -384.3826 -384.3826 113.20154 -26.970529 37.342311 329.23283 -384.3826 0 1375700 -384.38391 -384.38391 -0.86681284 0.37881168 -2.5512508 -0.42799939 -384.38391 0 1375800 -384.38393 -384.38393 -0.20015137 -0.57861668 0.12611043 -0.14794786 -384.38393 0 1375900 -384.38393 -384.38393 -0.1659456 -0.091585038 -0.21964507 -0.18660669 -384.38393 0 1376000 -384.38393 -384.38393 -0.067428467 -0.16704589 0.26152088 -0.29676039 -384.38393 0 1376078 -384.38393 -384.38393 -0.0066089845 -0.0071269797 0.0014869853 -0.014186959 -384.38393 0 Loop time of 0.85665 on 1 procs for 457 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.382601034 -384.383929503 -384.383929503 Force two-norm initial, final = 0.412853 3.17042e-05 Force max component initial, final = 0.396882 1.71008e-05 Final line search alpha, max atom move = 1 1.71008e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7553 | 0.7553 | 0.7553 | 0.0 | 88.17 Neigh | 0.030215 | 0.030215 | 0.030215 | 0.0 | 3.53 Comm | 0.014439 | 0.014439 | 0.014439 | 0.0 | 1.69 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.06 Other | | 0.05613 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19507 ave 19507 max 19507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19507 Ave neighs/atom = 168.164 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376078 -384.35997 -384.35997 86.760241 -21.182611 29.127373 252.33596 -384.35997 0 1376100 -384.36066 -384.36066 -12.05692 -0.57628035 15.177466 -50.771947 -384.36066 0 1376200 -384.36075 -384.36075 -1.0544749 1.9603116 -0.80600419 -4.3177321 -384.36075 0 1376300 -384.36076 -384.36076 -0.032679852 0.0021365722 -0.069916251 -0.030259877 -384.36076 0 1376400 -384.36076 -384.36076 -0.083641121 -0.03615692 -0.097906212 -0.11686023 -384.36076 0 1376500 -384.36076 -384.36076 -1.8503931e-07 -1.4077887e-07 -2.0096564e-07 -2.1337343e-07 -384.36076 0 1376573 -384.36076 -384.36076 -2.3333331e-07 -3.1625383e-07 -1.7472228e-07 -2.090238e-07 -384.36076 0 Loop time of 1.07242 on 1 procs for 495 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.359974039 -384.360757335 -384.360757335 Force two-norm initial, final = 0.316412 5.06849e-10 Force max component initial, final = 0.30425 3.81411e-10 Final line search alpha, max atom move = 1 3.81411e-10 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92134 | 0.92134 | 0.92134 | 0.0 | 85.91 Neigh | 0.026336 | 0.026336 | 0.026336 | 0.0 | 2.46 Comm | 0.036764 | 0.036764 | 0.036764 | 0.0 | 3.43 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.05 Other | | 0.08738 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376573 -384.34473 -384.34473 58.777027 -14.961782 19.918823 171.37404 -384.34473 0 1376600 -384.34506 -384.34506 -6.3789664 -7.7812195 -2.1069889 -9.2486909 -384.34506 0 1376700 -384.34509 -384.34509 -0.6505712 -0.49497336 -0.93826544 -0.51847482 -384.34509 0 1376800 -384.34509 -384.34509 -0.095638282 -0.3036143 0.21958367 -0.20288422 -384.34509 0 1376900 -384.34509 -384.34509 -0.052740888 0.03723341 -0.13500983 -0.06044625 -384.34509 0 1377000 -384.34509 -384.34509 0.0367831 0.029787375 0.043452517 0.037109409 -384.34509 0 1377100 -384.34509 -384.34509 2.377097e-05 4.3799373e-05 -4.2236527e-06 3.1737189e-05 -384.34509 0 1377200 -384.34509 -384.34509 7.3330596e-07 4.3057579e-06 -2.3402862e-06 2.3444616e-07 -384.34509 0 1377300 -384.34509 -384.34509 3.1238944e-07 1.9998152e-07 2.5237874e-07 4.8480807e-07 -384.34509 0 1377376 -384.34509 -384.34509 4.2795876e-09 9.8115419e-09 6.6618584e-09 -3.6346376e-09 -384.34509 0 Loop time of 1.2127 on 1 procs for 803 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.344725942 -384.34509287 -384.34509287 Force two-norm initial, final = 0.214973 1.52034e-11 Force max component initial, final = 0.206667 1.18341e-11 Final line search alpha, max atom move = 1 1.18341e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0516 | 1.0516 | 1.0516 | 0.0 | 86.71 Neigh | 0.034912 | 0.034912 | 0.034912 | 0.0 | 2.88 Comm | 0.023004 | 0.023004 | 0.023004 | 0.0 | 1.90 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.07 Other | | 0.1023 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377376 -384.33632 -384.33632 32.612645 -5.6523244 11.061094 92.429166 -384.33632 0 1377400 -384.33642 -384.33642 -3.3614253 -5.1796653 2.40552 -7.3101305 -384.33642 0 1377500 -384.33643 -384.33643 -0.043764862 -0.027273379 -0.1054294 0.0014081958 -384.33643 0 1377600 -384.33643 -384.33643 -0.032747087 -0.12896728 -0.0011796508 0.031905672 -384.33643 0 1377700 -384.33643 -384.33643 -0.004082333 -0.019670054 0.030467138 -0.023044083 -384.33643 0 1377800 -384.33643 -384.33643 4.1570487e-06 9.4189976e-05 0.00016870958 -0.00025042841 -384.33643 0 1377900 -384.33643 -384.33643 5.0024478e-08 -1.7906682e-06 3.8326815e-06 -1.8919399e-06 -384.33643 0 1378000 -384.33643 -384.33643 1.1623041e-07 -3.6582075e-07 -3.7323401e-07 1.087746e-06 -384.33643 0 1378044 -384.33643 -384.33643 1.88148e-07 1.6649633e-07 1.446007e-07 2.5334696e-07 -384.33643 0 Loop time of 0.720425 on 1 procs for 668 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 = -384.336318649 -384.336428048 -384.336428048 Force two-norm initial, final = 0.115789 4.09912e-10 Force max component initial, final = 0.111477 3.05552e-10 Final line search alpha, max atom move = 1 3.05552e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62607 | 0.62607 | 0.62607 | 0.0 | 86.90 Neigh | 0.012094 | 0.012094 | 0.012094 | 0.0 | 1.68 Comm | 0.019617 | 0.019617 | 0.019617 | 0.0 | 2.72 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.10 Other | | 0.0618 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1378044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378044 -384.33524 -384.33524 4.5714828 0.88241051 1.356499 11.475539 -384.33524 0 1378100 -384.33524 -384.33524 -0.48493093 0.26839637 -0.81498708 -0.90820208 -384.33524 0 1378200 -384.33524 -384.33524 -0.035544578 -0.059216737 0.017099266 -0.064516261 -384.33524 0 1378300 -384.33524 -384.33524 -0.028000251 -0.0049050706 -0.066153914 -0.01294177 -384.33524 0 1378400 -384.33524 -384.33524 0.26544118 0.062766666 0.15302319 0.58053368 -384.33524 0 1378500 -384.33524 -384.33524 -0.0041271187 -0.0027674351 -0.0052533693 -0.0043605517 -384.33524 0 1378600 -384.33524 -384.33524 0.00033275715 0.0001927284 0.00045211205 0.000353431 -384.33524 0 1378700 -384.33524 -384.33524 -3.882313e-07 -3.0547939e-07 -5.0014921e-07 -3.5906528e-07 -384.33524 0 1378800 -384.33524 -384.33524 -1.491915e-08 -2.039382e-09 -2.2649232e-08 -2.0068837e-08 -384.33524 0 1378865 -384.33524 -384.33524 2.3113018e-10 3.1793894e-11 2.2104779e-10 4.4054886e-10 -384.33524 0 Loop time of 0.991711 on 1 procs for 821 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.335235321 -384.335243882 -384.335243882 Force two-norm initial, final = 0.0158394 8.75437e-13 Force max component initial, final = 0.0138413 5.31372e-13 Final line search alpha, max atom move = 1 5.31372e-13 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86432 | 0.86432 | 0.86432 | 0.0 | 87.15 Neigh | 0.030233 | 0.030233 | 0.030233 | 0.0 | 3.05 Comm | 0.022949 | 0.022949 | 0.022949 | 0.0 | 2.31 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.08 Other | | 0.07325 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1378865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378865 -384.34178 -384.34178 -24.313355 5.7342566 -8.4754856 -70.198837 -384.34178 0 1378900 -384.34184 -384.34184 -0.39718379 -0.63442969 3.4536534 -4.0107751 -384.34184 0 1379000 -384.34185 -384.34185 2.3278866 2.5864529 2.4963853 1.9008217 -384.34185 0 1379100 -384.34185 -384.34185 0.2618351 0.032356221 0.31705834 0.43609075 -384.34185 0 1379200 -384.34185 -384.34185 0.48393959 0.078703168 0.60356692 0.76954869 -384.34185 0 1379300 -384.34185 -384.34185 0.14476747 0.11531005 0.18428172 0.13471065 -384.34185 0 1379400 -384.34185 -384.34185 -1.4491448e-05 -2.5410979e-05 -4.9115267e-05 3.1051902e-05 -384.34185 0 1379500 -384.34185 -384.34185 -3.518818e-08 2.4699056e-07 -7.041456e-07 3.515905e-07 -384.34185 0 1379600 -384.34185 -384.34185 -2.5653064e-08 -1.16641e-08 -8.7786836e-08 2.2491744e-08 -384.34185 0 1379634 -384.34185 -384.34185 -4.2319017e-08 -3.8192249e-08 -6.7049238e-08 -2.1715565e-08 -384.34185 0 Loop time of 0.818912 on 1 procs for 769 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.341778729 -384.341847687 -384.341847687 Force two-norm initial, final = 0.0882401 1.03066e-10 Force max component initial, final = 0.0846718 8.08692e-11 Final line search alpha, max atom move = 1 8.08692e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71281 | 0.71281 | 0.71281 | 0.0 | 87.04 Neigh | 0.0093179 | 0.0093179 | 0.0093179 | 0.0 | 1.14 Comm | 0.022672 | 0.022672 | 0.022672 | 0.0 | 2.77 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.10 Other | | 0.07307 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1379634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379634 -384.3555 -384.3555 -50.633089 13.73151 -18.186276 -147.4445 -384.3555 0 1379700 -384.35577 -384.35577 1.4705263 1.7808503 1.9447819 0.68594674 -384.35577 0 1379800 -384.35578 -384.35578 -0.7355338 0.048020009 -1.1080735 -1.1465479 -384.35578 0 1379900 -384.35578 -384.35578 0.027394622 -0.40263837 0.1115358 0.37328644 -384.35578 0 1380000 -384.35578 -384.35578 0.058999633 -0.072281996 -0.15591181 0.4051927 -384.35578 0 1380100 -384.35578 -384.35578 0.0071528339 0.0036286614 0.019132037 -0.0013021964 -384.35578 0 1380200 -384.35578 -384.35578 0.0079612267 0.011548326 0.003962842 0.008372512 -384.35578 0 1380300 -384.35578 -384.35578 0.011212129 0.0036794934 0.017534431 0.012422464 -384.35578 0 1380346 -384.35578 -384.35578 0.0010225072 0.0010384555 0.0010745771 0.00095448907 -384.35578 0 Loop time of 0.856818 on 1 procs for 712 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.355496539 -384.35578251 -384.35578251 Force two-norm initial, final = 0.185169 3.04879e-06 Force max component initial, final = 0.177834 1.29594e-06 Final line search alpha, max atom move = 1 1.29594e-06 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74037 | 0.74037 | 0.74037 | 0.0 | 86.41 Neigh | 0.024799 | 0.024799 | 0.024799 | 0.0 | 2.89 Comm | 0.022254 | 0.022254 | 0.022254 | 0.0 | 2.60 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.09 Other | | 0.06851 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 53 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380346 -384.37663 -384.37663 -76.886039 18.757893 -27.03045 -222.38556 -384.37663 0 1380400 -384.37725 -384.37725 -2.1475567 -6.05373 -0.42957909 0.040639058 -384.37725 0 1380500 -384.37728 -384.37728 1.0253101 1.2332262 0.89988411 0.94281995 -384.37728 0 1380600 -384.37728 -384.37728 0.23603699 0.11590491 0.19170777 0.40049829 -384.37728 0 1380700 -384.37728 -384.37728 -0.009257906 -0.0093970017 -0.0088486533 -0.009528063 -384.37728 0 1380800 -384.37728 -384.37728 -0.00011067014 0.0023601293 -0.0017247973 -0.00096734246 -384.37728 0 1380900 -384.37728 -384.37728 -6.4044451e-08 -1.8871822e-07 1.140708e-07 -1.1748594e-07 -384.37728 0 1380990 -384.37728 -384.37728 -7.898373e-09 -1.2945413e-08 -4.6005535e-09 -6.1491528e-09 -384.37728 0 Loop time of 0.831186 on 1 procs for 644 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.376627998 -384.377279537 -384.377279537 Force two-norm initial, final = 0.27896 2.28167e-11 Force max component initial, final = 0.268193 1.56084e-11 Final line search alpha, max atom move = 1 1.56084e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71683 | 0.71683 | 0.71683 | 0.0 | 86.24 Neigh | 0.019769 | 0.019769 | 0.019769 | 0.0 | 2.38 Comm | 0.019806 | 0.019806 | 0.019806 | 0.0 | 2.38 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.08 Other | | 0.07399 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380990 -384.40491 -384.40491 -100.87511 21.059204 -30.820918 -292.86361 -384.40491 0 1380996 -384.40516 -384.40516 3.5507301 22.845671 7.6640563 -19.857537 -384.40516 0 Loop time of 0.031374 on 1 procs for 6 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.404913592 -384.405155197 -384.405155197 Force two-norm initial, final = 0.366424 0.0937614 Force max component initial, final = 0.353133 0.0322999 Final line search alpha, max atom move = 1.38514e-06 4.474e-08 Iterations, force evaluations = 6 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025626 | 0.025626 | 0.025626 | 0.0 | 81.68 Neigh | 0.0021498 | 0.0021498 | 0.0021498 | 0.0 | 6.85 Comm | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.08 Other | | 0.002587 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1380996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380996 -384.43707 -384.43707 -113.70668 44.175683 -29.433687 -355.86203 -384.43707 0 1381000 -384.43846 -384.43846 -771.64241 -1199.2386 -726.94014 -388.74845 -384.43846 0 1381100 -384.44273 -384.44273 26.328195 8.3953202 46.239936 24.349328 -384.44273 0 1381200 -384.44276 -384.44276 -0.072904402 -0.054286612 0.015220575 -0.17964717 -384.44276 0 1381300 -384.44276 -384.44276 0.53393916 0.73865574 0.60449856 0.25866318 -384.44276 0 1381400 -384.44277 -384.44277 0.011545751 0.19354632 -0.47358592 0.31467685 -384.44277 0 1381500 -384.44277 -384.44277 -0.038629541 -0.034665833 -0.045345503 -0.035877288 -384.44277 0 1381600 -384.44277 -384.44277 -0.0031852479 -0.0053445627 0.0013065454 -0.0055177265 -384.44277 0 1381700 -384.44277 -384.44277 -0.0025549807 -0.088767162 0.0056381857 0.075464034 -384.44277 0 1381800 -384.44277 -384.44277 0.00012546256 0.00015171933 0.00010367013 0.00012099822 -384.44277 0 1381900 -384.44277 -384.44277 -4.1902152e-07 -3.7692956e-07 -4.0368429e-07 -4.7645071e-07 -384.44277 0 1381947 -384.44277 -384.44277 -1.1562557e-09 4.379136e-09 1.5119249e-08 -2.2967152e-08 -384.44277 0 Loop time of 1.22392 on 1 procs for 951 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.437073856 -384.442765134 -384.442765134 Force two-norm initial, final = 0.471725 3.39732e-11 Force max component initial, final = 0.429036 2.76899e-11 Final line search alpha, max atom move = 1 2.76899e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0435 | 1.0435 | 1.0435 | 0.0 | 85.26 Neigh | 0.032054 | 0.032054 | 0.032054 | 0.0 | 2.62 Comm | 0.042318 | 0.042318 | 0.042318 | 0.0 | 3.46 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.08 Other | | 0.1049 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381947 -384.48324 -384.48324 -143.45797 26.350888 -41.677221 -415.04757 -384.48324 0 1382000 -384.48589 -384.48589 -3.8883458 -7.3742185 -6.1684406 1.8776217 -384.48589 0 1382100 -384.48595 -384.48595 -0.3362429 -0.41112671 0.025509553 -0.62311155 -384.48595 0 1382200 -384.48595 -384.48595 -0.45313416 -0.50197281 -0.26097098 -0.59645868 -384.48595 0 1382300 -384.48595 -384.48595 0.032338934 -0.19667006 0.90684511 -0.61315825 -384.48595 0 1382400 -384.48595 -384.48595 0.22515864 0.12924306 0.35598262 0.19025026 -384.48595 0 1382500 -384.48595 -384.48595 0.0018982272 0.0078740001 -0.0068942318 0.0047149132 -384.48595 0 1382600 -384.48595 -384.48595 0.0020443103 0.0074512336 -0.0088309479 0.0075126451 -384.48595 0 1382700 -384.48595 -384.48595 -1.0174501e-05 -7.9342668e-06 -1.1185766e-05 -1.1403471e-05 -384.48595 0 1382800 -384.48595 -384.48595 -1.1234226e-09 -2.0051103e-09 -1.7062766e-09 3.4111895e-10 -384.48595 0 1382811 -384.48595 -384.48595 1.0966164e-09 -1.9672263e-10 3.4356993e-10 3.1430019e-09 -384.48595 0 Loop time of 0.905908 on 1 procs for 864 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 = -384.483242591 -384.485954501 -384.485954501 Force two-norm initial, final = 0.519047 5.0165e-12 Force max component initial, final = 0.500232 3.78851e-12 Final line search alpha, max atom move = 1 3.78851e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77968 | 0.77968 | 0.77968 | 0.0 | 86.07 Neigh | 0.022796 | 0.022796 | 0.022796 | 0.0 | 2.52 Comm | 0.025101 | 0.025101 | 0.025101 | 0.0 | 2.77 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.09 Other | | 0.07728 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382811 -384.53151 -384.53151 -158.26982 28.616158 -43.031379 -460.39425 -384.53151 0 1382900 -384.53478 -384.53478 34.992037 50.788279 22.445342 31.742491 -384.53478 0 1383000 -384.53482 -384.53482 0.1600701 1.9448351 1.3921317 -2.8567566 -384.53482 0 1383100 -384.53482 -384.53482 0.12264799 0.186438 0.16419632 0.017309656 -384.53482 0 1383200 -384.53482 -384.53482 0.0231054 0.023971788 0.023142069 0.022202344 -384.53482 0 1383300 -384.53482 -384.53482 -0.00032766729 0.00044850904 0.0013606256 -0.0027921365 -384.53482 0 1383400 -384.53482 -384.53482 6.5549086e-06 1.4837509e-05 -3.9453078e-06 8.772525e-06 -384.53482 0 1383500 -384.53482 -384.53482 4.2728955e-07 4.1261074e-07 4.4901548e-07 4.2024244e-07 -384.53482 0 1383550 -384.53482 -384.53482 1.2860614e-08 1.2427092e-08 1.0579215e-08 1.5575535e-08 -384.53482 0 Loop time of 1.09527 on 1 procs for 739 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.53151368 -384.534818167 -384.534818167 Force two-norm initial, final = 0.575558 2.94199e-11 Force max component initial, final = 0.554727 1.87697e-11 Final line search alpha, max atom move = 1 1.87697e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89471 | 0.89471 | 0.89471 | 0.0 | 81.69 Neigh | 0.077139 | 0.077139 | 0.077139 | 0.0 | 7.04 Comm | 0.023654 | 0.023654 | 0.023654 | 0.0 | 2.16 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.08 Other | | 0.09879 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383550 -384.58484 -384.58484 -170.42089 21.577357 -41.837376 -491.00266 -384.58484 0 1383600 -384.58848 -384.58848 5.9640578 9.3647939 13.786511 -5.2591312 -384.58848 0 1383700 -384.5886 -384.5886 2.4749546 1.8855142 4.8016222 0.73772726 -384.5886 0 1383800 -384.5886 -384.5886 -0.65899755 -0.24907951 -0.98114084 -0.74677229 -384.5886 0 1383900 -384.5886 -384.5886 -0.49456084 -0.28701959 -0.70837014 -0.48829279 -384.5886 0 1384000 -384.5886 -384.5886 0.10651212 0.011305474 -0.10570744 0.41393833 -384.5886 0 1384100 -384.5886 -384.5886 0.047168771 0.051122376 0.018669744 0.071714194 -384.5886 0 1384200 -384.5886 -384.5886 -0.05010369 0.056052497 0.0056177706 -0.21198134 -384.5886 0 1384300 -384.5886 -384.5886 2.9247532e-05 0.0001868114 -8.7283998e-05 -1.1784807e-05 -384.5886 0 1384400 -384.5886 -384.5886 7.4217289e-07 5.897064e-06 -6.3610833e-06 2.690538e-06 -384.5886 0 1384500 -384.5886 -384.5886 2.2489e-09 -6.899264e-09 -1.0122004e-08 2.3767968e-08 -384.5886 0 1384516 -384.5886 -384.5886 2.4278658e-07 6.768715e-07 6.0495415e-08 -9.0071699e-09 -384.5886 0 Loop time of 1.26776 on 1 procs for 966 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.584835143 -384.58860115 -384.58860115 Force two-norm initial, final = 0.613137 8.22588e-10 Force max component initial, final = 0.591425 8.14877e-10 Final line search alpha, max atom move = 1 8.14877e-10 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0939 | 1.0939 | 1.0939 | 0.0 | 86.29 Neigh | 0.037074 | 0.037074 | 0.037074 | 0.0 | 2.92 Comm | 0.045879 | 0.045879 | 0.045879 | 0.0 | 3.62 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.08 Other | | 0.08967 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384516 -384.6407 -384.6407 -173.72479 13.836392 -35.387611 -499.62315 -384.6407 0 1384600 -384.64461 -384.64461 25.640605 9.489363 76.683846 -9.251393 -384.64461 0 1384700 -384.64464 -384.64464 -0.085557086 -0.59598045 -0.72960041 1.0689096 -384.64464 0 1384800 -384.64464 -384.64464 -0.95341859 -1.1247815 -1.1473413 -0.58813297 -384.64464 0 1384900 -384.64464 -384.64464 -0.088348371 -0.13000225 -0.29648145 0.16143859 -384.64464 0 1385000 -384.64464 -384.64464 0.0019285351 0.017625213 0.014702199 -0.026541808 -384.64464 0 1385100 -384.64464 -384.64464 8.7182611e-05 -0.00010718361 5.7966502e-05 0.00031076494 -384.64464 0 1385200 -384.64464 -384.64464 -6.8860295e-05 -1.9760572e-05 -5.9676951e-06 -0.00018085262 -384.64464 0 1385295 -384.64464 -384.64464 3.0774658e-09 1.7996248e-10 1.4490419e-10 8.9075307e-09 -384.64464 0 Loop time of 1.03136 on 1 procs for 779 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.640700559 -384.644641497 -384.644641497 Force two-norm initial, final = 0.623243 1.86229e-11 Force max component initial, final = 0.601617 1.07281e-11 Final line search alpha, max atom move = 1 1.07281e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83238 | 0.83238 | 0.83238 | 0.0 | 80.71 Neigh | 0.038519 | 0.038519 | 0.038519 | 0.0 | 3.73 Comm | 0.04079 | 0.04079 | 0.04079 | 0.0 | 3.95 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.08 Other | | 0.1187 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385295 -384.69598 -384.69598 -167.57752 1.3175226 -23.215996 -480.83409 -384.69598 0 1385300 -384.6983 -384.6983 -268.74942 -580.31296 -206.77669 -19.158616 -384.6983 0 1385304 -384.69852 -384.69852 3.8170321 -64.926759 38.748847 37.629008 -384.69852 0 Loop time of 0.0321121 on 1 procs for 9 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 = -384.695981554 -384.698520547 -384.698520547 Force two-norm initial, final = 0.599204 0.113076 Force max component initial, final = 0.578811 0.0781095 Final line search alpha, max atom move = 9.76756e-07 7.62939e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02364 | 0.02364 | 0.02364 | 0.0 | 73.62 Neigh | 0.0049448 | 0.0049448 | 0.0049448 | 0.0 | 15.40 Comm | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 3.49 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.09 Other | | 0.002363 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 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 : 1385304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385304 -384.74338 -384.74338 -141.68523 -81.282118 31.665909 -375.43947 -384.74338 0 1385400 -384.74951 -384.74951 -11.845036 16.143871 -45.145379 -6.5335991 -384.74951 0 1385500 -384.74968 -384.74968 6.6664928 10.271934 3.1120406 6.6155042 -384.74968 0 1385600 -384.74968 -384.74968 0.53016663 0.22445586 0.15703185 1.2090122 -384.74968 0 1385700 -384.74968 -384.74968 -0.004505415 -0.007411389 3.5023952e-05 -0.0061398798 -384.74968 0 1385773 -384.74968 -384.74968 0.0012433618 0.0030346109 0.0011324628 -0.00043698828 -384.74968 0 Loop time of 0.771867 on 1 procs for 469 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.743375201 -384.749683884 -384.749683884 Force two-norm initial, final = 0.492009 5.07547e-06 Force max component initial, final = 0.451819 3.65078e-06 Final line search alpha, max atom move = 1 3.65078e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65514 | 0.65514 | 0.65514 | 0.0 | 84.88 Neigh | 0.044109 | 0.044109 | 0.044109 | 0.0 | 5.71 Comm | 0.017053 | 0.017053 | 0.017053 | 0.0 | 2.21 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.07 Other | | 0.05496 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385773 -384.78828 -384.78828 -121.76309 -36.388713 16.367542 -345.26809 -384.78828 0 1385800 -384.79026 -384.79026 -1.4027557 1.3625138 0.1248613 -5.6956421 -384.79026 0 1385900 -384.79039 -384.79039 -0.79716998 -3.5460856 3.439265 -2.2846893 -384.79039 0 1386000 -384.7904 -384.7904 -0.13165715 -0.010610394 0.016958575 -0.40131964 -384.7904 0 1386100 -384.7904 -384.7904 -0.17348437 -0.047116864 -0.17781797 -0.29551826 -384.7904 0 1386200 -384.7904 -384.7904 -0.05508723 -0.032219831 0.0078314587 -0.14087332 -384.7904 0 1386300 -384.7904 -384.7904 -0.038687249 0.086286399 -0.10264263 -0.099705516 -384.7904 0 1386400 -384.7904 -384.7904 0.0017622654 -0.0021790138 0.063211024 -0.055745214 -384.7904 0 1386500 -384.7904 -384.7904 -0.0040093247 -0.003252087 -0.0036652313 -0.0051106557 -384.7904 0 1386600 -384.7904 -384.7904 -2.3228578e-05 0.0011357644 -0.00022085633 -0.0009845938 -384.7904 0 1386700 -384.7904 -384.7904 4.7923028e-05 -2.7795587e-05 0.00032439588 -0.00015283121 -384.7904 0 1386800 -384.7904 -384.7904 0.00023944034 0.00018964756 0.00028705856 0.00024161491 -384.7904 0 1386900 -384.7904 -384.7904 -4.3174477e-08 -4.8285814e-08 -3.5319207e-08 -4.591841e-08 -384.7904 0 1386923 -384.7904 -384.7904 2.4122807e-09 3.6826835e-09 2.2062609e-09 1.3478977e-09 -384.7904 0 Loop time of 1.71019 on 1 procs for 1150 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.788281751 -384.790399393 -384.790399393 Force two-norm initial, final = 0.433069 9.66221e-12 Force max component initial, final = 0.4154 4.42942e-12 Final line search alpha, max atom move = 1 4.42942e-12 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4498 | 1.4498 | 1.4498 | 0.0 | 84.77 Neigh | 0.066195 | 0.066195 | 0.066195 | 0.0 | 3.87 Comm | 0.056402 | 0.056402 | 0.056402 | 0.0 | 3.30 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 0.07 Other | | 0.1364 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4113 ave 4113 max 4113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19390 ave 19390 max 19390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19390 Ave neighs/atom = 167.155 Neighbor list builds = 53 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386923 -384.81709 -384.81709 -83.877712 -64.914745 45.235927 -231.95432 -384.81709 0 1387000 -384.81824 -384.81824 7.8882636 9.687403 8.7376234 5.2397644 -384.81824 0 1387100 -384.81825 -384.81825 0.083575718 0.14510789 -0.010513046 0.11613231 -384.81825 0 1387200 -384.81825 -384.81825 0.0050330132 -0.020963183 0.0161056 0.019956623 -384.81825 0 1387266 -384.81825 -384.81825 0.038648904 0.06053389 0.025092342 0.03032048 -384.81825 0 Loop time of 0.402793 on 1 procs for 343 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.817092124 -384.818249322 -384.818249322 Force two-norm initial, final = 0.304695 8.69854e-05 Force max component initial, final = 0.279017 7.2807e-05 Final line search alpha, max atom move = 1 7.2807e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30748 | 0.30748 | 0.30748 | 0.0 | 76.34 Neigh | 0.02331 | 0.02331 | 0.02331 | 0.0 | 5.79 Comm | 0.010508 | 0.010508 | 0.010508 | 0.0 | 2.61 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.08 Other | | 0.06111 | | | 15.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387266 -384.83013 -384.83013 -37.940621 -89.792621 76.680211 -100.70945 -384.83013 0 1387300 -384.83064 -384.83064 -2.2044723 2.2439652 3.6998067 -12.557189 -384.83064 0 1387400 -384.83065 -384.83065 0.85556874 2.1802924 0.79059759 -0.40418375 -384.83065 0 1387500 -384.83065 -384.83065 0.66806386 0.217093 1.1358225 0.6512761 -384.83065 0 1387600 -384.83065 -384.83065 1.0353008 0.70163473 0.13627015 2.2679977 -384.83065 0 1387700 -384.83065 -384.83065 0.030788489 0.15447985 -0.01542681 -0.046687571 -384.83065 0 1387800 -384.83065 -384.83065 0.016867887 0.00062619295 0.030192239 0.019785228 -384.83065 0 1387900 -384.83065 -384.83065 0.00035183343 0.00018046738 0.00087235737 2.6755439e-06 -384.83065 0 1388000 -384.83065 -384.83065 -5.0894455e-06 -8.7716312e-06 5.5542666e-07 -7.0521321e-06 -384.83065 0 1388052 -384.83065 -384.83065 -8.0819574e-09 -6.631902e-08 -3.3762662e-08 7.5835809e-08 -384.83065 0 Loop time of 0.868924 on 1 procs for 786 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.830132755 -384.830654057 -384.830654057 Force two-norm initial, final = 0.189982 1.33694e-10 Force max component initial, final = 0.121128 9.12159e-11 Final line search alpha, max atom move = 1 9.12159e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76406 | 0.76406 | 0.76406 | 0.0 | 87.93 Neigh | 0.015167 | 0.015167 | 0.015167 | 0.0 | 1.75 Comm | 0.022156 | 0.022156 | 0.022156 | 0.0 | 2.55 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.09 Other | | 0.06662 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 1388052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388052 -384.82746 -384.82746 8.0798069 -108.42313 102.6425 30.020054 -384.82746 0 1388100 -384.82752 -384.82752 -2.5827302 6.3690247 -13.340302 -0.77691299 -384.82752 0 1388200 -384.82752 -384.82752 0.083099805 -0.18048901 0.29444421 0.13534421 -384.82752 0 1388300 -384.82752 -384.82752 0.066264069 0.082355932 0.042526374 0.0739099 -384.82752 0 1388400 -384.82752 -384.82752 -0.00041755473 -0.00038612403 -0.00041426266 -0.00045227751 -384.82752 0 1388480 -384.82752 -384.82752 5.2885985e-09 5.6084927e-09 5.0720182e-09 5.1852847e-09 -384.82752 0 Loop time of 0.446417 on 1 procs for 428 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.82746138 -384.827519294 -384.827519294 Force two-norm initial, final = 0.18381 3.59346e-11 Force max component initial, final = 0.130398 6.86341e-12 Final line search alpha, max atom move = 1 6.86341e-12 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39241 | 0.39241 | 0.39241 | 0.0 | 87.90 Neigh | 0.0057571 | 0.0057571 | 0.0057571 | 0.0 | 1.29 Comm | 0.011397 | 0.011397 | 0.011397 | 0.0 | 2.55 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.10 Other | | 0.03634 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388480 -384.81111 -384.81111 48.835463 -115.42209 119.08799 142.84048 -384.81111 0 1388484 -384.81116 -384.81116 -13.241522 3.4755132 -14.001456 -29.198623 -384.81116 0 Loop time of 0.021668 on 1 procs for 4 steps with 116 atoms 110.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.811110929 -384.81116359 -384.81116359 Force two-norm initial, final = 0.267633 0.0614652 Force max component initial, final = 0.171793 0.035113 Final line search alpha, max atom move = 3.15756e-06 1.10871e-07 Iterations, force evaluations = 4 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017799 | 0.017799 | 0.017799 | 0.0 | 82.14 Neigh | 0.0015993 | 0.0015993 | 0.0015993 | 0.0 | 7.38 Comm | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.09 Other | | 0.00161 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388484 -384.78429 -384.78429 68.123495 -117.45431 118.55123 203.27357 -384.78429 0 1388500 -384.78588 -384.78588 -62.494313 -39.934398 -111.73032 -35.818216 -384.78588 0 1388600 -384.78616 -384.78616 3.8191287 3.7854356 3.7982935 3.873657 -384.78616 0 1388700 -384.78618 -384.78618 0.22452484 0.22538825 0.23356614 0.21462015 -384.78618 0 1388800 -384.78618 -384.78618 -0.0072393174 -0.04967978 0.016344279 0.011617549 -384.78618 0 1388900 -384.78618 -384.78618 -0.047949676 -0.014503719 -0.050841284 -0.078504025 -384.78618 0 1389000 -384.78618 -384.78618 0.0022721679 0.0021801626 0.0022848009 0.0023515401 -384.78618 0 1389074 -384.78618 -384.78618 -1.2370434e-05 -0.00027519379 -0.00019783017 0.00043591266 -384.78618 0 Loop time of 0.825706 on 1 procs for 590 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.784291255 -384.786183096 -384.786183096 Force two-norm initial, final = 0.339804 7.10359e-07 Force max component initial, final = 0.244495 5.24262e-07 Final line search alpha, max atom move = 1 5.24262e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71026 | 0.71026 | 0.71026 | 0.0 | 86.02 Neigh | 0.048968 | 0.048968 | 0.048968 | 0.0 | 5.93 Comm | 0.017521 | 0.017521 | 0.017521 | 0.0 | 2.12 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.07 Other | | 0.04831 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 77 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389074 -384.81168 -384.81168 -79.705912 -26.232297 13.195994 -226.08143 -384.81168 0 1389100 -384.81272 -384.81272 -1.8627243 0.052365198 -1.3722226 -4.2683156 -384.81272 0 1389200 -384.81278 -384.81278 1.4694802 -1.07359 5.5085173 -0.026486604 -384.81278 0 1389300 -384.81278 -384.81278 -0.25697336 -0.24272566 -0.36161244 -0.16658199 -384.81278 0 1389400 -384.81278 -384.81278 -0.077631552 -0.089569768 -0.035691281 -0.10763361 -384.81278 0 1389500 -384.81278 -384.81278 -0.0007356059 0.0013136355 0.0010346455 -0.0045550987 -384.81278 0 Loop time of 0.444143 on 1 procs for 426 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.811684986 -384.812778853 -384.812778853 Force two-norm initial, final = 0.284087 9.92879e-06 Force max component initial, final = 0.271956 5.48007e-06 Final line search alpha, max atom move = 1 5.48007e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37269 | 0.37269 | 0.37269 | 0.0 | 83.91 Neigh | 0.020978 | 0.020978 | 0.020978 | 0.0 | 4.72 Comm | 0.012975 | 0.012975 | 0.012975 | 0.0 | 2.92 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.09 Other | | 0.037 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389500 -384.78521 -384.78521 84.690516 -123.33632 136.08259 241.32528 -384.78521 0 1389590 -384.78602 -384.78602 0.080466624 6.632322 -0.98380729 -5.4071149 -384.78602 0 Loop time of 0.120266 on 1 procs for 90 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 = -384.785213905 -384.786022603 -384.786022603 Force two-norm initial, final = 0.373258 0.0106118 Force max component initial, final = 0.290258 0.00798055 Final line search alpha, max atom move = 6.10352e-05 4.87094e-07 Iterations, force evaluations = 90 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08763 | 0.08763 | 0.08763 | 0.0 | 72.86 Neigh | 0.019802 | 0.019802 | 0.019802 | 0.0 | 16.46 Comm | 0.0042281 | 0.0042281 | 0.0042281 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.07 Other | | 0.008518 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1389590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389590 -384.75617 -384.75617 93.510194 -102.67908 127.61652 255.59314 -384.75617 0 1389600 -384.7569 -384.7569 -30.638924 57.225766 -14.446997 -134.69554 -384.7569 0 1389700 -384.75721 -384.75721 2.9010753 3.7114093 1.9823803 3.0094361 -384.75721 0 1389800 -384.75721 -384.75721 0.070015081 0.57620717 -1.0410907 0.67492873 -384.75721 0 1389900 -384.75721 -384.75721 0.14603571 0.07953857 0.2860679 0.072500666 -384.75721 0 1390000 -384.75721 -384.75721 0.048451922 0.073935731 0.011811845 0.059608189 -384.75721 0 1390100 -384.75721 -384.75721 -0.022912426 -0.048963159 -0.023103949 0.0033298276 -384.75721 0 1390200 -384.75721 -384.75721 -1.5329207e-05 2.0398977e-06 -2.277986e-05 -2.5247658e-05 -384.75721 0 1390300 -384.75721 -384.75721 -4.0425021e-06 -2.3762217e-06 -3.926374e-06 -5.8249106e-06 -384.75721 0 1390400 -384.75721 -384.75721 1.1236237e-08 1.1197689e-08 1.0403714e-08 1.2107309e-08 -384.75721 0 1390417 -384.75721 -384.75721 -9.7407501e-09 -2.4221736e-08 -3.6046428e-08 3.1045913e-08 -384.75721 0 Loop time of 0.953568 on 1 procs for 827 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 = -384.756166854 -384.757210426 -384.757210426 Force two-norm initial, final = 0.374993 6.44951e-11 Force max component initial, final = 0.307455 4.33609e-11 Final line search alpha, max atom move = 1 4.33609e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80947 | 0.80947 | 0.80947 | 0.0 | 84.89 Neigh | 0.033746 | 0.033746 | 0.033746 | 0.0 | 3.54 Comm | 0.023753 | 0.023753 | 0.023753 | 0.0 | 2.49 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.08 Other | | 0.08563 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390417 -384.72929 -384.72929 88.527122 -93.118862 111.23116 247.46907 -384.72929 0 1390500 -384.73012 -384.73012 -1.2029902 -0.93319356 -1.9600209 -0.7157562 -384.73012 0 1390600 -384.73013 -384.73013 -0.13648796 0.39932954 -0.8129059 0.0041124617 -384.73013 0 1390700 -384.73013 -384.73013 -0.34523497 -0.43114705 -0.4855998 -0.11895805 -384.73013 0 1390800 -384.73013 -384.73013 -0.11525651 -0.64234819 -0.040500708 0.33707938 -384.73013 0 1390900 -384.73013 -384.73013 0.0040916073 0.0039728962 0.002816248 0.0054856777 -384.73013 0 1391000 -384.73013 -384.73013 1.0277074e-05 -3.1425134e-05 -6.3737945e-06 6.8630151e-05 -384.73013 0 1391054 -384.73013 -384.73013 2.1137437e-05 2.0607842e-05 2.1123473e-05 2.1680997e-05 -384.73013 0 Loop time of 0.71631 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.729289476 -384.730130799 -384.730130799 Force two-norm initial, final = 0.354408 5.37359e-08 Force max component initial, final = 0.297723 2.60808e-08 Final line search alpha, max atom move = 1 2.60808e-08 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61105 | 0.61105 | 0.61105 | 0.0 | 85.31 Neigh | 0.020611 | 0.020611 | 0.020611 | 0.0 | 2.88 Comm | 0.020397 | 0.020397 | 0.020397 | 0.0 | 2.85 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.10 Other | | 0.06342 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391054 -384.70623 -384.70623 76.879206 -73.70822 90.485907 213.85993 -384.70623 0 1391100 -384.70684 -384.70684 3.5553043 3.5856205 2.0407986 5.0394937 -384.70684 0 1391200 -384.70686 -384.70686 -0.025599849 0.0085967083 0.044544905 -0.12994116 -384.70686 0 1391300 -384.70686 -384.70686 0.014332581 0.028251125 0.026909243 -0.012162626 -384.70686 0 1391400 -384.70686 -384.70686 -0.0059620016 -0.016991407 -0.043150766 0.042256168 -384.70686 0 1391500 -384.70686 -384.70686 -6.3666696e-06 9.2936325e-05 -0.00013877564 2.6739309e-05 -384.70686 0 1391600 -384.70686 -384.70686 -2.1398883e-07 -9.4482991e-07 -6.2609319e-07 9.2895661e-07 -384.70686 0 1391700 -384.70686 -384.70686 3.5068832e-09 -1.3723527e-08 7.2847496e-09 1.6959427e-08 -384.70686 0 1391706 -384.70686 -384.70686 2.2204603e-10 -1.0422036e-10 -5.2383981e-10 1.2941983e-09 -384.70686 0 Loop time of 0.722279 on 1 procs for 652 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.706233244 -384.706857336 -384.706857336 Force two-norm initial, final = 0.301238 4.7921e-12 Force max component initial, final = 0.257323 1.55707e-12 Final line search alpha, max atom move = 1 1.55707e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61092 | 0.61092 | 0.61092 | 0.0 | 84.58 Neigh | 0.027685 | 0.027685 | 0.027685 | 0.0 | 3.83 Comm | 0.020752 | 0.020752 | 0.020752 | 0.0 | 2.87 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.09 Other | | 0.06208 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391706 -384.68833 -384.68833 60.635042 -51.748128 67.382682 166.27057 -384.68833 0 1391800 -384.6887 -384.6887 -5.2106752 -0.25583652 -9.8528108 -5.5233782 -384.6887 0 1391900 -384.6887 -384.6887 -0.0052682118 0.00090038452 0.029423612 -0.046128631 -384.6887 0 1392000 -384.6887 -384.6887 0.020232589 -0.037892741 0.090645555 0.0079449531 -384.6887 0 1392100 -384.6887 -384.6887 -0.01699607 0.022372881 -0.019488595 -0.053872496 -384.6887 0 1392200 -384.6887 -384.6887 -6.4570633e-05 -0.00049826114 0.00062828436 -0.00032373512 -384.6887 0 1392300 -384.6887 -384.6887 -1.136151e-05 -1.3584219e-05 -9.8551971e-06 -1.0645114e-05 -384.6887 0 1392400 -384.6887 -384.6887 -2.6400071e-06 -7.4266849e-07 -4.0029502e-06 -3.1744025e-06 -384.6887 0 1392495 -384.6887 -384.6887 -6.0019974e-09 -1.1760198e-08 -2.0883326e-09 -4.1574618e-09 -384.6887 0 Loop time of 0.836914 on 1 procs for 789 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 = -384.688330972 -384.688704338 -384.688704338 Force two-norm initial, final = 0.230932 1.69112e-11 Force max component initial, final = 0.200085 1.41548e-11 Final line search alpha, max atom move = 1 1.41548e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72208 | 0.72208 | 0.72208 | 0.0 | 86.28 Neigh | 0.017523 | 0.017523 | 0.017523 | 0.0 | 2.09 Comm | 0.023309 | 0.023309 | 0.023309 | 0.0 | 2.79 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.10 Other | | 0.07306 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392495 -384.67658 -384.67658 40.45546 -28.911693 43.505302 106.77277 -384.67658 0 1392500 -384.67665 -384.67665 7.9844752 -43.303387 -96.890675 164.14749 -384.67665 0 1392600 -384.67674 -384.67674 2.1906524 0.56083542 1.0614949 4.949627 -384.67674 0 1392700 -384.67674 -384.67674 -0.031626979 -0.10206774 0.082232305 -0.075045507 -384.67674 0 1392800 -384.67674 -384.67674 -0.010727137 0.035616899 -0.012356964 -0.055441346 -384.67674 0 1392853 -384.67674 -384.67674 0.015763083 0.013573278 0.017128319 0.016587653 -384.67674 0 Loop time of 0.373824 on 1 procs for 358 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 = -384.67657998 -384.67673743 -384.67673743 Force two-norm initial, final = 0.147138 3.63854e-05 Force max component initial, final = 0.128499 2.06144e-05 Final line search alpha, max atom move = 1 2.06144e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31888 | 0.31888 | 0.31888 | 0.0 | 85.30 Neigh | 0.011804 | 0.011804 | 0.011804 | 0.0 | 3.16 Comm | 0.010663 | 0.010663 | 0.010663 | 0.0 | 2.85 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.03 Modify | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.09 Other | | 0.03205 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1392853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392853 -384.6725 -384.6725 14.192548 -11.988899 15.622106 38.944438 -384.6725 0 1392900 -384.67253 -384.67253 1.5245625 0.91282522 -1.9656918 5.626554 -384.67253 0 1393000 -384.67253 -384.67253 0.52055029 1.0223614 0.18983278 0.34945673 -384.67253 0 1393100 -384.67253 -384.67253 0.0085485886 -0.010999331 0.039400357 -0.0027552603 -384.67253 0 1393200 -384.67253 -384.67253 -0.028545035 -0.018896396 -0.035537881 -0.031200827 -384.67253 0 1393204 -384.67253 -384.67253 0.010056335 0.024886571 0.0045275585 0.00075487692 -384.67253 0 Loop time of 0.390201 on 1 procs for 351 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.672500811 -384.672526612 -384.672526612 Force two-norm initial, final = 0.0543563 4.24889e-05 Force max component initial, final = 0.0468719 2.99539e-05 Final line search alpha, max atom move = 1 2.99539e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33865 | 0.33865 | 0.33865 | 0.0 | 86.79 Neigh | 0.005578 | 0.005578 | 0.005578 | 0.0 | 1.43 Comm | 0.01068 | 0.01068 | 0.01068 | 0.0 | 2.74 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.10 Other | | 0.03483 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 1393204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393204 -384.67551 -384.67551 -9.5988775 8.4209945 -10.004882 -27.212745 -384.67551 0 1393300 -384.67552 -384.67552 -0.34659221 -0.081647793 -1.2373571 0.27922822 -384.67552 0 1393400 -384.67552 -384.67552 -0.67982309 -1.1036574 -0.88535213 -0.050459782 -384.67552 0 1393500 -384.67552 -384.67552 -0.47591869 -0.88583836 -0.39494705 -0.14697068 -384.67552 0 1393600 -384.67552 -384.67552 -0.053460935 0.05564254 -0.084039537 -0.13198581 -384.67552 0 1393700 -384.67552 -384.67552 -2.2152146e-06 -0.00019749292 0.00014269246 4.8154818e-05 -384.67552 0 1393800 -384.67552 -384.67552 3.9535678e-07 -1.9919482e-06 3.8533893e-06 -6.7537067e-07 -384.67552 0 1393900 -384.67552 -384.67552 -7.1096532e-07 -1.3142709e-06 -6.5633652e-07 -1.6228852e-07 -384.67552 0 1393950 -384.67552 -384.67552 5.7923175e-09 -2.7647846e-09 3.1299672e-08 -1.1157935e-08 -384.67552 0 Loop time of 0.821511 on 1 procs for 746 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.675506772 -384.675521322 -384.675521322 Force two-norm initial, final = 0.0377689 4.96561e-11 Force max component initial, final = 0.0327529 3.76715e-11 Final line search alpha, max atom move = 1 3.76715e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72259 | 0.72259 | 0.72259 | 0.0 | 87.96 Neigh | 0.0019579 | 0.0019579 | 0.0019579 | 0.0 | 0.24 Comm | 0.022347 | 0.022347 | 0.022347 | 0.0 | 2.72 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.10 Other | | 0.07369 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393950 -384.68584 -384.68584 -34.03425 26.106678 -36.579459 -91.62997 -384.68584 0 1394000 -384.68595 -384.68595 1.3839835 -3.2185363 1.2937513 6.0767356 -384.68595 0 1394100 -384.68596 -384.68596 0.20586392 0.13444877 0.19522488 0.2879181 -384.68596 0 1394200 -384.68596 -384.68596 0.29453898 -0.029066889 0.54738851 0.36529533 -384.68596 0 1394300 -384.68596 -384.68596 0.1163829 -0.029174186 0.20355761 0.17476528 -384.68596 0 1394400 -384.68596 -384.68596 0.00022085249 0.0003624414 -0.00032205062 0.0006221667 -384.68596 0 1394500 -384.68596 -384.68596 9.9946977e-06 -2.2240744e-07 6.7465285e-06 2.3459972e-05 -384.68596 0 1394600 -384.68596 -384.68596 4.6409125e-07 -2.1755867e-07 7.7715447e-07 8.3267796e-07 -384.68596 0 1394690 -384.68596 -384.68596 2.1453064e-08 -1.5635363e-09 5.9501666e-09 5.997256e-08 -384.68596 0 Loop time of 1.20885 on 1 procs for 740 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.685836508 -384.685956337 -384.685956337 Force two-norm initial, final = 0.126341 1.25107e-10 Force max component initial, final = 0.110283 7.21836e-11 Final line search alpha, max atom move = 1 7.21836e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0165 | 1.0165 | 1.0165 | 0.0 | 84.09 Neigh | 0.013798 | 0.013798 | 0.013798 | 0.0 | 1.14 Comm | 0.022348 | 0.022348 | 0.022348 | 0.0 | 1.85 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.07 Other | | 0.1552 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394690 -384.70237 -384.70237 -53.634968 47.586434 -59.260977 -149.23036 -384.70237 0 1394700 -384.7026 -384.7026 8.1902367 1.8234297 7.0147416 15.732539 -384.7026 0 1394800 -384.70268 -384.70268 -2.9158069 -5.9220269 -1.7089501 -1.1164438 -384.70268 0 1394900 -384.70269 -384.70269 0.051306139 0.26713797 -0.059274755 -0.053944803 -384.70269 0 1395000 -384.70269 -384.70269 0.085075908 0.10210586 0.17852886 -0.025407001 -384.70269 0 1395100 -384.70269 -384.70269 -0.011368545 -0.013761576 -0.013181361 -0.0071626989 -384.70269 0 1395200 -384.70269 -384.70269 -3.3539174e-07 -1.5918867e-07 -4.306236e-07 -4.1636295e-07 -384.70269 0 1395300 -384.70269 -384.70269 2.5891745e-07 2.048016e-07 2.8569885e-07 2.8625191e-07 -384.70269 0 1395399 -384.70269 -384.70269 7.3880112e-10 8.2877628e-09 1.66111e-09 -7.7324694e-09 -384.70269 0 Loop time of 1.14789 on 1 procs for 709 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.702370259 -384.702685557 -384.702685557 Force two-norm initial, final = 0.207134 1.39665e-11 Force max component initial, final = 0.179599 9.97244e-12 Final line search alpha, max atom move = 1 9.97244e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0112 | 1.0112 | 1.0112 | 0.0 | 88.09 Neigh | 0.045566 | 0.045566 | 0.045566 | 0.0 | 3.97 Comm | 0.021773 | 0.021773 | 0.021773 | 0.0 | 1.90 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.07 Other | | 0.0684 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395399 -384.72453 -384.72453 -70.87199 66.424483 -81.493255 -197.5472 -384.72453 0 1395400 -384.72456 -384.72456 75.163398 140.54828 60.42724 24.514677 -384.72456 0 1395500 -384.72509 -384.72509 3.5136203 19.154838 -15.308715 6.6947376 -384.72509 0 1395600 -384.72509 -384.72509 0.11897426 0.77440079 -0.084478422 -0.33299958 -384.72509 0 1395700 -384.72509 -384.72509 -0.12836014 0.13850202 -0.3937012 -0.12988123 -384.72509 0 1395800 -384.72509 -384.72509 -0.0034884123 -0.0034477092 -0.0040741545 -0.002943373 -384.72509 0 1395900 -384.72509 -384.72509 -9.5806786e-06 -9.5463966e-06 -9.9763231e-06 -9.2193162e-06 -384.72509 0 1395937 -384.72509 -384.72509 -4.3189184e-07 -8.0554258e-07 -7.4463315e-07 2.5450019e-07 -384.72509 0 Loop time of 0.732937 on 1 procs for 538 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.724534617 -384.725092954 -384.725092954 Force two-norm initial, final = 0.276656 1.43357e-09 Force max component initial, final = 0.237728 9.69132e-10 Final line search alpha, max atom move = 1 9.69132e-10 Iterations, force evaluations = 538 1075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56752 | 0.56752 | 0.56752 | 0.0 | 77.43 Neigh | 0.096189 | 0.096189 | 0.096189 | 0.0 | 13.12 Comm | 0.017428 | 0.017428 | 0.017428 | 0.0 | 2.38 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.09 Other | | 0.05103 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 57 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395937 -384.75056 -384.75056 -81.447064 86.233189 -101.1639 -229.41048 -384.75056 0 1396000 -384.75166 -384.75166 2.5056311 -5.6215675 -5.7189592 18.85742 -384.75166 0 1396100 -384.75168 -384.75168 0.016389294 0.041635755 -0.01191748 0.019449606 -384.75168 0 1396200 -384.75168 -384.75168 -0.051674323 -0.034873635 -0.048728667 -0.071420666 -384.75168 0 1396300 -384.75168 -384.75168 0.060160049 0.23025049 -0.1633445 0.11357415 -384.75168 0 1396400 -384.75168 -384.75168 1.2815737e-06 2.1260184e-05 -4.0716221e-06 -1.3343841e-05 -384.75168 0 1396500 -384.75168 -384.75168 1.2795149e-06 1.0359588e-06 1.429721e-06 1.372865e-06 -384.75168 0 1396579 -384.75168 -384.75168 1.0761009e-09 1.6227936e-09 2.8070383e-10 1.3248054e-09 -384.75168 0 Loop time of 0.991233 on 1 procs for 642 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.750564526 -384.751678649 -384.751678649 Force two-norm initial, final = 0.327607 3.62351e-12 Force max component initial, final = 0.276041 1.952e-12 Final line search alpha, max atom move = 1 1.952e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87048 | 0.87048 | 0.87048 | 0.0 | 87.82 Neigh | 0.043798 | 0.043798 | 0.043798 | 0.0 | 4.42 Comm | 0.019729 | 0.019729 | 0.019729 | 0.0 | 1.99 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.07 Other | | 0.05642 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396579 -384.77902 -384.77902 -86.273654 102.01664 -116.97119 -243.86641 -384.77902 0 1396600 -384.77981 -384.77981 -7.6457802 57.670859 -18.975994 -61.632206 -384.77981 0 1396700 -384.77991 -384.77991 -1.2017205 -1.0167951 -3.2699793 0.68161276 -384.77991 0 1396800 -384.77991 -384.77991 1.4599757 2.6638154 1.3933234 0.32278827 -384.77991 0 1396900 -384.77991 -384.77991 0.13970922 0.21593485 0.014272222 0.18892059 -384.77991 0 1397000 -384.77991 -384.77991 -0.074567838 -0.073086758 -0.034749902 -0.11586685 -384.77991 0 1397100 -384.77991 -384.77991 -0.00045188012 -0.00064771557 -0.00047545361 -0.00023247119 -384.77991 0 1397200 -384.77991 -384.77991 -5.2831461e-06 1.7632933e-06 -1.8825923e-05 1.2131911e-06 -384.77991 0 1397300 -384.77991 -384.77991 -4.4971243e-07 -4.7032672e-07 -3.7877309e-07 -5.0003748e-07 -384.77991 0 1397368 -384.77991 -384.77991 1.1856348e-09 1.6874682e-09 -3.1382423e-10 2.1832606e-09 -384.77991 0 Loop time of 0.783713 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.779024736 -384.779913022 -384.779913022 Force two-norm initial, final = 0.356776 7.02169e-12 Force max component initial, final = 0.293398 2.62703e-12 Final line search alpha, max atom move = 1 2.62703e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67299 | 0.67299 | 0.67299 | 0.0 | 85.87 Neigh | 0.023383 | 0.023383 | 0.023383 | 0.0 | 2.98 Comm | 0.021683 | 0.021683 | 0.021683 | 0.0 | 2.77 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.09 Other | | 0.06475 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397368 -384.80641 -384.80641 -82.435333 114.64559 -127.59345 -234.35814 -384.80641 0 1397400 -384.80717 -384.80717 -3.3429091 5.3950336 -14.728971 -0.69479006 -384.80717 0 1397500 -384.80724 -384.80724 1.3801441 0.47232916 3.065888 0.60221521 -384.80724 0 1397600 -384.80724 -384.80724 0.74645723 0.96811317 1.7150887 -0.44383024 -384.80724 0 1397700 -384.80724 -384.80724 0.08116934 0.12310566 -0.053738502 0.17414086 -384.80724 0 1397800 -384.80724 -384.80724 0.00050081871 -0.0016432755 0.0020078051 0.0011379266 -384.80724 0 1397900 -384.80724 -384.80724 1.5756215e-07 -8.5120212e-06 3.6688724e-05 -2.7704016e-05 -384.80724 0 1398000 -384.80724 -384.80724 -9.7044867e-10 7.5474468e-10 -3.6547854e-09 -1.1305304e-11 -384.80724 0 1398050 -384.80724 -384.80724 -4.2420355e-09 -4.8035599e-09 -5.144848e-09 -2.7776985e-09 -384.80724 0 Loop time of 0.732955 on 1 procs for 682 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.806411189 -384.807244404 -384.807244404 Force two-norm initial, final = 0.357669 1.16071e-11 Force max component initial, final = 0.281921 6.18923e-12 Final line search alpha, max atom move = 1 6.18923e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63298 | 0.63298 | 0.63298 | 0.0 | 86.36 Neigh | 0.022473 | 0.022473 | 0.022473 | 0.0 | 3.07 Comm | 0.019423 | 0.019423 | 0.019423 | 0.0 | 2.65 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.09 Other | | 0.0573 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398050 -384.82959 -384.82959 -68.763424 120.03526 -132.34366 -193.98188 -384.82959 0 1398100 -384.83015 -384.83015 -7.7392575 -34.026485 8.6287488 2.1799638 -384.83015 0 1398200 -384.83018 -384.83018 0.1400483 0.83227473 -0.2976813 -0.11444853 -384.83018 0 1398300 -384.83018 -384.83018 -0.13007521 -0.26383324 -0.40835082 0.28195841 -384.83018 0 1398400 -384.83018 -384.83018 0.045183006 0.12475385 -0.069464699 0.080259866 -384.83018 0 1398500 -384.83018 -384.83018 2.3143903e-05 -0.00018907678 0.00054973689 -0.0002912284 -384.83018 0 1398600 -384.83018 -384.83018 3.8002921e-06 2.6068889e-06 3.209449e-06 5.5845384e-06 -384.83018 0 1398610 -384.83018 -384.83018 1.9960795e-07 1.7693939e-07 1.100497e-07 3.1183476e-07 -384.83018 0 Loop time of 0.846724 on 1 procs for 560 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.829592127 -384.830181731 -384.830181731 Force two-norm initial, final = 0.323531 5.7907e-10 Force max component initial, final = 0.233322 3.75117e-10 Final line search alpha, max atom move = 1 3.75117e-10 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70758 | 0.70758 | 0.70758 | 0.0 | 83.57 Neigh | 0.033752 | 0.033752 | 0.033752 | 0.0 | 3.99 Comm | 0.028612 | 0.028612 | 0.028612 | 0.0 | 3.38 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.04 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.07 Other | | 0.07586 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398610 -384.84354 -384.84354 -40.051874 122.00159 -127.39429 -114.76292 -384.84354 0 1398700 -384.84378 -384.84378 5.6863827 3.6617107 -7.0111007 20.408538 -384.84378 0 1398800 -384.84378 -384.84378 -0.046538085 0.14161056 0.84236086 -1.1235857 -384.84378 0 1398900 -384.84378 -384.84378 0.13908688 -0.068293006 0.26058832 0.22496533 -384.84378 0 1399000 -384.84378 -384.84378 -2.7754805e-05 1.579307e-05 -7.3720865e-05 -2.5336621e-05 -384.84378 0 1399089 -384.84378 -384.84378 -8.1446522e-09 -2.1144606e-08 -8.3889548e-09 5.099604e-09 -384.84378 0 Loop time of 0.732966 on 1 procs for 479 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.843536449 -384.843780572 -384.843780572 Force two-norm initial, final = 0.256103 3.67378e-11 Force max component initial, final = 0.153215 2.54214e-11 Final line search alpha, max atom move = 1 2.54214e-11 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64056 | 0.64056 | 0.64056 | 0.0 | 87.39 Neigh | 0.026777 | 0.026777 | 0.026777 | 0.0 | 3.65 Comm | 0.014136 | 0.014136 | 0.014136 | 0.0 | 1.93 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.06 Other | | 0.05098 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399089 -384.84412 -384.84412 0.17099506 116.84057 -112.0455 -4.2820857 -384.84412 0 1399100 -384.84417 -384.84417 7.4830689 7.2203565 19.273812 -4.0449615 -384.84417 0 1399200 -384.84417 -384.84417 0.52618625 0.63289919 0.35004964 0.59560991 -384.84417 0 1399300 -384.84417 -384.84417 -0.0041378152 -0.0081412397 0.013701801 -0.017974006 -384.84417 0 1399344 -384.84417 -384.84417 -0.044395648 -0.048869146 -0.047747037 -0.036570762 -384.84417 0 Loop time of 0.397169 on 1 procs for 255 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.844124735 -384.84417407 -384.84417407 Force two-norm initial, final = 0.195109 9.48415e-05 Force max component initial, final = 0.140514 5.87572e-05 Final line search alpha, max atom move = 1 5.87572e-05 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3649 | 0.3649 | 0.3649 | 0.0 | 91.87 Neigh | 0.0024009 | 0.0024009 | 0.0024009 | 0.0 | 0.60 Comm | 0.0069957 | 0.0069957 | 0.0069957 | 0.0 | 1.76 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.08 Other | | 0.02251 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399344 -384.82865 -384.82865 48.560735 103.67659 -89.251572 131.25718 -384.82865 0 1399400 -384.82891 -384.82891 4.077782 3.3817551 5.810002 3.0415888 -384.82891 0 1399500 -384.82892 -384.82892 2.9683481 4.996479 2.2727958 1.6357694 -384.82892 0 1399600 -384.82892 -384.82892 -0.18435518 -0.36654074 -0.13690895 -0.049615837 -384.82892 0 1399700 -384.82892 -384.82892 0.00042886868 0.073455753 0.022319602 -0.094488749 -384.82892 0 1399800 -384.82892 -384.82892 -0.0011353576 -0.0025434877 -0.0034865259 0.0026239409 -384.82892 0 1399900 -384.82892 -384.82892 -0.0001297726 -0.00015526466 -0.00013056351 -0.00010348962 -384.82892 0 1400000 -384.82892 -384.82892 -6.3439299e-06 -7.8361929e-06 -4.6716263e-06 -6.5239705e-06 -384.82892 0 1400100 -384.82892 -384.82892 6.3564832e-08 6.1273657e-08 3.3980403e-08 9.5440436e-08 -384.82892 0 1400164 -384.82892 -384.82892 3.5116983e-09 -4.8158682e-10 1.2897992e-08 -1.88131e-09 -384.82892 0 Loop time of 1.00891 on 1 procs for 820 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.82864631 -384.828923476 -384.828923476 Force two-norm initial, final = 0.23238 1.9456e-11 Force max component initial, final = 0.157852 1.55155e-11 Final line search alpha, max atom move = 1 1.55155e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88792 | 0.88792 | 0.88792 | 0.0 | 88.01 Neigh | 0.018387 | 0.018387 | 0.018387 | 0.0 | 1.82 Comm | 0.024569 | 0.024569 | 0.024569 | 0.0 | 2.44 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.09 Other | | 0.077 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400164 -384.79788 -384.79788 95.058884 77.145922 -60.076089 268.10682 -384.79788 0 1400200 -384.79884 -384.79884 4.0010453 10.127671 -0.06224917 1.9377137 -384.79884 0 1400300 -384.7989 -384.7989 0.34454765 -1.5303347 -2.2371874 4.8011651 -384.7989 0 1400400 -384.7989 -384.7989 1.1544529 2.1804169 0.94513417 0.33780751 -384.7989 0 1400500 -384.7989 -384.7989 -0.60695353 -0.88247709 -0.76201564 -0.17636786 -384.7989 0 1400600 -384.7989 -384.7989 -0.00080222325 -0.0060304451 -0.0099992101 0.013622985 -384.7989 0 1400700 -384.7989 -384.7989 4.6778541e-06 -4.7624333e-06 9.8631498e-06 8.9328458e-06 -384.7989 0 1400728 -384.7989 -384.7989 -4.36235e-05 -3.4722985e-05 -5.3741405e-05 -4.2406111e-05 -384.7989 0 Loop time of 0.736982 on 1 procs for 564 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.79788032 -384.798904993 -384.798904993 Force two-norm initial, final = 0.354859 9.27353e-08 Force max component initial, final = 0.32245 6.4653e-08 Final line search alpha, max atom move = 1 6.4653e-08 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62893 | 0.62893 | 0.62893 | 0.0 | 85.34 Neigh | 0.022542 | 0.022542 | 0.022542 | 0.0 | 3.06 Comm | 0.017617 | 0.017617 | 0.017617 | 0.0 | 2.39 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.08 Other | | 0.06716 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400728 -384.75325 -384.75325 140.72339 52.717454 -29.714134 399.16684 -384.75325 0 1400800 -384.75536 -384.75536 -10.514997 -8.8262298 -4.7389281 -17.979832 -384.75536 0 1400900 -384.7554 -384.7554 2.13354 2.3912043 1.7003812 2.3090346 -384.7554 0 1401000 -384.7554 -384.7554 0.49312581 0.43236665 1.0204269 0.026583838 -384.7554 0 1401100 -384.7554 -384.7554 -0.043904582 -0.13931531 0.043917614 -0.03631605 -384.7554 0 1401151 -384.7554 -384.7554 0.048335812 0.052888108 0.022847189 0.06927214 -384.7554 0 Loop time of 0.527381 on 1 procs for 423 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.753252096 -384.755399954 -384.755399954 Force two-norm initial, final = 0.503138 0.000126952 Force max component initial, final = 0.480138 8.33073e-05 Final line search alpha, max atom move = 1 8.33073e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44878 | 0.44878 | 0.44878 | 0.0 | 85.10 Neigh | 0.025611 | 0.025611 | 0.025611 | 0.0 | 4.86 Comm | 0.013758 | 0.013758 | 0.013758 | 0.0 | 2.61 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.09 Other | | 0.03868 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401151 -384.69935 -384.69935 174.81874 27.152525 -1.9885033 499.2922 -384.69935 0 1401200 -384.7025 -384.7025 -6.4367672 -16.142723 -11.023118 7.8555388 -384.7025 0 1401300 -384.7026 -384.7026 -0.041009269 -0.083502907 0.073824244 -0.11334914 -384.7026 0 1401400 -384.7026 -384.7026 0.1362658 0.32651876 -0.038731523 0.12101016 -384.7026 0 1401500 -384.7026 -384.7026 0.10733012 0.23405297 -0.23744315 0.32538054 -384.7026 0 1401600 -384.7026 -384.7026 0.12790619 0.2522549 0.14088971 -0.0094260427 -384.7026 0 1401700 -384.7026 -384.7026 0.015650641 0.072151565 -0.016987581 -0.0082120604 -384.7026 0 1401800 -384.7026 -384.7026 0.071747235 0.10934922 0.042629157 0.063263328 -384.7026 0 1401900 -384.7026 -384.7026 0.010355699 0.01970554 0.013263655 -0.0019020977 -384.7026 0 1402000 -384.7026 -384.7026 0.00022938141 -0.0010043624 0.0023271559 -0.00063464922 -384.7026 0 1402100 -384.7026 -384.7026 3.3243032e-05 2.7285782e-05 2.4771116e-05 4.7672199e-05 -384.7026 0 1402111 -384.7026 -384.7026 -1.6904849e-05 -2.7072706e-05 -1.5240329e-05 -8.4015111e-06 -384.7026 0 Loop time of 1.1782 on 1 procs for 960 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.699348463 -384.702597694 -384.702597694 Force two-norm initial, final = 0.623166 5.76817e-08 Force max component initial, final = 0.600694 3.25851e-08 Final line search alpha, max atom move = 1 3.25851e-08 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.018 | 1.018 | 1.018 | 0.0 | 86.40 Neigh | 0.038672 | 0.038672 | 0.038672 | 0.0 | 3.28 Comm | 0.029709 | 0.029709 | 0.029709 | 0.0 | 2.52 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.08 Other | | 0.09063 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 75 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402111 -384.64098 -384.64098 195.39277 5.0120111 20.12339 561.04292 -384.64098 0 1402200 -384.64494 -384.64494 3.8933894 6.9835272 2.6455167 2.0511243 -384.64494 0 1402300 -384.64497 -384.64497 0.51239156 0.6090372 1.0405685 -0.11243105 -384.64497 0 1402400 -384.64497 -384.64497 -0.081242753 -0.064033349 0.73255617 -0.91225108 -384.64497 0 1402500 -384.64497 -384.64497 -0.10458638 -0.094792122 -0.080720518 -0.13824651 -384.64497 0 1402600 -384.64497 -384.64497 -0.0064247921 0.010472147 -0.044465258 0.014718735 -384.64497 0 1402700 -384.64497 -384.64497 -0.03772897 -0.063108327 0.0043055658 -0.054384149 -384.64497 0 1402800 -384.64497 -384.64497 -0.010891272 -0.012878403 -0.013904365 -0.005891048 -384.64497 0 1402900 -384.64497 -384.64497 -7.284134e-05 -0.00015428655 1.366216e-05 -7.7899629e-05 -384.64497 0 1403000 -384.64497 -384.64497 -7.9831099e-06 -1.5465019e-05 5.2217987e-07 -9.0064909e-06 -384.64497 0 1403100 -384.64497 -384.64497 2.6247072e-09 -3.6367456e-09 6.2344276e-09 5.2764396e-09 -384.64497 0 1403113 -384.64497 -384.64497 1.2082288e-08 1.0100573e-08 1.688772e-08 9.2585716e-09 -384.64497 0 Loop time of 1.23462 on 1 procs for 1002 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.640979806 -384.644972237 -384.644972237 Force two-norm initial, final = 0.699274 3.02895e-11 Force max component initial, final = 0.67516 2.03291e-11 Final line search alpha, max atom move = 1 2.03291e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0596 | 1.0596 | 1.0596 | 0.0 | 85.82 Neigh | 0.038084 | 0.038084 | 0.038084 | 0.0 | 3.08 Comm | 0.031062 | 0.031062 | 0.031062 | 0.0 | 2.52 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.010543 | 0.010543 | 0.010543 | 0.0 | 0.85 Other | | 0.09512 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 77 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403113 -384.58239 -384.58239 202.5342 -11.616545 35.447593 583.77154 -384.58239 0 1403200 -384.58657 -384.58657 26.545554 23.768169 35.236338 20.632155 -384.58657 0 1403300 -384.58662 -384.58662 1.2049324 0.79909571 1.0024128 1.8132887 -384.58662 0 1403400 -384.58662 -384.58662 -0.054156091 -0.0079371021 0.036772133 -0.1913033 -384.58662 0 1403500 -384.58662 -384.58662 -0.25133518 -0.39350261 -0.15760294 -0.2029 -384.58662 0 1403541 -384.58662 -384.58662 -0.0017928056 -0.0005794503 -0.0052691593 0.00047019286 -384.58662 0 Loop time of 0.497853 on 1 procs for 428 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 = -384.582389664 -384.586620647 -384.586620647 Force two-norm initial, final = 0.728067 7.64393e-06 Force max component initial, final = 0.702723 6.34479e-06 Final line search alpha, max atom move = 1 6.34479e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39366 | 0.39366 | 0.39366 | 0.0 | 79.07 Neigh | 0.04814 | 0.04814 | 0.04814 | 0.0 | 9.67 Comm | 0.016434 | 0.016434 | 0.016434 | 0.0 | 3.30 Output | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.02 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.08 Other | | 0.03912 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 98 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403541 -384.52675 -384.52675 198.10977 -22.294301 44.190144 572.43348 -384.52675 0 1403600 -384.53066 -384.53066 -50.574382 -100.93902 -33.656553 -17.127569 -384.53066 0 1403700 -384.53076 -384.53076 -0.81817342 -1.3762143 -0.76088589 -0.3174201 -384.53076 0 1403800 -384.53076 -384.53076 -0.63998157 0.48327256 -0.97433295 -1.4288843 -384.53076 0 1403900 -384.53076 -384.53076 0.12872083 -0.36598578 0.17171484 0.58043342 -384.53076 0 1404000 -384.53076 -384.53076 0.15640935 0.26393031 0.17371564 0.031582101 -384.53076 0 1404100 -384.53076 -384.53076 0.04000846 0.0048053355 0.047474828 0.067745217 -384.53076 0 1404200 -384.53076 -384.53076 0.070566837 0.16226124 0.0074347868 0.042004488 -384.53076 0 1404300 -384.53076 -384.53076 0.008030853 -0.010370195 0.029230064 0.0052326903 -384.53076 0 1404400 -384.53076 -384.53076 0.005896681 -0.00019745822 0.011320254 0.0065672466 -384.53076 0 1404500 -384.53076 -384.53076 3.2706999e-05 0.00033384841 -0.0010496843 0.00081395694 -384.53076 0 1404600 -384.53076 -384.53076 -9.3699891e-08 -5.2960931e-05 7.3825054e-05 -2.1145223e-05 -384.53076 0 1404687 -384.53076 -384.53076 3.2890635e-09 2.3838868e-09 -2.5624406e-09 1.0045744e-08 -384.53076 0 Loop time of 1.4611 on 1 procs for 1146 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.526751825 -384.530758742 -384.530758742 Force two-norm initial, final = 0.714636 2.06627e-11 Force max component initial, final = 0.689299 1.20944e-11 Final line search alpha, max atom move = 1 1.20944e-11 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.249 | 1.249 | 1.249 | 0.0 | 85.49 Neigh | 0.037763 | 0.037763 | 0.037763 | 0.0 | 2.58 Comm | 0.034684 | 0.034684 | 0.034684 | 0.0 | 2.37 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Modify | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.08 Other | | 0.1382 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404687 -384.47635 -384.47635 184.05727 -29.234367 47.089042 534.31713 -384.47635 0 1404700 -384.47923 -384.47923 -23.91659 -43.254619 -12.681346 -15.813805 -384.47923 0 1404800 -384.47977 -384.47977 0.80009802 -16.502952 9.1861146 9.7171312 -384.47977 0 1404900 -384.47981 -384.47981 -0.42923122 -0.66205625 -0.29646962 -0.3291678 -384.47981 0 1405000 -384.47981 -384.47981 -0.067976833 0.014494975 -0.072950064 -0.14547541 -384.47981 0 1405100 -384.47981 -384.47981 0.0098870651 -0.0077797497 0.025673694 0.011767251 -384.47981 0 1405200 -384.47981 -384.47981 0.015414694 -0.0062061779 0.044590195 0.0078600645 -384.47981 0 1405300 -384.47981 -384.47981 0.00077733587 0.0003656516 0.0011178392 0.00084851678 -384.47981 0 1405400 -384.47981 -384.47981 1.7371683e-06 9.5203178e-06 -1.0399212e-05 6.0903996e-06 -384.47981 0 1405500 -384.47981 -384.47981 -1.1624242e-06 1.657942e-05 -1.5424896e-05 -4.6417963e-06 -384.47981 0 1405505 -384.47981 -384.47981 -1.3120167e-05 -8.5527379e-06 -2.4487331e-05 -6.3204317e-06 -384.47981 0 Loop time of 1.2297 on 1 procs for 818 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.47635446 -384.479813243 -384.479813243 Force two-norm initial, final = 0.667717 3.4371e-08 Force max component initial, final = 0.643614 2.95048e-08 Final line search alpha, max atom move = 1 2.95048e-08 Iterations, force evaluations = 818 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.006 | 1.006 | 1.006 | 0.0 | 81.81 Neigh | 0.066128 | 0.066128 | 0.066128 | 0.0 | 5.38 Comm | 0.041299 | 0.041299 | 0.041299 | 0.0 | 3.36 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.07 Other | | 0.1152 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405505 -384.43231 -384.43231 164.30666 -30.664329 45.910237 477.67408 -384.43231 0 1405600 -384.435 -384.435 -2.1531193 -3.3072885 -3.3986765 0.24660701 -384.435 0 1405700 -384.43506 -384.43506 1.9226354 1.6322693 3.3740663 0.7615706 -384.43506 0 1405800 -384.43506 -384.43506 -0.59948218 -0.98624976 -0.0866282 -0.72556858 -384.43506 0 1405900 -384.43506 -384.43506 -0.024017959 -0.073109679 -0.010098481 0.011154283 -384.43506 0 1406000 -384.43506 -384.43506 -0.00023561237 -0.00030897715 5.9102404e-05 -0.00045696236 -384.43506 0 1406100 -384.43506 -384.43506 -1.8122278e-05 5.9774026e-06 -2.4312134e-05 -3.6032103e-05 -384.43506 0 1406200 -384.43506 -384.43506 -3.7514769e-06 -6.0049381e-06 2.4978021e-06 -7.7472946e-06 -384.43506 0 1406279 -384.43506 -384.43506 -1.9750446e-08 -2.515446e-08 -1.7819349e-08 -1.6277527e-08 -384.43506 0 Loop time of 1.00794 on 1 procs for 774 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.432305842 -384.435058709 -384.435058709 Force two-norm initial, final = 0.597381 4.9544e-11 Force max component initial, final = 0.57557 3.03235e-11 Final line search alpha, max atom move = 1 3.03235e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82226 | 0.82226 | 0.82226 | 0.0 | 81.58 Neigh | 0.039096 | 0.039096 | 0.039096 | 0.0 | 3.88 Comm | 0.038333 | 0.038333 | 0.038333 | 0.0 | 3.80 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.08 Other | | 0.1074 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406279 -384.39541 -384.39541 139.86972 -28.528113 41.399961 406.73732 -384.39541 0 1406300 -384.39716 -384.39716 5.4176496 -5.9094648 25.157125 -2.9947114 -384.39716 0 1406400 -384.39741 -384.39741 9.3404744 10.833022 7.8651948 9.3232068 -384.39741 0 1406500 -384.39742 -384.39742 0.54103813 0.61971939 0.83894244 0.16445255 -384.39742 0 1406600 -384.39742 -384.39742 0.38552345 0.5858979 0.37977756 0.1908949 -384.39742 0 1406700 -384.39742 -384.39742 -0.0010013646 -0.0030109429 -0.001321676 0.0013285252 -384.39742 0 1406793 -384.39742 -384.39742 1.2625527e-05 -3.4146293e-05 0.00010079526 -2.8772387e-05 -384.39742 0 Loop time of 0.516411 on 1 procs for 514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.395414907 -384.397423461 -384.397423461 Force two-norm initial, final = 0.50906 5.17184e-07 Force max component initial, final = 0.490241 1.21517e-07 Final line search alpha, max atom move = 1 1.21517e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43242 | 0.43242 | 0.43242 | 0.0 | 83.74 Neigh | 0.026947 | 0.026947 | 0.026947 | 0.0 | 5.22 Comm | 0.014996 | 0.014996 | 0.014996 | 0.0 | 2.90 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.10 Other | | 0.04144 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19516 ave 19516 max 19516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19516 Ave neighs/atom = 168.241 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406793 -384.3658 -384.3658 113.6084 -24.558073 35.014575 330.36871 -384.3658 0 1406800 -384.36642 -384.36642 -10.746288 19.345644 -24.932755 -26.651753 -384.36642 0 1406900 -384.3668 -384.3668 -0.76298373 0.098335437 -2.2353203 -0.15196627 -384.3668 0 1407000 -384.3668 -384.3668 -2.0080959 -2.0681783 0.14127537 -4.0973848 -384.3668 0 1407100 -384.3668 -384.3668 -0.0059175992 -0.11434029 0.23477953 -0.13819203 -384.3668 0 1407200 -384.3668 -384.3668 9.5129574e-05 -0.00093132085 -0.00016412881 0.0013808384 -384.3668 0 1407300 -384.3668 -384.3668 2.4041918e-08 3.6706715e-08 -1.1350496e-08 4.6769536e-08 -384.3668 0 1407400 -384.3668 -384.3668 1.198089e-10 -6.3102606e-10 -1.6734286e-09 2.6638814e-09 -384.3668 0 1407447 -384.3668 -384.3668 -2.7318829e-09 -4.3399904e-10 4.2915711e-10 -8.1908068e-09 -384.3668 0 Loop time of 0.836944 on 1 procs for 654 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.365802051 -384.366802116 -384.366802116 Force two-norm initial, final = 0.413673 1.30563e-11 Force max component initial, final = 0.398299 9.87431e-12 Final line search alpha, max atom move = 1 9.87431e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65775 | 0.65775 | 0.65775 | 0.0 | 78.59 Neigh | 0.02872 | 0.02872 | 0.02872 | 0.0 | 3.43 Comm | 0.0306 | 0.0306 | 0.0306 | 0.0 | 3.66 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.07 Other | | 0.1191 | | | 14.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407447 -384.34342 -384.34342 85.241725 -20.692628 26.734602 249.6832 -384.34342 0 1407500 -384.34416 -384.34416 -0.83557752 -0.17840163 -0.16383876 -2.1644922 -384.34416 0 1407600 -384.34419 -384.34419 0.025366079 -0.65786493 0.27857086 0.45539231 -384.34419 0 1407700 -384.34419 -384.34419 0.57428152 0.59300779 1.016563 0.11327375 -384.34419 0 1407800 -384.34419 -384.34419 -0.00015360612 -0.00057464761 -0.0013968418 0.0015106711 -384.34419 0 1407900 -384.34419 -384.34419 6.0389148e-07 1.909601e-06 1.5246091e-06 -1.6225357e-06 -384.34419 0 1408000 -384.34419 -384.34419 3.2890708e-08 1.1130139e-07 3.157208e-08 -4.4201351e-08 -384.34419 0 1408069 -384.34419 -384.34419 -9.9720428e-09 -1.9012024e-11 -1.3358304e-08 -1.6538813e-08 -384.34419 0 Loop time of 0.800521 on 1 procs for 622 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.343419923 -384.344190032 -384.344190032 Force two-norm initial, final = 0.312853 2.59015e-11 Force max component initial, final = 0.301089 1.99429e-11 Final line search alpha, max atom move = 1 1.99429e-11 Iterations, force evaluations = 622 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69228 | 0.69228 | 0.69228 | 0.0 | 86.48 Neigh | 0.023643 | 0.023643 | 0.023643 | 0.0 | 2.95 Comm | 0.0174 | 0.0174 | 0.0174 | 0.0 | 2.17 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.08 Other | | 0.06644 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408069 -384.3284 -384.3284 58.33792 -13.801521 18.577655 170.23763 -384.3284 0 1408100 -384.32874 -384.32874 15.779872 45.077526 4.3006172 -2.0385275 -384.32874 0 1408200 -384.32876 -384.32876 0.12111253 -0.0026508081 0.14179689 0.22419151 -384.32876 0 1408300 -384.32876 -384.32876 0.0651697 -0.0090637476 0.048745556 0.15582729 -384.32876 0 1408400 -384.32876 -384.32876 0.0070619584 0.0063964834 0.019347636 -0.0045582444 -384.32876 0 1408500 -384.32876 -384.32876 -0.00043986831 8.238467e-05 0.0010595633 -0.0024615529 -384.32876 0 1408528 -384.32876 -384.32876 -0.0010973867 -0.00050714154 -0.0015697581 -0.0012152604 -384.32876 0 Loop time of 0.728195 on 1 procs for 459 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.328403218 -384.328764419 -384.328764419 Force two-norm initial, final = 0.213259 2.48622e-06 Force max component initial, final = 0.205322 1.89347e-06 Final line search alpha, max atom move = 1 1.89347e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6224 | 0.6224 | 0.6224 | 0.0 | 85.47 Neigh | 0.014003 | 0.014003 | 0.014003 | 0.0 | 1.92 Comm | 0.025297 | 0.025297 | 0.025297 | 0.0 | 3.47 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.06 Other | | 0.06596 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408528 -384.3202 -384.3202 32.069897 -4.9151145 10.236096 90.88871 -384.3202 0 1408600 -384.3203 -384.3203 -0.85400465 -0.39031169 -0.91924769 -1.2524546 -384.3203 0 1408700 -384.3203 -384.3203 0.06938373 0.50196648 0.18160076 -0.47541605 -384.3203 0 1408800 -384.32031 -384.32031 -0.056098187 -0.065741743 -0.025499099 -0.077053719 -384.32031 0 1408900 -384.32031 -384.32031 0.0045073266 0.0025792062 0.0070896593 0.0038531144 -384.32031 0 1409000 -384.32031 -384.32031 -9.9040963e-06 0.00017273377 -0.00067465291 0.00047220685 -384.32031 0 1409100 -384.32031 -384.32031 -6.9342627e-06 -1.2951667e-05 -4.3421785e-06 -3.5089427e-06 -384.32031 0 1409200 -384.32031 -384.32031 -1.0076646e-08 1.1714898e-08 1.4333433e-08 -5.6278267e-08 -384.32031 0 1409300 -384.32031 -384.32031 5.1805544e-09 9.3885643e-09 5.0827835e-09 1.0703153e-09 -384.32031 0 Loop time of 1.00056 on 1 procs for 772 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.320199406 -384.320305049 -384.320305049 Force two-norm initial, final = 0.113717 1.47551e-11 Force max component initial, final = 0.109633 1.13258e-11 Final line search alpha, max atom move = 1 1.13258e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83624 | 0.83624 | 0.83624 | 0.0 | 83.58 Neigh | 0.055296 | 0.055296 | 0.055296 | 0.0 | 5.53 Comm | 0.022851 | 0.022851 | 0.022851 | 0.0 | 2.28 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.08 Other | | 0.08522 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1409300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409300 -384.31929 -384.31929 3.9320928 1.1037056 1.0553104 9.6372624 -384.31929 0 1409400 -384.31929 -384.31929 -0.38568983 -0.41366919 -0.4800336 -0.26336669 -384.31929 0 1409500 -384.3193 -384.3193 0.024363785 0.015187471 0.044714828 0.013189056 -384.3193 0 1409600 -384.3193 -384.3193 -0.0007147949 -0.00055375866 -0.00077498617 -0.00081563988 -384.3193 0 1409700 -384.3193 -384.3193 1.6173121e-06 -1.9682888e-05 -1.5260844e-06 2.6060908e-05 -384.3193 0 1409757 -384.3193 -384.3193 7.2802352e-09 1.302163e-09 1.1287367e-08 9.2511759e-09 -384.3193 0 Loop time of 0.498543 on 1 procs for 457 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 = -384.319286883 -384.319295044 -384.319295044 Force two-norm initial, final = 0.01382 1.89773e-11 Force max component initial, final = 0.0116255 1.36162e-11 Final line search alpha, max atom move = 1 1.36162e-11 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43564 | 0.43564 | 0.43564 | 0.0 | 87.38 Neigh | 0.0037899 | 0.0037899 | 0.0037899 | 0.0 | 0.76 Comm | 0.013783 | 0.013783 | 0.013783 | 0.0 | 2.76 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.10 Other | | 0.04475 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409757 -384.32564 -384.32564 -23.727289 7.0949029 -8.1972189 -70.079549 -384.32564 0 1409800 -384.32571 -384.32571 -1.2202794 2.6418414 -1.7170906 -4.5855891 -384.32571 0 1409900 -384.32571 -384.32571 0.019474288 -0.038889451 -0.0087908722 0.10610319 -384.32571 0 1410000 -384.32571 -384.32571 -0.015860362 -0.097241455 0.016306155 0.033354215 -384.32571 0 1410100 -384.32571 -384.32571 -0.0056115107 0.031485638 0.0078018595 -0.056122029 -384.32571 0 1410184 -384.32571 -384.32571 -0.0031723328 -0.016785146 0.0068557055 0.00041244172 -384.32571 0 Loop time of 0.55196 on 1 procs for 427 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.325644499 -384.325714333 -384.325714333 Force two-norm initial, final = 0.0882833 2.20058e-05 Force max component initial, final = 0.0845383 2.02468e-05 Final line search alpha, max atom move = 1 2.02468e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47617 | 0.47617 | 0.47617 | 0.0 | 86.27 Neigh | 0.0096357 | 0.0096357 | 0.0096357 | 0.0 | 1.75 Comm | 0.018129 | 0.018129 | 0.018129 | 0.0 | 3.28 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.09 Other | | 0.04745 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410184 -384.33949 -384.33949 -51.53151 12.84935 -17.440617 -150.00326 -384.33949 0 1410200 -384.33991 -384.33991 -6.1772653 -5.5211482 -1.9764499 -11.034198 -384.33991 0 1410300 -384.33996 -384.33996 0.21161215 0.068205021 0.16784597 0.39878548 -384.33996 0 1410400 -384.33996 -384.33996 -0.7329806 -1.0815396 -0.65737789 -0.46002428 -384.33996 0 1410500 -384.33996 -384.33996 -0.045172106 0.081266749 0.027283729 -0.2440668 -384.33996 0 1410600 -384.33996 -384.33996 -0.075067403 -0.12511154 -0.17747862 0.077387953 -384.33996 0 1410641 -384.33996 -384.33996 0.0017493357 0.0086375042 0.0031094634 -0.0064989606 -384.33996 0 Loop time of 0.862211 on 1 procs for 457 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.339491118 -384.339959563 -384.339959563 Force two-norm initial, final = 0.188103 2.19403e-05 Force max component initial, final = 0.180943 1.04175e-05 Final line search alpha, max atom move = 1 1.04175e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72873 | 0.72873 | 0.72873 | 0.0 | 84.52 Neigh | 0.047207 | 0.047207 | 0.047207 | 0.0 | 5.48 Comm | 0.013214 | 0.013214 | 0.013214 | 0.0 | 1.53 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.05 Other | | 0.07253 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410641 -384.3611 -384.3611 -78.658202 16.922332 -25.380614 -227.51632 -384.3611 0 1410700 -384.36176 -384.36176 1.4159996 0.49011349 4.2775611 -0.51967593 -384.36176 0 1410800 -384.36178 -384.36178 -0.89397742 0.73203715 -1.7593119 -1.6546575 -384.36178 0 1410900 -384.36178 -384.36178 -0.61808226 -0.25845895 -1.4534242 -0.14236363 -384.36178 0 1411000 -384.36178 -384.36178 -0.97498091 -0.95115741 -0.60433677 -1.3694485 -384.36178 0 1411100 -384.36178 -384.36178 -0.046555141 0.17227326 -0.13911909 -0.1728196 -384.36178 0 1411200 -384.36178 -384.36178 -0.070838709 -0.03783235 -0.057741141 -0.11694264 -384.36178 0 1411300 -384.36178 -384.36178 -0.019811826 -0.020638439 -0.008929441 -0.029867599 -384.36178 0 1411400 -384.36178 -384.36178 2.9239888e-05 7.4627237e-05 -1.6105886e-05 2.9198313e-05 -384.36178 0 1411435 -384.36178 -384.36178 2.169111e-07 1.0599413e-07 3.5838913e-07 1.8635005e-07 -384.36178 0 Loop time of 1.01688 on 1 procs for 794 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.361104056 -384.361777121 -384.361777121 Force two-norm initial, final = 0.284717 1.71026e-09 Force max component initial, final = 0.274414 4.322e-10 Final line search alpha, max atom move = 1 4.322e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87411 | 0.87411 | 0.87411 | 0.0 | 85.96 Neigh | 0.027431 | 0.027431 | 0.027431 | 0.0 | 2.70 Comm | 0.024124 | 0.024124 | 0.024124 | 0.0 | 2.37 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.08 Other | | 0.09028 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411435 -384.3899 -384.3899 -103.57352 19.205165 -32.697547 -297.22818 -384.3899 0 1411500 -384.39103 -384.39103 13.784726 20.552518 38.205677 -17.404016 -384.39103 0 1411600 -384.39107 -384.39107 0.86626533 0.66108398 1.0223552 0.91535678 -384.39107 0 1411700 -384.39107 -384.39107 -0.04637157 -0.025414284 -0.042872351 -0.070828076 -384.39107 0 1411800 -384.39107 -384.39107 0.90548552 1.0384296 1.0976246 0.58040236 -384.39107 0 1411900 -384.39107 -384.39107 -0.0011070814 -0.00062264234 -0.0014152289 -0.0012833728 -384.39107 0 1412000 -384.39107 -384.39107 3.782437e-07 -3.1492457e-06 -2.1831807e-06 6.4671575e-06 -384.39107 0 1412062 -384.39107 -384.39107 2.2847974e-08 1.0402743e-07 3.9590566e-08 -7.5074073e-08 -384.39107 0 Loop time of 0.781891 on 1 procs for 627 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.389898987 -384.391073234 -384.391073234 Force two-norm initial, final = 0.371856 1.62335e-10 Force max component initial, final = 0.358436 1.25412e-10 Final line search alpha, max atom move = 1 1.25412e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63129 | 0.63129 | 0.63129 | 0.0 | 80.74 Neigh | 0.041548 | 0.041548 | 0.041548 | 0.0 | 5.31 Comm | 0.020724 | 0.020724 | 0.020724 | 0.0 | 2.65 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.08 Other | | 0.0875 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 79 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412062 -384.42593 -384.42593 -126.66495 22.129261 -38.615867 -363.50824 -384.42593 0 1412100 -384.42761 -384.42761 -79.889883 -42.695889 -114.99309 -81.980673 -384.42761 0 1412200 -384.42771 -384.42771 0.52064127 0.54080256 0.56953782 0.45158343 -384.42771 0 1412300 -384.42771 -384.42771 -0.25725218 -0.34288612 0.18663862 -0.61550904 -384.42771 0 1412400 -384.42771 -384.42771 -0.0083405015 -0.014829652 -0.015404761 0.0052129079 -384.42771 0 1412500 -384.42771 -384.42771 1.587653e-05 -1.3611392e-05 8.2012855e-05 -2.0771874e-05 -384.42771 0 1412600 -384.42771 -384.42771 9.148986e-06 1.4511577e-05 3.7366808e-06 9.1987005e-06 -384.42771 0 1412700 -384.42771 -384.42771 1.0267171e-08 -3.6228369e-08 -3.1691488e-08 9.872137e-08 -384.42771 0 1412752 -384.42771 -384.42771 6.0882403e-12 4.6837947e-09 -4.7969493e-10 -4.185835e-09 -384.42771 0 Loop time of 0.861899 on 1 procs for 690 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.425930552 -384.427712458 -384.427712458 Force two-norm initial, final = 0.4546 9.18613e-12 Force max component initial, final = 0.438272 5.64501e-12 Final line search alpha, max atom move = 1 5.64501e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74825 | 0.74825 | 0.74825 | 0.0 | 86.81 Neigh | 0.02283 | 0.02283 | 0.02283 | 0.0 | 2.65 Comm | 0.021858 | 0.021858 | 0.021858 | 0.0 | 2.54 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.09 Other | | 0.06806 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412752 -384.46876 -384.46876 -146.62068 24.806988 -42.404081 -422.26493 -384.46876 0 1412780 -384.47118 -384.47118 33.983232 63.53709 14.618237 23.794369 -384.47118 0 Loop time of 0.058727 on 1 procs for 28 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 = -384.468755442 -384.471179772 -384.471179772 Force two-norm initial, final = 0.52787 0.0844413 Force max component initial, final = 0.508983 0.0765536 Final line search alpha, max atom move = 1.496e-06 1.14524e-07 Iterations, force evaluations = 28 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044019 | 0.044019 | 0.044019 | 0.0 | 74.96 Neigh | 0.0081944 | 0.0081944 | 0.0081944 | 0.0 | 13.95 Comm | 0.0019736 | 0.0019736 | 0.0019736 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.09 Other | | 0.004488 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412780 -384.51714 -384.51714 -127.58857 87.667578 -28.76718 -441.66611 -384.51714 0 1412800 -384.51994 -384.51994 -55.291922 -34.736823 52.01146 -183.1504 -384.51994 0 1412900 -384.52102 -384.52102 2.7944123 1.6350677 6.9189903 -0.17082096 -384.52102 0 1413000 -384.52104 -384.52104 1.0453824 0.98554319 1.2830594 0.86754461 -384.52104 0 1413100 -384.52104 -384.52104 -0.34252095 0.32530048 -1.1050352 -0.24782816 -384.52104 0 1413200 -384.52104 -384.52104 0.16580408 0.20237717 0.16678918 0.12824589 -384.52104 0 1413300 -384.52104 -384.52104 -0.00034337198 -0.00064884385 -0.0020338293 0.0016525572 -384.52104 0 1413400 -384.52104 -384.52104 -0.00010341198 4.818762e-05 5.1137623e-05 -0.00040956117 -384.52104 0 1413492 -384.52104 -384.52104 8.9602815e-07 -2.5565294e-06 4.533901e-06 7.1071286e-07 -384.52104 0 Loop time of 0.973664 on 1 procs for 712 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.517137181 -384.521037646 -384.521037646 Force two-norm initial, final = 0.56252 3.1895e-08 Force max component initial, final = 0.532193 7.73445e-09 Final line search alpha, max atom move = 0.5 3.86722e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83109 | 0.83109 | 0.83109 | 0.0 | 85.36 Neigh | 0.049341 | 0.049341 | 0.049341 | 0.0 | 5.07 Comm | 0.024076 | 0.024076 | 0.024076 | 0.0 | 2.47 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.09 Other | | 0.06815 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413492 -384.57247 -384.57247 -176.62227 17.336487 -42.146812 -505.05648 -384.57247 0 1413500 -384.57492 -384.57492 6.5096892 38.300354 9.7537169 -28.525004 -384.57492 0 1413600 -384.57605 -384.57605 -1.7833099 1.5256347 -2.7436964 -4.1318681 -384.57605 0 1413700 -384.57608 -384.57608 -0.23421235 0.21258893 -0.26086791 -0.65435808 -384.57608 0 1413800 -384.57608 -384.57608 -0.13549632 -0.061357228 0.051615913 -0.39674765 -384.57608 0 1413900 -384.57608 -384.57608 0.18590803 0.2551841 0.22140462 0.081135358 -384.57608 0 1413999 -384.57608 -384.57608 -0.0061358349 -0.0058684162 -0.005472639 -0.0070664494 -384.57608 0 Loop time of 0.908582 on 1 procs for 507 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.572466731 -384.576078651 -384.576078651 Force two-norm initial, final = 0.630304 1.42499e-05 Force max component initial, final = 0.608405 8.51393e-06 Final line search alpha, max atom move = 1 8.51393e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72097 | 0.72097 | 0.72097 | 0.0 | 79.35 Neigh | 0.058923 | 0.058923 | 0.058923 | 0.0 | 6.49 Comm | 0.01904 | 0.01904 | 0.01904 | 0.0 | 2.10 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.06 Other | | 0.109 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413999 -384.63018 -384.63018 -181.75386 8.9332451 -35.45785 -518.73697 -384.63018 0 1414000 -384.63032 -384.63032 156.10054 248.006 218.98304 1.3125872 -384.63032 0 1414100 -384.63401 -384.63401 -2.0319521 3.3443636 -14.175531 4.7353113 -384.63401 0 1414131 -384.63438 -384.63438 5.4283315 -3.6011278 14.851661 5.0344618 -384.63438 0 Loop time of 0.417313 on 1 procs for 132 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.630178649 -384.634378011 -384.634378011 Force two-norm initial, final = 0.646763 0.0196299 Force max component initial, final = 0.624677 0.0178795 Final line search alpha, max atom move = 1.70685e-05 3.05176e-07 Iterations, force evaluations = 132 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28187 | 0.28187 | 0.28187 | 0.0 | 67.54 Neigh | 0.087324 | 0.087324 | 0.087324 | 0.0 | 20.93 Comm | 0.016496 | 0.016496 | 0.016496 | 0.0 | 3.95 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.04 Other | | 0.03141 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414131 -384.68811 -384.68811 -170.92696 -7.933692 -6.2092856 -498.63791 -384.68811 0 1414200 -384.69252 -384.69252 47.457336 58.548472 44.000788 39.822749 -384.69252 0 1414300 -384.69261 -384.69261 1.9701271 2.7682822 -0.55022264 3.6923217 -384.69261 0 1414400 -384.69261 -384.69261 0.97485858 1.3753542 2.8539956 -1.304774 -384.69261 0 1414500 -384.69261 -384.69261 -0.03295885 -0.024354802 0.033852076 -0.10837383 -384.69261 0 1414600 -384.69261 -384.69261 0.010502332 -0.0021741611 -0.17134173 0.20502289 -384.69261 0 1414700 -384.69261 -384.69261 -0.080510278 -0.10023791 -0.11649283 -0.024800094 -384.69261 0 1414800 -384.69261 -384.69261 -0.004535813 -0.0053973739 -0.0093501516 0.0011400866 -384.69261 0 1414900 -384.69261 -384.69261 8.614144e-06 2.6838385e-05 3.352076e-05 -3.4516713e-05 -384.69261 0 1414964 -384.69261 -384.69261 5.2742357e-09 -5.6958685e-08 2.4042036e-08 4.8739356e-08 -384.69261 0 Loop time of 1.75452 on 1 procs for 833 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.688105004 -384.692612965 -384.692612965 Force two-norm initial, final = 0.621651 3.41392e-10 Force max component initial, final = 0.600272 6.85334e-11 Final line search alpha, max atom move = 1 6.85334e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4274 | 1.4274 | 1.4274 | 0.0 | 81.36 Neigh | 0.0631 | 0.0631 | 0.0631 | 0.0 | 3.60 Comm | 0.046748 | 0.046748 | 0.046748 | 0.0 | 2.66 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.05 Other | | 0.2162 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414964 -384.74326 -384.74326 -163.05926 -22.486913 -4.2595667 -462.43129 -384.74326 0 1415000 -384.74627 -384.74627 8.1862188 54.596326 14.439104 -44.476774 -384.74627 0 1415100 -384.74642 -384.74642 -1.0565189 0.46950578 -4.5858769 0.94681455 -384.74642 0 1415200 -384.74642 -384.74642 0.28691556 0.34716624 0.23338967 0.28019078 -384.74642 0 1415300 -384.74642 -384.74642 0.019307299 -0.016276796 -0.0024139657 0.076612657 -384.74642 0 1415400 -384.74642 -384.74642 -7.0829869e-08 1.9186507e-07 5.1021252e-07 -9.145672e-07 -384.74642 0 1415497 -384.74642 -384.74642 1.6537463e-09 1.6592658e-09 1.337934e-09 1.9640391e-09 -384.74642 0 Loop time of 0.683575 on 1 procs for 533 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.743263946 -384.746423511 -384.746423511 Force two-norm initial, final = 0.576628 8.18458e-12 Force max component initial, final = 0.556518 2.36418e-12 Final line search alpha, max atom move = 1 2.36418e-12 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52542 | 0.52542 | 0.52542 | 0.0 | 76.86 Neigh | 0.083578 | 0.083578 | 0.083578 | 0.0 | 12.23 Comm | 0.016289 | 0.016289 | 0.016289 | 0.0 | 2.38 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.07 Other | | 0.0577 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415497 -384.78971 -384.78971 -137.15592 -45.424511 20.675914 -386.71915 -384.78971 0 1415500 -384.78989 -384.78989 119.10804 66.833511 8.8602143 281.63041 -384.78989 0 1415600 -384.7919 -384.7919 1.6492021 -2.165048 6.0196812 1.092973 -384.7919 0 1415700 -384.79193 -384.79193 0.79325871 1.4878964 0.58520541 0.30667431 -384.79193 0 1415800 -384.79193 -384.79193 1.2349896 1.210412 2.4341752 0.060381634 -384.79193 0 1415900 -384.79193 -384.79193 -0.23354868 -0.21650145 -0.58793996 0.10379538 -384.79193 0 1416000 -384.79193 -384.79193 -0.18973873 -0.067895492 -0.29311339 -0.20820729 -384.79193 0 1416100 -384.79193 -384.79193 -0.33012985 -0.47218662 -0.020931325 -0.49727159 -384.79193 0 1416200 -384.79193 -384.79193 -0.0087059328 0.0052484407 -0.082815032 0.051448793 -384.79193 0 1416300 -384.79193 -384.79193 0.00014256381 0.0002437211 -0.0030379662 0.0032219365 -384.79193 0 1416325 -384.79193 -384.79193 -0.00065533194 -0.00044608663 -0.0085763696 0.0070564604 -384.79193 0 Loop time of 0.834668 on 1 procs for 828 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 = -384.789712438 -384.79192903 -384.79192903 Force two-norm initial, final = 0.485607 1.34818e-05 Force max component initial, final = 0.465277 1.03154e-05 Final line search alpha, max atom move = 1 1.03154e-05 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70936 | 0.70936 | 0.70936 | 0.0 | 84.99 Neigh | 0.029322 | 0.029322 | 0.029322 | 0.0 | 3.51 Comm | 0.024164 | 0.024164 | 0.024164 | 0.0 | 2.90 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.10 Other | | 0.07076 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 61 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416325 -384.82445 -384.82445 -102.61612 -76.589109 49.952916 -281.21218 -384.82445 0 1416400 -384.82561 -384.82561 0.24820402 -2.2073534 2.0515587 0.90040671 -384.82561 0 1416500 -384.82563 -384.82563 0.042375268 -0.078674843 1.170053 -0.96425238 -384.82563 0 1416600 -384.82563 -384.82563 0.0031267685 0.0051981506 0.00010369586 0.0040784591 -384.82563 0 1416700 -384.82563 -384.82563 0.00011405628 0.00020484817 0.00032921173 -0.00019189106 -384.82563 0 1416800 -384.82563 -384.82563 2.7534344e-07 6.0728303e-08 3.1114217e-07 4.5415986e-07 -384.82563 0 1416858 -384.82563 -384.82563 -3.0525504e-09 -2.5833885e-09 -3.6854318e-09 -2.8888307e-09 -384.82563 0 Loop time of 0.864606 on 1 procs for 533 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.82445085 -384.825627396 -384.825627396 Force two-norm initial, final = 0.367409 6.9733e-12 Force max component initial, final = 0.338266 4.43181e-12 Final line search alpha, max atom move = 1 4.43181e-12 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73457 | 0.73457 | 0.73457 | 0.0 | 84.96 Neigh | 0.023211 | 0.023211 | 0.023211 | 0.0 | 2.68 Comm | 0.046981 | 0.046981 | 0.046981 | 0.0 | 5.43 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.06 Other | | 0.0592 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416858 -384.84294 -384.84294 -54.326345 -97.081987 82.693834 -148.59088 -384.84294 0 1416900 -384.84362 -384.84362 -12.021535 -12.103672 -29.427503 5.4665714 -384.84362 0 1417000 -384.84364 -384.84364 -3.4210272 -4.9143321 -3.4976666 -1.8510831 -384.84364 0 1417100 -384.84364 -384.84364 0.50353728 -0.33046876 0.25989509 1.5811855 -384.84364 0 1417200 -384.84364 -384.84364 0.56923011 1.2564599 0.9649255 -0.51369509 -384.84364 0 1417300 -384.84364 -384.84364 -0.044702741 -0.12847583 0.12319468 -0.12882708 -384.84364 0 1417400 -384.84364 -384.84364 -0.032842643 -0.092377052 -0.054306948 0.048156071 -384.84364 0 1417500 -384.84364 -384.84364 -0.01152551 0.0056013175 -0.026585019 -0.01359283 -384.84364 0 1417600 -384.84364 -384.84364 -0.00022429384 -0.00042522483 -3.1721219e-05 -0.00021593546 -384.84364 0 1417700 -384.84364 -384.84364 -4.7370424e-09 1.0582159e-08 -2.5688259e-08 8.9497307e-10 -384.84364 0 1417800 -384.84364 -384.84364 2.0141115e-09 -2.1899955e-09 2.6142929e-09 5.6180371e-09 -384.84364 0 1417831 -384.84364 -384.84364 1.2572513e-08 1.0440646e-08 1.612573e-08 1.1151164e-08 -384.84364 0 Loop time of 1.30612 on 1 procs for 973 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.842936109 -384.843641037 -384.843641037 Force two-norm initial, final = 0.240893 2.87668e-11 Force max component initial, final = 0.178711 1.93891e-11 Final line search alpha, max atom move = 1 1.93891e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0914 | 1.0914 | 1.0914 | 0.0 | 83.56 Neigh | 0.07289 | 0.07289 | 0.07289 | 0.0 | 5.58 Comm | 0.028123 | 0.028123 | 0.028123 | 0.0 | 2.15 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.07 Other | | 0.1126 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417831 -384.84577 -384.84577 -7.8653981 -116.55819 109.92971 -16.967717 -384.84577 0 1417900 -384.84582 -384.84582 -0.7270491 -0.3192466 -0.92325205 -0.93864865 -384.84582 0 1418000 -384.84582 -384.84582 -0.45120211 -0.93838187 -0.45497932 0.039754871 -384.84582 0 1418100 -384.84582 -384.84582 -0.42718034 -0.47265673 0.016224664 -0.82510894 -384.84582 0 1418200 -384.84582 -384.84582 -1.664669 -2.1353548 -2.5292322 -0.32941989 -384.84582 0 1418300 -384.84582 -384.84582 -0.090233726 -0.058957101 0.016577182 -0.22832126 -384.84582 0 1418400 -384.84582 -384.84582 -0.03761124 0.021345628 -0.065801571 -0.068377776 -384.84582 0 1418500 -384.84582 -384.84582 -0.078156047 -0.0096623567 -0.20312088 -0.021684911 -384.84582 0 1418600 -384.84582 -384.84582 0.00068192901 0.018877799 0.00021342592 -0.017045437 -384.84582 0 1418692 -384.84582 -384.84582 1.7020992e-06 8.6334209e-06 1.9241699e-05 -2.2768822e-05 -384.84582 0 Loop time of 1.49416 on 1 procs for 861 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.845768835 -384.845821667 -384.845821667 Force two-norm initial, final = 0.194211 6.28548e-08 Force max component initial, final = 0.140174 2.73821e-08 Final line search alpha, max atom move = 1 2.73821e-08 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3398 | 1.3398 | 1.3398 | 0.0 | 89.67 Neigh | 0.020312 | 0.020312 | 0.020312 | 0.0 | 1.36 Comm | 0.024558 | 0.024558 | 0.024558 | 0.0 | 1.64 Output | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.04 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.06 Other | | 0.1081 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418692 -384.83425 -384.83425 34.075772 -126.08263 128.13895 100.171 -384.83425 0 1418700 -384.8344 -384.8344 20.450226 13.190945 43.434634 4.7250986 -384.8344 0 1418800 -384.83444 -384.83444 0.032803238 0.23381113 0.164332 -0.29973342 -384.83444 0 1418900 -384.83444 -384.83444 -0.0082168268 -0.02208115 0.0086465761 -0.011215906 -384.83444 0 1419000 -384.83444 -384.83444 -6.8857705e-05 7.5785548e-05 0.00010260444 -0.0003849631 -384.83444 0 1419100 -384.83444 -384.83444 5.7188395e-07 5.1565367e-07 1.2908423e-06 -9.0844075e-08 -384.83444 0 1419198 -384.83444 -384.83444 6.5158881e-09 8.8305183e-09 5.2521702e-09 5.4649758e-09 -384.83444 0 Loop time of 0.660784 on 1 procs for 506 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.83424666 -384.834440977 -384.834440977 Force two-norm initial, final = 0.249919 1.92577e-11 Force max component initial, final = 0.154099 1.06231e-11 Final line search alpha, max atom move = 1 1.06231e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55491 | 0.55491 | 0.55491 | 0.0 | 83.98 Neigh | 0.013974 | 0.013974 | 0.013974 | 0.0 | 2.11 Comm | 0.015082 | 0.015082 | 0.015082 | 0.0 | 2.28 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.08 Other | | 0.07617 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419198 -384.81213 -384.81213 67.973614 -127.12162 140.40904 190.63342 -384.81213 0 1419200 -384.8122 -384.8122 -14.013412 1.2787517 -0.17090594 -43.148083 -384.8122 0 1419209 -384.8125 -384.8125 -82.380658 -96.839401 -141.62436 -8.6782153 -384.8125 0 Loop time of 0.041461 on 1 procs for 11 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 = -384.812131615 -384.812504044 -384.812504044 Force two-norm initial, final = 0.329294 0.207999 Force max component initial, final = 0.229266 0.170301 Final line search alpha, max atom move = 1.86216e-07 3.17128e-08 Iterations, force evaluations = 11 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030919 | 0.030919 | 0.030919 | 0.0 | 74.57 Neigh | 0.0058019 | 0.0058019 | 0.0058019 | 0.0 | 13.99 Comm | 0.0014708 | 0.0014708 | 0.0014708 | 0.0 | 3.55 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.05 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.09 Other | | 0.003213 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1419209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419209 -384.83731 -384.83731 -159.5057 -122.36497 -134.35576 -221.79638 -384.83731 0 1419300 -384.83756 -384.83756 1.1630088 1.5158641 1.4737497 0.49941262 -384.83756 0 1419400 -384.83756 -384.83756 0.38559597 0.45317638 0.40872024 0.29489128 -384.83756 0 1419500 -384.83756 -384.83756 0.058729536 0.02743791 0.1922813 -0.043530602 -384.83756 0 1419600 -384.83756 -384.83756 -0.00020777543 -0.023642023 0.0240546 -0.0010359032 -384.83756 0 1419700 -384.83756 -384.83756 -0.0010559747 -0.00092795326 -0.0014584978 -0.00078147307 -384.83756 0 1419800 -384.83756 -384.83756 -9.3826565e-06 -1.236686e-05 -7.1642995e-06 -8.61681e-06 -384.83756 0 1419900 -384.83756 -384.83756 3.4518437e-08 4.5562734e-08 6.3603755e-08 -5.6111797e-09 -384.83756 0 1419965 -384.83756 -384.83756 1.0712856e-08 -3.2436283e-08 -1.7528679e-09 6.632772e-08 -384.83756 0 Loop time of 0.81609 on 1 procs for 756 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.83731213 -384.837561487 -384.837561487 Force two-norm initial, final = 0.34851 8.97661e-11 Force max component initial, final = 0.266797 7.97807e-11 Final line search alpha, max atom move = 1 7.97807e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71264 | 0.71264 | 0.71264 | 0.0 | 87.32 Neigh | 0.006336 | 0.006336 | 0.006336 | 0.0 | 0.78 Comm | 0.022419 | 0.022419 | 0.022419 | 0.0 | 2.75 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.10 Other | | 0.07372 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1419965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419965 -384.81244 -384.81244 77.298057 -130.1453 147.06369 214.97578 -384.81244 0 1420000 -384.8129 -384.8129 19.872533 2.3813331 8.5864086 48.649857 -384.8129 0 1420100 -384.81295 -384.81295 0.15298499 0.65758616 0.39250996 -0.59114117 -384.81295 0 1420200 -384.81295 -384.81295 -0.057835789 0.43036613 0.021953317 -0.62582681 -384.81295 0 1420300 -384.81295 -384.81295 -0.080063828 0.0042416481 -0.15375939 -0.09067374 -384.81295 0 1420400 -384.81295 -384.81295 0.0076685954 0.0088690939 0.010976919 0.0031597732 -384.81295 0 1420500 -384.81295 -384.81295 2.477587e-06 1.8231555e-07 -5.9700938e-07 7.847455e-06 -384.81295 0 1420600 -384.81295 -384.81295 -1.2839624e-07 -1.5096226e-07 -1.7992909e-07 -5.4297363e-08 -384.81295 0 1420678 -384.81295 -384.81295 -4.321482e-08 -5.521164e-08 -6.1130908e-09 -6.8319731e-08 -384.81295 0 Loop time of 1.20342 on 1 procs for 713 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.812438985 -384.812947904 -384.812947904 Force two-norm initial, final = 0.357282 1.06052e-10 Force max component initial, final = 0.258537 8.21542e-11 Final line search alpha, max atom move = 1 8.21542e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0349 | 1.0349 | 1.0349 | 0.0 | 86.00 Neigh | 0.018968 | 0.018968 | 0.018968 | 0.0 | 1.58 Comm | 0.053525 | 0.053525 | 0.053525 | 0.0 | 4.45 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.06 Other | | 0.09513 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1420678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420678 -384.78518 -384.78518 86.66558 -117.95942 136.63018 241.32598 -384.78518 0 1420700 -384.78592 -384.78592 7.6109082 -1.8730811 9.8281269 14.877679 -384.78592 0 1420800 -384.78599 -384.78599 0.77513035 0.81153903 0.42884538 1.0850066 -384.78599 0 1420900 -384.78599 -384.78599 -0.21158077 -0.19216117 -0.2668176 -0.17576353 -384.78599 0 1421000 -384.78599 -384.78599 -0.054224413 -0.082518295 -0.031907747 -0.048247198 -384.78599 0 1421100 -384.78599 -384.78599 -0.0022693532 0.0076405419 -0.0044346653 -0.010013936 -384.78599 0 1421200 -384.78599 -384.78599 0.013623258 0.0083179035 0.010301292 0.022250579 -384.78599 0 1421264 -384.78599 -384.78599 -4.7591543e-05 -0.00365848 0.00054840798 0.0029672974 -384.78599 0 Loop time of 1.10671 on 1 procs for 586 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.785178425 -384.785994483 -384.785994483 Force two-norm initial, final = 0.370899 6.00338e-06 Force max component initial, final = 0.290258 4.40202e-06 Final line search alpha, max atom move = 1 4.40202e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86136 | 0.86136 | 0.86136 | 0.0 | 77.83 Neigh | 0.089157 | 0.089157 | 0.089157 | 0.0 | 8.06 Comm | 0.037089 | 0.037089 | 0.037089 | 0.0 | 3.35 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.06 Other | | 0.1183 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421264 -384.75914 -384.75914 85.034649 -100.04024 121.16052 233.98367 -384.75914 0 1421300 -384.75985 -384.75985 -3.0708759 -4.2792764 -8.0888218 3.1554705 -384.75985 0 1421400 -384.7599 -384.7599 0.0015446151 0.2560939 -0.14716799 -0.10429207 -384.7599 0 1421500 -384.7599 -384.7599 -0.0074062713 -0.033208623 -0.0019047925 0.012894602 -384.7599 0 1421600 -384.7599 -384.7599 0.0016181847 0.0055175309 -0.0047161629 0.0040531862 -384.7599 0 1421700 -384.7599 -384.7599 3.7626177e-08 1.3544479e-08 9.7290114e-08 2.043938e-09 -384.7599 0 1421719 -384.7599 -384.7599 4.9233125e-09 6.6801877e-10 -2.2183037e-08 3.6284956e-08 -384.7599 0 Loop time of 0.545195 on 1 procs for 455 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.759142965 -384.759902437 -384.759902437 Force two-norm initial, final = 0.347512 5.23951e-11 Force max component initial, final = 0.281461 4.36427e-11 Final line search alpha, max atom move = 1 4.36427e-11 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4421 | 0.4421 | 0.4421 | 0.0 | 81.09 Neigh | 0.033425 | 0.033425 | 0.033425 | 0.0 | 6.13 Comm | 0.015023 | 0.015023 | 0.015023 | 0.0 | 2.76 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.08 Other | | 0.05404 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421719 -384.73695 -384.73695 73.461847 -79.111207 96.926727 202.57002 -384.73695 0 1421800 -384.73752 -384.73752 4.5929337 10.917729 0.34816195 2.5129107 -384.73752 0 1421900 -384.73752 -384.73752 0.09973936 0.11673633 0.08876352 0.093718229 -384.73752 0 1422000 -384.73752 -384.73752 0.0072420078 -0.012402669 0.053643821 -0.019515129 -384.73752 0 1422100 -384.73752 -384.73752 0.0096235922 0.017053877 -0.0028086365 0.014625536 -384.73752 0 1422200 -384.73752 -384.73752 -5.0248249e-06 -1.8061955e-06 -6.3983506e-06 -6.8699286e-06 -384.73752 0 1422300 -384.73752 -384.73752 8.8353314e-08 9.0208369e-08 8.6696693e-08 8.815488e-08 -384.73752 0 1422337 -384.73752 -384.73752 -1.7751019e-08 -3.5489235e-08 -6.7795314e-09 -1.0984292e-08 -384.73752 0 Loop time of 0.906346 on 1 procs for 618 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.736949625 -384.737518516 -384.737518516 Force two-norm initial, final = 0.293978 4.59987e-11 Force max component initial, final = 0.243704 4.27075e-11 Final line search alpha, max atom move = 1 4.27075e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74901 | 0.74901 | 0.74901 | 0.0 | 82.64 Neigh | 0.013685 | 0.013685 | 0.013685 | 0.0 | 1.51 Comm | 0.017257 | 0.017257 | 0.017257 | 0.0 | 1.90 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.07 Other | | 0.1257 | | | 13.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422337 -384.71945 -384.71945 58.946711 -54.498635 72.76885 158.56992 -384.71945 0 1422400 -384.71979 -384.71979 -0.31778679 -3.2033963 2.9098533 -0.65981741 -384.71979 0 1422500 -384.7198 -384.7198 -0.2310978 -0.38370637 -0.22916718 -0.080419846 -384.7198 0 1422600 -384.7198 -384.7198 -0.21391196 -0.22140065 -0.10274433 -0.3175909 -384.7198 0 1422700 -384.7198 -384.7198 0.12718837 0.1357073 0.11249778 0.13336002 -384.7198 0 1422800 -384.7198 -384.7198 -0.027665687 -0.04566034 -0.069850805 0.032514084 -384.7198 0 1422900 -384.7198 -384.7198 0.10833249 0.11065435 0.097949301 0.11639383 -384.7198 0 1422923 -384.7198 -384.7198 -0.040342612 -0.038396377 -0.026355574 -0.056275885 -384.7198 0 Loop time of 0.659236 on 1 procs for 586 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.719454747 -384.71979917 -384.71979917 Force two-norm initial, final = 0.22581 9.74464e-05 Force max component initial, final = 0.19079 6.7706e-05 Final line search alpha, max atom move = 1 6.7706e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54118 | 0.54118 | 0.54118 | 0.0 | 82.09 Neigh | 0.019246 | 0.019246 | 0.019246 | 0.0 | 2.92 Comm | 0.029749 | 0.029749 | 0.029749 | 0.0 | 4.51 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.09 Other | | 0.06836 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 39 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422923 -384.70828 -384.70828 38.079554 -32.280939 45.353609 101.16599 -384.70828 0 1423000 -384.70842 -384.70842 -0.90892779 -0.56323787 -1.1577334 -1.0058121 -384.70842 0 1423100 -384.70843 -384.70843 -0.39960458 -0.55516415 -0.14135041 -0.50229918 -384.70843 0 1423200 -384.70843 -384.70843 -0.0027658751 -0.0012821497 -0.0057441201 -0.0012713554 -384.70843 0 1423300 -384.70843 -384.70843 -3.2386605e-05 -3.2078766e-05 -3.2894471e-05 -3.2186577e-05 -384.70843 0 1423349 -384.70843 -384.70843 -9.173496e-10 2.0599971e-09 -1.316831e-09 -3.4952149e-09 -384.70843 0 Loop time of 0.544591 on 1 procs for 426 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.708282622 -384.708426379 -384.708426379 Force two-norm initial, final = 0.142791 9.16902e-12 Force max component initial, final = 0.121733 4.20561e-12 Final line search alpha, max atom move = 1 4.20561e-12 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47542 | 0.47542 | 0.47542 | 0.0 | 87.30 Neigh | 0.015521 | 0.015521 | 0.015521 | 0.0 | 2.85 Comm | 0.013165 | 0.013165 | 0.013165 | 0.0 | 2.42 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.01 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.08 Other | | 0.03999 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423349 -384.70445 -384.70445 13.259237 -12.421972 16.194463 36.00522 -384.70445 0 1423400 -384.70447 -384.70447 0.46685109 0.33279072 0.42865328 0.63910926 -384.70447 0 1423500 -384.70447 -384.70447 0.071369421 0.13576672 -0.017903663 0.096245207 -384.70447 0 1423600 -384.70447 -384.70447 -0.0082274468 0.02929982 -0.060304634 0.0063224735 -384.70447 0 1423700 -384.70447 -384.70447 -0.01327932 -0.02198771 -0.017205207 -0.00064504272 -384.70447 0 1423800 -384.70447 -384.70447 1.9546843e-05 0.00010064302 8.2106915e-05 -0.0001241094 -384.70447 0 1423900 -384.70447 -384.70447 1.5712656e-07 -3.9528158e-08 1.1344439e-08 4.9956339e-07 -384.70447 0 1423991 -384.70447 -384.70447 -1.3685136e-08 -8.2369242e-09 -2.7492434e-08 -5.3260503e-09 -384.70447 0 Loop time of 0.837136 on 1 procs for 642 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.704449191 -384.704471992 -384.704471992 Force two-norm initial, final = 0.0515182 4.06998e-11 Force max component initial, final = 0.0433274 3.30838e-11 Final line search alpha, max atom move = 1 3.30838e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75153 | 0.75153 | 0.75153 | 0.0 | 89.77 Neigh | 0.005204 | 0.005204 | 0.005204 | 0.0 | 0.62 Comm | 0.018682 | 0.018682 | 0.018682 | 0.0 | 2.23 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.08 Other | | 0.06091 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423991 -384.70759 -384.70759 -9.9734492 9.6228319 -11.496505 -28.046675 -384.70759 0 1424000 -384.7076 -384.7076 0.88216228 -0.32884208 4.5477807 -1.5724517 -384.7076 0 1424100 -384.7076 -384.7076 -0.36416668 -0.039486162 0.036814142 -1.089828 -384.7076 0 1424200 -384.70761 -384.70761 -0.49507988 -0.95079307 -0.41492939 -0.11951717 -384.70761 0 1424300 -384.70761 -384.70761 -0.21877381 -0.012075102 0.079926522 -0.72417286 -384.70761 0 1424400 -384.70761 -384.70761 -0.10716824 -0.19079516 -0.020144559 -0.110565 -384.70761 0 1424432 -384.70761 -384.70761 -0.025871285 -0.034528824 -0.029567907 -0.013517125 -384.70761 0 Loop time of 0.481293 on 1 procs for 441 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 = -384.707590326 -384.707605295 -384.707605295 Force two-norm initial, final = 0.0396769 6.16208e-05 Force max component initial, final = 0.0337511 4.15502e-05 Final line search alpha, max atom move = 1 4.15502e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42031 | 0.42031 | 0.42031 | 0.0 | 87.33 Neigh | 0.0030489 | 0.0030489 | 0.0030489 | 0.0 | 0.63 Comm | 0.012605 | 0.012605 | 0.012605 | 0.0 | 2.62 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.09 Other | | 0.04478 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424432 -384.71773 -384.71773 -33.06571 30.105295 -39.355967 -89.946458 -384.71773 0 1424500 -384.71785 -384.71785 -8.6550049 -7.2616836 -5.5664708 -13.13686 -384.71785 0 1424600 -384.71785 -384.71785 -0.25612081 0.47188444 0.076490578 -1.3167374 -384.71785 0 1424700 -384.71785 -384.71785 -0.044353453 -0.26044638 0.060282197 0.067103819 -384.71785 0 1424800 -384.71785 -384.71785 -0.004663635 0.054052559 -0.021591051 -0.046452413 -384.71785 0 1424900 -384.71785 -384.71785 0.024876175 0.048857687 0.016492236 0.0092786025 -384.71785 0 1425000 -384.71785 -384.71785 -0.0017980415 -0.0018944427 -0.002097009 -0.0014026727 -384.71785 0 1425100 -384.71785 -384.71785 0.00031981831 0.00039958558 0.00025589062 0.00030397872 -384.71785 0 1425200 -384.71785 -384.71785 4.2707452e-08 4.1615119e-08 4.2935889e-08 4.3571349e-08 -384.71785 0 1425248 -384.71785 -384.71785 -3.6577209e-08 -4.3306547e-08 -2.7383649e-08 -3.9041432e-08 -384.71785 0 Loop time of 0.881232 on 1 procs for 816 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 = -384.717733118 -384.717849776 -384.717849776 Force two-norm initial, final = 0.126977 7.82709e-11 Force max component initial, final = 0.108239 5.21078e-11 Final line search alpha, max atom move = 1 5.21078e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76227 | 0.76227 | 0.76227 | 0.0 | 86.50 Neigh | 0.017308 | 0.017308 | 0.017308 | 0.0 | 1.96 Comm | 0.024286 | 0.024286 | 0.024286 | 0.0 | 2.76 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.10 Other | | 0.07632 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425248 -384.73421 -384.73421 -53.213583 51.06811 -65.361106 -145.34775 -384.73421 0 1425300 -384.7345 -384.7345 3.7295068 3.9999016 2.2353374 4.9532813 -384.7345 0 1425400 -384.73452 -384.73452 0.011197313 -0.20407599 -0.073152504 0.31082043 -384.73452 0 1425500 -384.73452 -384.73452 0.10051606 -0.074338633 0.31842986 0.057456955 -384.73452 0 1425600 -384.73452 -384.73452 0.14021312 0.10379462 0.37044672 -0.053601985 -384.73452 0 1425700 -384.73452 -384.73452 0.0093052507 0.012301571 -0.028007886 0.043622068 -384.73452 0 1425800 -384.73452 -384.73452 4.4182688e-05 -6.1062699e-05 0.00011383309 7.9777674e-05 -384.73452 0 1425900 -384.73452 -384.73452 7.2254609e-06 4.8590921e-06 3.394012e-05 -1.712283e-05 -384.73452 0 1426000 -384.73452 -384.73452 -6.7141398e-07 -6.8573481e-07 -6.8325468e-07 -6.4525244e-07 -384.73452 0 1426057 -384.73452 -384.73452 2.4485419e-09 1.0398183e-09 3.3603955e-09 2.9454119e-09 -384.73452 0 Loop time of 1.46846 on 1 procs for 809 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.734214188 -384.73451654 -384.73451654 Force two-norm initial, final = 0.206749 7.77407e-12 Force max component initial, final = 0.174898 4.04345e-12 Final line search alpha, max atom move = 1 4.04345e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2504 | 1.2504 | 1.2504 | 0.0 | 85.15 Neigh | 0.033722 | 0.033722 | 0.033722 | 0.0 | 2.30 Comm | 0.051355 | 0.051355 | 0.051355 | 0.0 | 3.50 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.06 Other | | 0.132 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426057 -384.75584 -384.75584 -68.665552 72.540593 -88.58417 -189.95308 -384.75584 0 1426100 -384.75633 -384.75633 -1.2053552 -8.4768788 4.9745703 -0.11375697 -384.75633 0 1426200 -384.75636 -384.75636 -0.34165659 1.4732651 -2.3833878 -0.11484701 -384.75636 0 1426300 -384.75636 -384.75636 -0.023138264 -0.13379933 0.30761708 -0.24323253 -384.75636 0 1426400 -384.75636 -384.75636 -0.0083938491 -0.010701213 -0.0058796368 -0.0086006978 -384.75636 0 1426500 -384.75636 -384.75636 -8.2113099e-09 1.3885205e-07 1.7330651e-07 -3.3679249e-07 -384.75636 0 1426600 -384.75636 -384.75636 -3.1251448e-08 -3.4917118e-08 -1.301606e-08 -4.5821166e-08 -384.75636 0 1426640 -384.75636 -384.75636 -9.4738754e-10 -2.6674646e-10 -2.5370679e-10 -2.3217094e-09 -384.75636 0 Loop time of 0.58383 on 1 procs for 583 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.755838836 -384.756361345 -384.756361345 Force two-norm initial, final = 0.273822 3.21285e-12 Force max component initial, final = 0.228553 2.79376e-12 Final line search alpha, max atom move = 1 2.79376e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49579 | 0.49579 | 0.49579 | 0.0 | 84.92 Neigh | 0.02306 | 0.02306 | 0.02306 | 0.0 | 3.95 Comm | 0.016556 | 0.016556 | 0.016556 | 0.0 | 2.84 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.09 Other | | 0.04775 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426640 -384.78117 -384.78117 -79.033452 91.858769 -109.59938 -219.35975 -384.78117 0 1426700 -384.78186 -384.78186 -5.7164034 -6.442602 2.1419269 -12.848535 -384.78186 0 1426800 -384.78188 -384.78188 -0.37974348 -0.62240218 0.11660687 -0.63343515 -384.78188 0 1426900 -384.78188 -384.78188 0.017109998 0.018452607 0.014584751 0.018292636 -384.78188 0 Loop time of 0.443351 on 1 procs for 260 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.78116792 -384.781876836 -384.781876836 Force two-norm initial, final = 0.322983 4.15867e-05 Force max component initial, final = 0.263908 2.21926e-05 Final line search alpha, max atom move = 1 2.21926e-05 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37169 | 0.37169 | 0.37169 | 0.0 | 83.84 Neigh | 0.024532 | 0.024532 | 0.024532 | 0.0 | 5.53 Comm | 0.024766 | 0.024766 | 0.024766 | 0.0 | 5.59 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.06 Other | | 0.02204 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426900 -384.80721 -384.80721 -79.03204 111.92546 -123.69624 -225.32534 -384.80721 0 1427000 -384.80814 -384.80814 10.686446 0.25974456 20.005597 11.793997 -384.80814 0 1427100 -384.80815 -384.80815 0.076869296 0.86568458 0.38579758 -1.0208743 -384.80815 0 1427200 -384.80815 -384.80815 -0.014558571 0.19598776 -0.22010872 -0.019554753 -384.80815 0 1427300 -384.80815 -384.80815 0.070211431 0.24383477 -0.19656749 0.16336702 -384.80815 0 1427400 -384.80815 -384.80815 0.012370725 0.0075822868 0.011229535 0.018300354 -384.80815 0 1427500 -384.80815 -384.80815 0.0012994286 0.00079992534 0.0016330381 0.0014653224 -384.80815 0 1427600 -384.80815 -384.80815 0.00032165024 0.0010693169 0.0009751943 -0.0010795605 -384.80815 0 1427700 -384.80815 -384.80815 -2.8012276e-08 9.047569e-08 -8.6724952e-08 -8.7787565e-08 -384.80815 0 1427778 -384.80815 -384.80815 -3.6472768e-09 -1.7524257e-09 -4.4216079e-09 -4.7677968e-09 -384.80815 0 Loop time of 1.12582 on 1 procs for 878 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.807209565 -384.808152824 -384.808152824 Force two-norm initial, final = 0.345287 8.21666e-12 Force max component initial, final = 0.271053 5.73608e-12 Final line search alpha, max atom move = 1 5.73608e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96516 | 0.96516 | 0.96516 | 0.0 | 85.73 Neigh | 0.05792 | 0.05792 | 0.05792 | 0.0 | 5.14 Comm | 0.024618 | 0.024618 | 0.024618 | 0.0 | 2.19 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.08 Other | | 0.07708 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427778 -384.83192 -384.83192 -73.298506 124.43227 -137.10598 -207.22181 -384.83192 0 1427800 -384.83252 -384.83252 23.420818 9.7037733 35.18999 25.368691 -384.83252 0 1427900 -384.8326 -384.8326 -0.97206603 -0.7730336 -2.6564346 0.51327013 -384.8326 0 1428000 -384.8326 -384.8326 0.21642366 0.0032399794 0.00089419719 0.6451368 -384.8326 0 1428100 -384.8326 -384.8326 0.063958604 -0.19167641 0.035185057 0.34836717 -384.8326 0 1428200 -384.8326 -384.8326 0.0070277 -0.010791019 -0.0082244783 0.040098597 -384.8326 0 1428300 -384.8326 -384.8326 -0.00017367723 -0.0020748748 -0.0021171795 0.0036710227 -384.8326 0 1428374 -384.8326 -384.8326 -0.0014438218 -0.00066245603 -0.00057199749 -0.0030970119 -384.8326 0 Loop time of 0.704341 on 1 procs for 596 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.831922076 -384.83259659 -384.83259659 Force two-norm initial, final = 0.341233 3.924e-06 Force max component initial, final = 0.249246 3.72552e-06 Final line search alpha, max atom move = 1 3.72552e-06 Iterations, force evaluations = 596 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61863 | 0.61863 | 0.61863 | 0.0 | 87.83 Neigh | 0.021966 | 0.021966 | 0.021966 | 0.0 | 3.12 Comm | 0.016403 | 0.016403 | 0.016403 | 0.0 | 2.33 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.08 Other | | 0.04666 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428374 -384.85166 -384.85166 -58.678301 129.97578 -145.08319 -160.92749 -384.85166 0 1428400 -384.85204 -384.85204 -1.9186974 -5.0288211 -0.63722763 -0.090043359 -384.85204 0 1428500 -384.85208 -384.85208 -0.27915017 -0.344627 -0.9056212 0.41279769 -384.85208 0 1428600 -384.85209 -384.85209 0.5513434 0.41803273 1.3046052 -0.068607731 -384.85209 0 1428700 -384.85209 -384.85209 -0.068588068 -0.097895059 0.073553322 -0.18142247 -384.85209 0 1428800 -384.85209 -384.85209 0.040222751 0.021659681 0.049179675 0.049828898 -384.85209 0 1428900 -384.85209 -384.85209 3.2652428e-06 1.2036246e-05 -1.021302e-05 7.9725026e-06 -384.85209 0 1429000 -384.85209 -384.85209 2.3043981e-06 1.155034e-05 -9.028033e-06 4.3908873e-06 -384.85209 0 1429100 -384.85209 -384.85209 -1.3587709e-07 -2.3710794e-07 -4.9925225e-08 -1.2059809e-07 -384.85209 0 1429158 -384.85209 -384.85209 4.5535493e-09 5.2707404e-09 3.2216655e-09 5.1682421e-09 -384.85209 0 Loop time of 0.960161 on 1 procs for 784 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.851657741 -384.85208519 -384.85208519 Force two-norm initial, final = 0.308498 9.8721e-12 Force max component initial, final = 0.193542 6.33641e-12 Final line search alpha, max atom move = 1 6.33641e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83605 | 0.83605 | 0.83605 | 0.0 | 87.07 Neigh | 0.016085 | 0.016085 | 0.016085 | 0.0 | 1.68 Comm | 0.038023 | 0.038023 | 0.038023 | 0.0 | 3.96 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.08 Other | | 0.06908 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429158 -384.8607 -384.8607 -25.553333 133.28188 -136.89205 -73.049831 -384.8607 0 1429200 -384.86083 -384.86083 2.4670973 0.15299882 2.5371532 4.7111398 -384.86083 0 1429300 -384.86084 -384.86084 -1.5160153 -2.2755313 -0.28732893 -1.9851858 -384.86084 0 1429400 -384.86084 -384.86084 0.33058997 0.21355336 0.067824799 0.71039175 -384.86084 0 1429500 -384.86084 -384.86084 0.045175734 0.034860226 0.020493668 0.080173307 -384.86084 0 1429600 -384.86084 -384.86084 0.0049464477 0.0031496601 0.0063229489 0.0053667341 -384.86084 0 1429700 -384.86084 -384.86084 0.00012264569 6.4443283e-05 0.00016868995 0.00013480382 -384.86084 0 1429702 -384.86084 -384.86084 0.00034258468 0.00055076545 0.0033481151 -0.0028711265 -384.86084 0 Loop time of 0.714276 on 1 procs for 544 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.860702057 -384.860840413 -384.860840413 Force two-norm initial, final = 0.247399 5.36272e-06 Force max component initial, final = 0.164622 4.02719e-06 Final line search alpha, max atom move = 1 4.02719e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63201 | 0.63201 | 0.63201 | 0.0 | 88.48 Neigh | 0.022635 | 0.022635 | 0.022635 | 0.0 | 3.17 Comm | 0.014512 | 0.014512 | 0.014512 | 0.0 | 2.03 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.07 Other | | 0.04449 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 1429702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429702 -384.85551 -384.85551 17.194722 125.02583 -117.6739 44.232237 -384.85551 0 1429800 -384.85559 -384.85559 0.3912419 0.34229182 0.49028718 0.34114671 -384.85559 0 1429900 -384.85559 -384.85559 0.59771993 -0.17998008 1.4155067 0.55763322 -384.85559 0 1430000 -384.85559 -384.85559 0.18337608 0.1142854 0.23654752 0.19929532 -384.85559 0 1430100 -384.85559 -384.85559 0.0080150531 0.07234536 -0.54394714 0.49564694 -384.85559 0 1430200 -384.85559 -384.85559 -0.00035903797 0.020708862 -0.055442139 0.033656163 -384.85559 0 1430300 -384.85559 -384.85559 -0.00034515014 -0.00063333689 -0.00047435377 7.2240232e-05 -384.85559 0 1430400 -384.85559 -384.85559 -0.00038507976 -1.1695113e-06 -0.00055292819 -0.00060114157 -384.85559 0 1430474 -384.85559 -384.85559 -3.586158e-10 2.2947719e-09 2.7242339e-09 -6.0948532e-09 -384.85559 0 Loop time of 0.949928 on 1 procs for 772 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.855511342 -384.855589499 -384.855589499 Force two-norm initial, final = 0.214038 1.22979e-11 Force max component initial, final = 0.150347 7.32906e-12 Final line search alpha, max atom move = 1 7.32906e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84388 | 0.84388 | 0.84388 | 0.0 | 88.84 Neigh | 0.0060542 | 0.0060542 | 0.0060542 | 0.0 | 0.64 Comm | 0.020013 | 0.020013 | 0.020013 | 0.0 | 2.11 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.08 Other | | 0.07913 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1430474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430474 -384.8342 -384.8342 65.758795 111.53168 -94.220698 179.9654 -384.8342 0 1430479 -384.83427 -384.83427 -46.461587 -95.697453 -89.64273 45.955421 -384.83427 0 Loop time of 0.023464 on 1 procs for 5 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.834197666 -384.83426947 -384.83426947 Force two-norm initial, final = 0.285463 0.176731 Force max component initial, final = 0.216418 0.11507 Final line search alpha, max atom move = 3.32916e-07 3.83088e-08 Iterations, force evaluations = 5 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018802 | 0.018802 | 0.018802 | 0.0 | 80.13 Neigh | 0.0022972 | 0.0022972 | 0.0022972 | 0.0 | 9.79 Comm | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.07 Other | | 0.001636 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 1430479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430479 -384.79523 -384.79523 71.970112 -6.0987782 -156.97614 378.98526 -384.79523 0 1430500 -384.79822 -384.79822 15.712949 4.9336132 35.237091 6.9681439 -384.79822 0 1430600 -384.79852 -384.79852 11.288469 8.0901586 9.9726418 15.802605 -384.79852 0 1430700 -384.79854 -384.79854 0.018317861 -0.0012475611 0.063610423 -0.00740928 -384.79854 0 1430800 -384.79854 -384.79854 -0.17426404 -0.23936339 -0.19496231 -0.08846641 -384.79854 0 1430900 -384.79854 -384.79854 -0.00066400832 0.00042305688 0.01081617 -0.013231252 -384.79854 0 1431000 -384.79854 -384.79854 7.9087566e-05 8.0509453e-05 0.00014546863 1.1284614e-05 -384.79854 0 1431100 -384.79854 -384.79854 5.2407676e-10 1.4440061e-09 -2.5417493e-08 2.5545718e-08 -384.79854 0 1431175 -384.79854 -384.79854 4.6616739e-10 7.6104278e-10 1.6643519e-09 -1.0268925e-09 -384.79854 0 Loop time of 0.88434 on 1 procs for 696 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.795229293 -384.798539158 -384.798539158 Force two-norm initial, final = 0.521608 3.12666e-12 Force max component initial, final = 0.455816 2.00241e-12 Final line search alpha, max atom move = 1 2.00241e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75329 | 0.75329 | 0.75329 | 0.0 | 85.18 Neigh | 0.047501 | 0.047501 | 0.047501 | 0.0 | 5.37 Comm | 0.022209 | 0.022209 | 0.022209 | 0.0 | 2.51 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.08 Other | | 0.06051 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431175 -384.74774 -384.74774 156.43458 56.844166 -32.961539 445.42111 -384.74774 0 1431200 -384.75014 -384.75014 14.005359 21.407971 14.066846 6.5412612 -384.75014 0 1431300 -384.75038 -384.75038 6.874434 -3.9158295 10.948677 13.590455 -384.75038 0 1431400 -384.75039 -384.75039 -0.11765886 -0.055864032 0.095824876 -0.39293742 -384.75039 0 1431500 -384.75039 -384.75039 0.04194239 0.050708511 0.048175957 0.026942703 -384.75039 0 1431572 -384.75039 -384.75039 0.038873179 0.029520972 0.038353813 0.048744753 -384.75039 0 Loop time of 0.518874 on 1 procs for 397 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.747741165 -384.750392082 -384.750392082 Force two-norm initial, final = 0.561087 8.26757e-05 Force max component initial, final = 0.535775 5.86196e-05 Final line search alpha, max atom move = 1 5.86196e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43319 | 0.43319 | 0.43319 | 0.0 | 83.49 Neigh | 0.039368 | 0.039368 | 0.039368 | 0.0 | 7.59 Comm | 0.013095 | 0.013095 | 0.013095 | 0.0 | 2.52 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.07 Other | | 0.03277 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431572 -384.69013 -384.69013 188.34707 32.131054 -4.8567527 537.76691 -384.69013 0 1431600 -384.69363 -384.69363 -113.75998 -135.27472 -119.56469 -86.440529 -384.69363 0 1431700 -384.69386 -384.69386 -5.561091 -9.9570034 -3.3697348 -3.3565349 -384.69386 0 1431800 -384.69387 -384.69387 0.60341169 0.76526136 0.71994698 0.32502672 -384.69387 0 1431900 -384.69387 -384.69387 -0.0023329389 0.010606998 0.0024815206 -0.020087336 -384.69387 0 1432000 -384.69387 -384.69387 0.005857051 -0.0088317298 0.0083358008 0.018067082 -384.69387 0 1432100 -384.69387 -384.69387 2.4425826e-05 2.1984236e-05 2.6299512e-07 5.1030248e-05 -384.69387 0 1432200 -384.69387 -384.69387 2.9760113e-07 2.9458759e-07 3.3160446e-07 2.6661133e-07 -384.69387 0 1432300 -384.69387 -384.69387 -8.1691353e-08 -1.0861551e-07 -9.7312713e-08 -3.9145837e-08 -384.69387 0 1432344 -384.69387 -384.69387 2.5591687e-09 4.3268529e-09 4.5989499e-09 -1.2482966e-09 -384.69387 0 Loop time of 0.930087 on 1 procs for 772 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 = -384.690134898 -384.693873152 -384.693873152 Force two-norm initial, final = 0.671346 9.88181e-12 Force max component initial, final = 0.646998 5.53495e-12 Final line search alpha, max atom move = 1 5.53495e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7953 | 0.7953 | 0.7953 | 0.0 | 85.51 Neigh | 0.04419 | 0.04419 | 0.04419 | 0.0 | 4.75 Comm | 0.023792 | 0.023792 | 0.023792 | 0.0 | 2.56 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.08 Other | | 0.06585 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 105 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432344 -384.62925 -384.62925 205.71105 9.3633861 17.27246 590.49731 -384.62925 0 1432400 -384.63349 -384.63349 15.591031 8.300757 16.550633 21.921703 -384.63349 0 1432500 -384.63364 -384.63364 0.12622236 0.11875361 0.11193588 0.14797758 -384.63364 0 1432600 -384.63364 -384.63364 0.054116845 -0.030907893 0.053752254 0.13950617 -384.63364 0 1432700 -384.63364 -384.63364 0.26499378 -0.14542791 0.055316989 0.88509226 -384.63364 0 1432794 -384.63364 -384.63364 0.0061251132 0.0024663564 0.010962804 0.0049461793 -384.63364 0 Loop time of 0.481905 on 1 procs for 450 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 = -384.629248183 -384.633637287 -384.633637287 Force two-norm initial, final = 0.735818 2.08431e-05 Force max component initial, final = 0.710636 1.31976e-05 Final line search alpha, max atom move = 1 1.31976e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40119 | 0.40119 | 0.40119 | 0.0 | 83.25 Neigh | 0.026659 | 0.026659 | 0.026659 | 0.0 | 5.53 Comm | 0.013886 | 0.013886 | 0.013886 | 0.0 | 2.88 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.01 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.10 Other | | 0.03964 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 57 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432794 -384.56911 -384.56911 209.86241 -7.716504 32.549762 604.75397 -384.56911 0 1432800 -384.57237 -384.57237 -234.38736 -234.40625 -294.67294 -174.08288 -384.57237 0 1432900 -384.57359 -384.57359 4.0941944 39.784628 -4.9583921 -22.543652 -384.57359 0 1433000 -384.57362 -384.57362 -0.30328867 0.4665375 -1.1785581 -0.19784545 -384.57362 0 1433100 -384.57362 -384.57362 -0.49360647 -0.54820782 -0.38935604 -0.54325554 -384.57362 0 1433200 -384.57362 -384.57362 0.042037657 0.0015607125 0.010746696 0.11380556 -384.57362 0 1433300 -384.57362 -384.57362 0.0015447219 0.0072716934 -0.00091020061 -0.0017273272 -384.57362 0 1433400 -384.57362 -384.57362 7.6765121e-06 -0.00019336017 0.00011189946 0.00010449025 -384.57362 0 1433500 -384.57362 -384.57362 -8.9154077e-07 -8.5364046e-07 -9.0747083e-07 -9.1351102e-07 -384.57362 0 1433539 -384.57362 -384.57362 -6.7297228e-08 -7.2280975e-08 -5.3681941e-08 -7.5928767e-08 -384.57362 0 Loop time of 1.31703 on 1 procs for 745 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.569110827 -384.573621214 -384.573621214 Force two-norm initial, final = 0.753784 2.79072e-10 Force max component initial, final = 0.728025 9.13865e-11 Final line search alpha, max atom move = 1 9.13865e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1191 | 1.1191 | 1.1191 | 0.0 | 84.97 Neigh | 0.044317 | 0.044317 | 0.044317 | 0.0 | 3.36 Comm | 0.022505 | 0.022505 | 0.022505 | 0.0 | 1.71 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.06 Other | | 0.1302 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433539 -384.51264 -384.51264 202.95442 -18.772976 41.282102 586.35413 -384.51264 0 1433600 -384.51668 -384.51668 -2.6904981 -2.3967698 0.2263391 -5.9010636 -384.51668 0 1433700 -384.51681 -384.51681 -0.27479025 -0.64321161 -0.58112207 0.39996293 -384.51681 0 1433800 -384.51682 -384.51682 -0.68579938 -1.3433213 -0.62685055 -0.0872263 -384.51682 0 1433900 -384.51682 -384.51682 0.03268678 0.0037953517 0.057489842 0.036775146 -384.51682 0 1433965 -384.51682 -384.51682 -0.00066795013 -0.0042625666 -0.0049920959 0.0072508121 -384.51682 0 Loop time of 0.506804 on 1 procs for 426 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 = -384.512637433 -384.5168174 -384.5168174 Force two-norm initial, final = 0.731412 1.19534e-05 Force max component initial, final = 0.706114 8.73018e-06 Final line search alpha, max atom move = 1 8.73018e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4131 | 0.4131 | 0.4131 | 0.0 | 81.51 Neigh | 0.033357 | 0.033357 | 0.033357 | 0.0 | 6.58 Comm | 0.014922 | 0.014922 | 0.014922 | 0.0 | 2.94 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.09 Other | | 0.04489 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433965 -384.46187 -384.46187 187.04819 -26.003999 44.278779 542.8698 -384.46187 0 1434000 -384.46518 -384.46518 -34.302856 17.835789 -79.312699 -41.431659 -384.46518 0 1434100 -384.46542 -384.46542 1.9231141 2.2691464 0.26297627 3.2372197 -384.46542 0 1434200 -384.46543 -384.46543 -0.4608424 -0.59623122 -0.49054146 -0.2957545 -384.46543 0 1434300 -384.46543 -384.46543 -0.38889309 -0.070583859 -0.70851964 -0.38757577 -384.46543 0 1434400 -384.46543 -384.46543 0.0054177644 0.01705512 -0.022192298 0.021390471 -384.46543 0 1434500 -384.46543 -384.46543 0.0006368739 0.0024649834 -0.00097646522 0.00042210355 -384.46543 0 1434600 -384.46543 -384.46543 0.0016337466 0.00098549632 0.0021649049 0.0017508386 -384.46543 0 1434700 -384.46543 -384.46543 -6.0267101e-06 5.5745173e-05 -6.559354e-05 -8.2317633e-06 -384.46543 0 1434775 -384.46543 -384.46543 1.4834692e-08 2.6292848e-08 7.96631e-09 1.0244918e-08 -384.46543 0 Loop time of 0.938485 on 1 procs for 810 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 = -384.461873564 -384.46542672 -384.46542672 Force two-norm initial, final = 0.677746 4.28438e-11 Force max component initial, final = 0.653973 3.16901e-11 Final line search alpha, max atom move = 1 3.16901e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78064 | 0.78064 | 0.78064 | 0.0 | 83.18 Neigh | 0.048369 | 0.048369 | 0.048369 | 0.0 | 5.15 Comm | 0.026362 | 0.026362 | 0.026362 | 0.0 | 2.81 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.09 Other | | 0.08213 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434775 -384.41776 -384.41776 165.95706 -27.80794 43.324218 482.3549 -384.41776 0 1434800 -384.42036 -384.42036 10.812983 15.273683 2.4757779 14.689488 -384.42036 0 1434900 -384.42055 -384.42055 8.3806179 4.9276397 11.254259 8.9599545 -384.42055 0 1435000 -384.42055 -384.42055 -0.19317078 -0.094398315 -0.10079792 -0.38431609 -384.42055 0 1435100 -384.42055 -384.42055 -0.19382449 -0.0017046878 -0.40949995 -0.17026884 -384.42055 0 1435200 -384.42055 -384.42055 0.0058692932 0.16440098 -0.064498415 -0.082294685 -384.42055 0 1435300 -384.42055 -384.42055 -0.0092508088 -0.012215737 -0.025313666 0.0097769764 -384.42055 0 1435400 -384.42055 -384.42055 -0.0052679758 -0.0092299781 -0.047535218 0.040961269 -384.42055 0 1435448 -384.42055 -384.42055 0.016703654 0.015987535 0.015919315 0.018204111 -384.42055 0 Loop time of 0.750182 on 1 procs for 673 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.417756727 -384.420552673 -384.420552673 Force two-norm initial, final = 0.602609 4.00434e-05 Force max component initial, final = 0.581265 2.19344e-05 Final line search alpha, max atom move = 1 2.19344e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62883 | 0.62883 | 0.62883 | 0.0 | 83.82 Neigh | 0.036201 | 0.036201 | 0.036201 | 0.0 | 4.83 Comm | 0.021545 | 0.021545 | 0.021545 | 0.0 | 2.87 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.09 Other | | 0.06273 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435448 -384.38063 -384.38063 142.01085 -24.839787 39.705014 411.16732 -384.38063 0 1435500 -384.38259 -384.38259 -1.2709808 -2.2836923 2.4834533 -4.0127035 -384.38259 0 1435600 -384.38266 -384.38266 1.7023776 0.38191759 3.8440101 0.88120501 -384.38266 0 1435700 -384.38266 -384.38266 0.53033699 0.082773352 2.0558993 -0.54766171 -384.38266 0 1435800 -384.38266 -384.38266 0.098428819 0.31931518 0.1761723 -0.20020102 -384.38266 0 1435900 -384.38266 -384.38266 -0.037178256 -0.07323009 0.010532615 -0.048837292 -384.38266 0 1436000 -384.38266 -384.38266 -0.0052536133 -0.0045501624 -0.0055028166 -0.005707861 -384.38266 0 1436100 -384.38266 -384.38266 -3.5461663e-05 -0.000140023 5.1191205e-05 -1.7553194e-05 -384.38266 0 1436200 -384.38266 -384.38266 1.5775206e-08 -5.4155108e-07 -5.286514e-07 1.1175281e-06 -384.38266 0 1436247 -384.38266 -384.38266 7.6079385e-09 1.2610764e-08 8.9817583e-09 1.2312934e-09 -384.38266 0 Loop time of 1.09617 on 1 procs for 799 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.380625095 -384.38265922 -384.38265922 Force two-norm initial, final = 0.513869 2.44991e-11 Force max component initial, final = 0.49563 1.52072e-11 Final line search alpha, max atom move = 1 1.52072e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95166 | 0.95166 | 0.95166 | 0.0 | 86.82 Neigh | 0.029041 | 0.029041 | 0.029041 | 0.0 | 2.65 Comm | 0.025122 | 0.025122 | 0.025122 | 0.0 | 2.29 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.08 Other | | 0.08928 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19516 ave 19516 max 19516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19516 Ave neighs/atom = 168.241 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436247 -384.35121 -384.35121 113.77764 -22.526739 33.105055 330.75462 -384.35121 0 1436300 -384.35249 -384.35249 -25.244288 -46.748056 -33.183576 4.1987686 -384.35249 0 1436400 -384.35254 -384.35254 0.06242904 -0.41562639 -0.55793328 1.1608468 -384.35254 0 1436500 -384.35254 -384.35254 0.26915719 0.59527915 0.16355338 0.04863903 -384.35254 0 1436600 -384.35254 -384.35254 -0.030934895 0.53127393 -0.050848516 -0.5732301 -384.35254 0 1436700 -384.35254 -384.35254 0.0087342976 0.010411963 0.0098147068 0.005976223 -384.35254 0 1436800 -384.35254 -384.35254 -0.00045130241 -0.00014096084 -0.00097856256 -0.00023438383 -384.35254 0 1436900 -384.35254 -384.35254 1.1927132e-06 4.3758944e-06 8.6253066e-07 -1.6602856e-06 -384.35254 0 1437000 -384.35254 -384.35254 -1.083536e-09 -9.3170749e-09 1.2357618e-08 -6.2911507e-09 -384.35254 0 1437017 -384.35254 -384.35254 8.609457e-09 -1.3855084e-07 1.4938984e-07 1.4989374e-08 -384.35254 0 Loop time of 0.972747 on 1 procs for 770 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.351210989 -384.352544012 -384.352544012 Force two-norm initial, final = 0.413705 2.48036e-10 Force max component initial, final = 0.398806 1.80162e-10 Final line search alpha, max atom move = 1 1.80162e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83851 | 0.83851 | 0.83851 | 0.0 | 86.20 Neigh | 0.034628 | 0.034628 | 0.034628 | 0.0 | 3.56 Comm | 0.024706 | 0.024706 | 0.024706 | 0.0 | 2.54 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.08 Other | | 0.07391 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19516 ave 19516 max 19516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19516 Ave neighs/atom = 168.241 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437017 -384.32956 -384.32956 84.312435 -20.576379 24.746196 248.76749 -384.32956 0 1437100 -384.33031 -384.33031 -6.937024 5.4426399 -9.0450876 -17.208624 -384.33031 0 1437200 -384.33032 -384.33032 -1.1551725 -1.2616208 0.16555002 -2.3694466 -384.33032 0 1437300 -384.33032 -384.33032 -0.4656168 -0.55545885 -0.86034171 0.018950172 -384.33032 0 1437400 -384.33032 -384.33032 0.038451739 0.05088723 0.030657682 0.033810306 -384.33032 0 1437500 -384.33032 -384.33032 -0.016547698 0.0028512573 -0.036503402 -0.01599095 -384.33032 0 1437600 -384.33032 -384.33032 -2.5094234e-05 -5.8592062e-05 6.4957705e-05 -8.1648344e-05 -384.33032 0 1437700 -384.33032 -384.33032 -6.2758238e-08 3.1607019e-07 -5.8083306e-07 7.648815e-08 -384.33032 0 1437771 -384.33032 -384.33032 3.6117648e-07 3.6047456e-07 3.5100963e-07 3.7204524e-07 -384.33032 0 Loop time of 1.00783 on 1 procs for 754 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.329560562 -384.3303226 -384.3303226 Force two-norm initial, final = 0.311427 7.57479e-10 Force max component initial, final = 0.300017 4.48669e-10 Final line search alpha, max atom move = 1 4.48669e-10 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82314 | 0.82314 | 0.82314 | 0.0 | 81.67 Neigh | 0.077916 | 0.077916 | 0.077916 | 0.0 | 7.73 Comm | 0.032426 | 0.032426 | 0.032426 | 0.0 | 3.22 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.08 Other | | 0.07337 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 Neighbor list builds = 58 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437771 -384.3146 -384.3146 58.543269 -11.51462 17.932178 169.21225 -384.3146 0 1437800 -384.31493 -384.31493 -1.8173332 -4.8079451 -0.4303397 -0.21371479 -384.31493 0 1437900 -384.31496 -384.31496 0.41488593 1.1903566 -1.3962857 1.450587 -384.31496 0 1438000 -384.31496 -384.31496 0.91032356 1.7083586 0.078160562 0.94445152 -384.31496 0 1438100 -384.31496 -384.31496 0.22814651 0.43229956 0.048453255 0.20368672 -384.31496 0 1438200 -384.31496 -384.31496 -0.011153886 -0.0049027787 -0.015494548 -0.013064332 -384.31496 0 1438230 -384.31496 -384.31496 -0.0005741715 -0.00045429652 -0.001241395 -2.6822952e-05 -384.31496 0 Loop time of 0.762727 on 1 procs for 459 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.314601804 -384.314958258 -384.314958258 Force two-norm initial, final = 0.211701 6.01636e-06 Force max component initial, final = 0.204107 1.64728e-06 Final line search alpha, max atom move = 1 1.64728e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65001 | 0.65001 | 0.65001 | 0.0 | 85.22 Neigh | 0.032081 | 0.032081 | 0.032081 | 0.0 | 4.21 Comm | 0.01423 | 0.01423 | 0.01423 | 0.0 | 1.87 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.07 Other | | 0.0658 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438230 -384.3066 -384.3066 31.498332 -4.2926498 9.5445865 89.243058 -384.3066 0 1438300 -384.3067 -384.3067 1.2593317 2.303544 1.0920529 0.38239829 -384.3067 0 1438400 -384.3067 -384.3067 0.20514685 -0.0040328828 0.59279979 0.026673656 -384.3067 0 1438500 -384.3067 -384.3067 0.18395877 0.074550826 0.27952462 0.19780085 -384.3067 0 1438600 -384.3067 -384.3067 -0.036378612 -0.05136922 0.10864179 -0.16640841 -384.3067 0 1438700 -384.3067 -384.3067 0.00043434401 0.014691841 -0.028197377 0.014808569 -384.3067 0 1438800 -384.3067 -384.3067 0.00051686905 0.00075033981 5.3864855e-05 0.00074640249 -384.3067 0 1438900 -384.3067 -384.3067 1.2245229e-05 -0.00014250094 8.0636384e-05 9.8600237e-05 -384.3067 0 1439000 -384.3067 -384.3067 4.2034512e-09 4.362383e-09 -2.980578e-09 1.1228549e-08 -384.3067 0 1439079 -384.3067 -384.3067 2.5388685e-09 -8.0919197e-10 1.2690574e-08 -4.2647769e-09 -384.3067 0 Loop time of 1.11592 on 1 procs for 849 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.3065995 -384.306701244 -384.306701244 Force two-norm initial, final = 0.111551 1.72326e-11 Force max component initial, final = 0.107659 1.53103e-11 Final line search alpha, max atom move = 1 1.53103e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96022 | 0.96022 | 0.96022 | 0.0 | 86.05 Neigh | 0.02711 | 0.02711 | 0.02711 | 0.0 | 2.43 Comm | 0.039285 | 0.039285 | 0.039285 | 0.0 | 3.52 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.08 Other | | 0.08832 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1439079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439079 -384.30586 -384.30586 3.2864792 1.2991079 0.78763578 7.7726938 -384.30586 0 1439100 -384.30586 -384.30586 -1.4046771 -1.2867461 0.47253995 -3.399825 -384.30586 0 1439200 -384.30586 -384.30586 1.2196022 2.7528872 0.06856275 0.83735659 -384.30586 0 1439300 -384.30586 -384.30586 0.21377136 -0.021304823 0.14709805 0.51552085 -384.30586 0 1439400 -384.30586 -384.30586 0.06612877 0.00022976694 0.087541285 0.11061526 -384.30586 0 1439500 -384.30586 -384.30586 -0.047676001 -0.31706016 0.057514237 0.11651792 -384.30586 0 1439600 -384.30586 -384.30586 -4.1212461e-05 -0.00041937282 0.00049125103 -0.00019551559 -384.30586 0 1439700 -384.30586 -384.30586 3.1800563e-05 -7.4379336e-05 4.6424165e-05 0.00012335686 -384.30586 0 1439800 -384.30586 -384.30586 -7.1164355e-07 5.9846881e-07 -1.8894634e-06 -8.4393605e-07 -384.30586 0 1439871 -384.30586 -384.30586 -3.5665895e-10 6.4709798e-11 -1.1809623e-09 4.627563e-11 -384.30586 0 Loop time of 0.871384 on 1 procs for 792 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.305856251 -384.30586409 -384.30586409 Force two-norm initial, final = 0.0118876 3.94039e-12 Force max component initial, final = 0.00937728 1.42477e-12 Final line search alpha, max atom move = 1 1.42477e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75402 | 0.75402 | 0.75402 | 0.0 | 86.53 Neigh | 0.0037861 | 0.0037861 | 0.0037861 | 0.0 | 0.43 Comm | 0.020354 | 0.020354 | 0.020354 | 0.0 | 2.34 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.09 Other | | 0.09228 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1439871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439871 -384.31272 -384.31272 -25.892511 5.893112 -8.9280152 -74.642629 -384.31272 0 1439900 -384.31278 -384.31278 -4.2059081 1.9879459 -8.6123796 -5.9932908 -384.31278 0 1440000 -384.31279 -384.31279 0.33229332 0.12284196 0.15731491 0.71672308 -384.31279 0 1440100 -384.31279 -384.31279 0.43722689 -0.00052021521 0.90514529 0.40705561 -384.31279 0 1440200 -384.31279 -384.31279 0.019786114 0.045573002 -0.015852903 0.029638243 -384.31279 0 1440300 -384.31279 -384.31279 0.017572329 0.013776632 0.021162731 0.017777622 -384.31279 0 1440400 -384.31279 -384.31279 0.0012971876 0.0014736163 0.0014941694 0.00092377718 -384.31279 0 1440500 -384.31279 -384.31279 1.7036344e-06 2.0996546e-06 1.5670753e-06 1.4441735e-06 -384.31279 0 1440600 -384.31279 -384.31279 -7.3040384e-10 8.6902449e-10 4.5151207e-09 -7.5753567e-09 -384.31279 0 1440633 -384.31279 -384.31279 9.1668607e-09 6.5578286e-09 6.460946e-09 1.4481808e-08 -384.31279 0 Loop time of 0.84658 on 1 procs for 762 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.312717095 -384.312794059 -384.312794059 Force two-norm initial, final = 0.093742 2.08744e-11 Force max component initial, final = 0.0900523 1.74717e-11 Final line search alpha, max atom move = 1 1.74717e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.736 | 0.736 | 0.736 | 0.0 | 86.94 Neigh | 0.009413 | 0.009413 | 0.009413 | 0.0 | 1.11 Comm | 0.020448 | 0.020448 | 0.020448 | 0.0 | 2.42 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.08 Other | | 0.07986 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440633 -384.32689 -384.32689 -53.127179 10.812459 -17.326083 -152.86791 -384.32689 0 1440700 -384.32719 -384.32719 -4.6994428 -2.1970909 -9.3866082 -2.5146294 -384.32719 0 1440800 -384.3272 -384.3272 0.073078909 0.21978165 -0.50414836 0.50360343 -384.3272 0 1440900 -384.3272 -384.3272 -0.0037008412 -0.2177379 -0.22635836 0.43299374 -384.3272 0 1441000 -384.3272 -384.3272 0.0078121178 0.010959901 0.0015887409 0.010887711 -384.3272 0 1441100 -384.3272 -384.3272 0.00024107078 0.00018914145 0.00030377266 0.00023029825 -384.3272 0 1441200 -384.3272 -384.3272 4.8037506e-06 7.4335376e-06 1.4162157e-06 5.5614984e-06 -384.3272 0 1441300 -384.3272 -384.3272 -2.3608701e-07 -1.6676096e-07 -5.1819252e-07 -2.3307549e-08 -384.3272 0 1441372 -384.3272 -384.3272 -8.3677117e-10 -6.3271231e-10 -3.6570421e-09 1.7794409e-09 -384.3272 0 Loop time of 0.818842 on 1 procs for 739 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.326890348 -384.327196269 -384.327196269 Force two-norm initial, final = 0.191394 5.82755e-12 Force max component initial, final = 0.184417 4.41135e-12 Final line search alpha, max atom move = 1 4.41135e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69133 | 0.69133 | 0.69133 | 0.0 | 84.43 Neigh | 0.01419 | 0.01419 | 0.01419 | 0.0 | 1.73 Comm | 0.019779 | 0.019779 | 0.019779 | 0.0 | 2.42 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.09 Other | | 0.09265 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441372 -384.34812 -384.34812 -78.242016 16.791411 -23.506067 -228.01139 -384.34812 0 1441400 -384.34873 -384.34873 -10.474071 -20.727511 -10.409523 -0.28517966 -384.34873 0 1441500 -384.3488 -384.3488 1.3808019 0.76655098 -2.7125396 6.0883942 -384.3488 0 1441600 -384.3488 -384.3488 0.59389736 0.68304331 0.46871941 0.62992935 -384.3488 0 1441700 -384.3488 -384.3488 -0.089308758 -0.10806811 -0.042846951 -0.11701121 -384.3488 0 1441800 -384.3488 -384.3488 0.033328214 0.048987414 0.023174 0.027823227 -384.3488 0 1441900 -384.3488 -384.3488 6.6211263e-05 5.9718894e-05 7.9089228e-05 5.9825665e-05 -384.3488 0 1442000 -384.3488 -384.3488 2.9265924e-06 2.3830813e-06 3.4869723e-06 2.9097235e-06 -384.3488 0 1442100 -384.3488 -384.3488 -1.2675298e-08 -3.1237355e-08 -1.0648765e-08 3.8602248e-09 -384.3488 0 1442152 -384.3488 -384.3488 -5.6550576e-09 3.7725887e-10 -1.7730623e-08 3.8819164e-10 -384.3488 0 Loop time of 1.03208 on 1 procs for 780 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.34811603 -384.348797582 -384.348797582 Force two-norm initial, final = 0.285166 2.50334e-11 Force max component initial, final = 0.275038 2.13844e-11 Final line search alpha, max atom move = 1 2.13844e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86538 | 0.86538 | 0.86538 | 0.0 | 83.85 Neigh | 0.03726 | 0.03726 | 0.03726 | 0.0 | 3.61 Comm | 0.035176 | 0.035176 | 0.035176 | 0.0 | 3.41 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.07 Other | | 0.09339 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442152 -384.37706 -384.37706 -104.76788 17.628986 -31.333566 -300.59906 -384.37706 0 1442200 -384.3782 -384.3782 -0.41283416 -5.9501208 -22.711997 27.423615 -384.3782 0 1442300 -384.37826 -384.37826 -0.82020787 -2.2734743 -0.70543726 0.51828798 -384.37826 0 1442400 -384.37826 -384.37826 -0.0013833712 0.032327135 -0.05777743 0.021300182 -384.37826 0 1442500 -384.37826 -384.37826 0.0014279229 -0.026580914 0.0071985739 0.023666108 -384.37826 0 1442600 -384.37826 -384.37826 -1.9189458e-07 -2.0096439e-06 2.7474894e-06 -1.3135292e-06 -384.37826 0 1442629 -384.37826 -384.37826 2.3258129e-07 -9.2936598e-07 -8.557947e-07 2.4829045e-06 -384.37826 0 Loop time of 0.530704 on 1 procs for 477 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 = -384.377058232 -384.378257762 -384.378257762 Force two-norm initial, final = 0.375694 1.40687e-08 Force max component initial, final = 0.362537 2.99469e-09 Final line search alpha, max atom move = 1 2.99469e-09 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42626 | 0.42626 | 0.42626 | 0.0 | 80.32 Neigh | 0.033933 | 0.033933 | 0.033933 | 0.0 | 6.39 Comm | 0.014472 | 0.014472 | 0.014472 | 0.0 | 2.73 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.10 Other | | 0.0554 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442629 -384.41332 -384.41332 -128.23101 20.083955 -36.875423 -367.90157 -384.41332 0 1442700 -384.41512 -384.41512 -2.0800847 0.68584097 0.5991234 -7.5252186 -384.41512 0 1442800 -384.41514 -384.41514 0.021644076 -0.14644541 1.0454129 -0.83403525 -384.41514 0 1442900 -384.41514 -384.41514 -0.32364225 -0.29359484 -0.36174954 -0.31558237 -384.41514 0 1443000 -384.41514 -384.41514 -0.088226941 -0.076143564 -0.11842946 -0.070107801 -384.41514 0 1443100 -384.41514 -384.41514 -9.856008e-07 8.3852887e-06 -3.4399587e-06 -7.9021324e-06 -384.41514 0 1443200 -384.41514 -384.41514 9.402324e-07 2.113319e-06 1.0103563e-07 6.0634262e-07 -384.41514 0 1443250 -384.41514 -384.41514 -1.8521711e-08 -3.0853194e-09 1.9572839e-08 -7.2052653e-08 -384.41514 0 Loop time of 0.728238 on 1 procs for 621 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.413320614 -384.415143523 -384.415143523 Force two-norm initial, final = 0.459629 9.06821e-11 Force max component initial, final = 0.44361 8.68875e-11 Final line search alpha, max atom move = 1 8.68875e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63597 | 0.63597 | 0.63597 | 0.0 | 87.33 Neigh | 0.020913 | 0.020913 | 0.020913 | 0.0 | 2.87 Comm | 0.017943 | 0.017943 | 0.017943 | 0.0 | 2.46 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.08 Other | | 0.05267 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443250 -384.45653 -384.45653 -148.78901 22.178026 -40.315558 -428.2295 -384.45653 0 1443300 -384.45892 -384.45892 20.291925 4.1578931 37.170692 19.54719 -384.45892 0 1443400 -384.45904 -384.45904 -0.29544974 0.16587326 -0.5479515 -0.50427098 -384.45904 0 1443500 -384.45904 -384.45904 0.38438372 0.432752 0.71387071 0.0065284604 -384.45904 0 1443600 -384.45904 -384.45904 0.04113621 -0.069981329 0.10177847 0.091611492 -384.45904 0 1443700 -384.45904 -384.45904 -0.0067603901 -0.0086546311 -0.011154473 -0.00047206616 -384.45904 0 1443800 -384.45904 -384.45904 -0.0033696626 -0.0071543991 -0.0052614129 0.0023068241 -384.45904 0 1443900 -384.45904 -384.45904 -0.0044952022 -0.006272122 -0.0033773101 -0.0038361744 -384.45904 0 1443924 -384.45904 -384.45904 0.0015326251 0.001563573 0.0014593963 0.001574906 -384.45904 0 Loop time of 0.826212 on 1 procs for 674 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.456532997 -384.459041563 -384.459041563 Force two-norm initial, final = 0.534777 3.22659e-06 Force max component initial, final = 0.516217 1.89872e-06 Final line search alpha, max atom move = 1 1.89872e-06 Iterations, force evaluations = 674 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6922 | 0.6922 | 0.6922 | 0.0 | 83.78 Neigh | 0.044353 | 0.044353 | 0.044353 | 0.0 | 5.37 Comm | 0.031798 | 0.031798 | 0.031798 | 0.0 | 3.85 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.07 Other | | 0.05709 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443924 -384.50635 -384.50635 -166.83442 20.173883 -41.525181 -479.15195 -384.50635 0 1444000 -384.50948 -384.50948 27.051577 28.648998 13.108082 39.397652 -384.50948 0 1444100 -384.50955 -384.50955 -4.6802981 -6.0114761 -2.0022045 -6.0272137 -384.50955 0 1444200 -384.50955 -384.50955 0.17303029 0.13345264 0.15750873 0.22812951 -384.50955 0 1444300 -384.50955 -384.50955 0.0014110316 0.0043409883 -0.0016639234 0.00155603 -384.50955 0 1444400 -384.50955 -384.50955 0.00020252027 0.0034925196 -0.00014652833 -0.0027384305 -384.50955 0 1444500 -384.50955 -384.50955 4.5177177e-05 4.5008941e-05 2.3525596e-05 6.6996993e-05 -384.50955 0 1444600 -384.50955 -384.50955 1.8685736e-08 1.2026593e-08 -3.7082364e-08 8.1112977e-08 -384.50955 0 1444700 -384.50955 -384.50955 1.009016e-08 -7.0013194e-08 6.1014653e-08 3.9269022e-08 -384.50955 0 1444742 -384.50955 -384.50955 -5.8800447e-10 -1.731919e-10 -8.13174e-10 -7.776475e-10 -384.50955 0 Loop time of 0.987622 on 1 procs for 818 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.506354378 -384.50954778 -384.50954778 Force two-norm initial, final = 0.597959 2.13547e-12 Force max component initial, final = 0.577429 9.79675e-13 Final line search alpha, max atom move = 1 9.79675e-13 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73671 | 0.73671 | 0.73671 | 0.0 | 74.59 Neigh | 0.1284 | 0.1284 | 0.1284 | 0.0 | 13.00 Comm | 0.025527 | 0.025527 | 0.025527 | 0.0 | 2.58 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.09 Other | | 0.09593 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444742 -384.56187 -384.56187 -180.71344 13.775185 -39.469146 -516.44635 -384.56187 0 1444777 -384.56605 -384.56605 12.227301 -72.441964 22.386416 86.737452 -384.56605 0 Loop time of 0.0855801 on 1 procs for 35 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.561871959 -384.566049705 -384.566049705 Force two-norm initial, final = 0.643971 0.139708 Force max component initial, final = 0.62217 0.104524 Final line search alpha, max atom move = 4.67622e-07 4.88777e-08 Iterations, force evaluations = 35 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06404 | 0.06404 | 0.06404 | 0.0 | 74.83 Neigh | 0.014786 | 0.014786 | 0.014786 | 0.0 | 17.28 Comm | 0.0024555 | 0.0024555 | 0.0024555 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.06 Other | | 0.004248 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 1444777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444777 -384.62065 -384.62065 -172.48005 -68.130063 -8.2279749 -441.0821 -384.62065 0 1444800 -384.6249 -384.6249 127.28268 269.47829 5.4462006 106.92357 -384.6249 0 1444900 -384.62593 -384.62593 -14.046132 -1.0475496 -10.281416 -30.809432 -384.62593 0 1445000 -384.62596 -384.62596 -1.5114548 -1.6754057 -1.7042601 -1.1546986 -384.62596 0 1445100 -384.62596 -384.62596 -0.54694405 -1.0830243 -0.14529961 -0.41250821 -384.62596 0 1445200 -384.62596 -384.62596 0.070662734 0.73179993 -1.1554628 0.63565106 -384.62596 0 1445300 -384.62596 -384.62596 0.039718677 0.13115952 0.049870237 -0.061873722 -384.62596 0 1445400 -384.62596 -384.62596 0.011792467 0.0032386823 0.015179638 0.016959081 -384.62596 0 1445500 -384.62596 -384.62596 -0.00099956301 -0.0010319546 0.0002789006 -0.0022456351 -384.62596 0 1445600 -384.62596 -384.62596 -2.1563148e-06 -5.1838792e-05 5.1305768e-05 -5.935921e-06 -384.62596 0 1445700 -384.62596 -384.62596 -3.2025097e-08 1.5142504e-07 -1.9692699e-07 -5.0573337e-08 -384.62596 0 1445800 -384.62596 -384.62596 -1.8703567e-08 -6.1245278e-09 -1.0610568e-08 -3.9375606e-08 -384.62596 0 1445803 -384.62596 -384.62596 1.3408005e-09 -5.9746348e-10 9.1901506e-10 3.7008499e-09 -384.62596 0 Loop time of 1.18857 on 1 procs for 1026 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.620647418 -384.625962324 -384.625962324 Force two-norm initial, final = 0.56137 6.69111e-12 Force max component initial, final = 0.531189 4.45729e-12 Final line search alpha, max atom move = 1 4.45729e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0057 | 1.0057 | 1.0057 | 0.0 | 84.61 Neigh | 0.049107 | 0.049107 | 0.049107 | 0.0 | 4.13 Comm | 0.030349 | 0.030349 | 0.030349 | 0.0 | 2.55 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.08 Other | | 0.1022 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445803 -384.68216 -384.68216 -185.48351 -8.9821087 -19.9737 -527.49474 -384.68216 0 1445900 -384.68619 -384.68619 11.996346 16.850011 4.7015816 14.437444 -384.68619 0 1446000 -384.68622 -384.68622 -0.035829185 0.23070656 0.026490137 -0.36468426 -384.68622 0 1446100 -384.68622 -384.68622 0.42880663 0.25628601 0.6935702 0.33656368 -384.68622 0 1446200 -384.68622 -384.68622 -0.041779981 -0.05328111 -0.046315059 -0.025743774 -384.68622 0 1446300 -384.68622 -384.68622 0.0010486077 0.0025248847 -0.0081436096 0.008764548 -384.68622 0 1446400 -384.68622 -384.68622 -0.00013842636 0.00024296502 -0.00012215329 -0.00053609081 -384.68622 0 1446500 -384.68622 -384.68622 2.5348958e-05 2.1810503e-05 3.3023501e-05 2.1212869e-05 -384.68622 0 1446600 -384.68622 -384.68622 -6.5506286e-08 -5.360711e-08 -8.9198823e-08 -5.3712925e-08 -384.68622 0 1446700 -384.68622 -384.68622 1.9569666e-09 1.6643086e-09 1.7827936e-09 2.4237976e-09 -384.68622 0 1446800 -384.68622 -384.68622 6.053827e-10 8.3392864e-10 1.1626957e-09 -1.8047624e-10 -384.68622 0 1446816 -384.68622 -384.68622 1.0814415e-09 3.0051569e-09 1.1929938e-09 -9.5382622e-10 -384.68622 0 Loop time of 1.27295 on 1 procs for 1013 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.682159516 -384.686221709 -384.686221709 Force two-norm initial, final = 0.65702 4.17956e-12 Force max component initial, final = 0.635043 3.6159e-12 Final line search alpha, max atom move = 1 3.6159e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0721 | 1.0721 | 1.0721 | 0.0 | 84.22 Neigh | 0.069565 | 0.069565 | 0.069565 | 0.0 | 5.46 Comm | 0.043687 | 0.043687 | 0.043687 | 0.0 | 3.43 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.07 Other | | 0.08648 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446816 -384.73973 -384.73973 -172.85433 -27.878334 -0.9688263 -489.71583 -384.73973 0 1446900 -384.74321 -384.74321 -2.007156 2.6843646 -2.5239014 -6.1819312 -384.74321 0 1447000 -384.74328 -384.74328 3.0940678 6.2119831 0.42463143 2.6455889 -384.74328 0 1447100 -384.74328 -384.74328 0.45247073 -0.20863064 0.59392244 0.97212039 -384.74328 0 1447200 -384.74328 -384.74328 -0.067512407 0.052979049 -0.17210843 -0.083407843 -384.74328 0 1447300 -384.74328 -384.74328 -0.015548783 -0.013510588 -0.016400231 -0.016735531 -384.74328 0 1447400 -384.74328 -384.74328 0.00057915073 0.00041997312 0.00067104851 0.00064643055 -384.74328 0 1447500 -384.74328 -384.74328 -6.5875747e-06 -3.9919654e-06 -7.6852531e-06 -8.0855056e-06 -384.74328 0 1447600 -384.74328 -384.74328 -1.6140876e-09 -4.351699e-09 -2.582774e-09 2.0922102e-09 -384.74328 0 1447606 -384.74328 -384.74328 -1.7613276e-08 -1.9994876e-08 -1.3859845e-08 -1.8985107e-08 -384.74328 0 Loop time of 0.946188 on 1 procs for 790 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.739733655 -384.743281131 -384.743281131 Force two-norm initial, final = 0.610817 3.73855e-11 Force max component initial, final = 0.589372 2.40524e-11 Final line search alpha, max atom move = 1 2.40524e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82169 | 0.82169 | 0.82169 | 0.0 | 86.84 Neigh | 0.033414 | 0.033414 | 0.033414 | 0.0 | 3.53 Comm | 0.023113 | 0.023113 | 0.023113 | 0.0 | 2.44 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.08 Other | | 0.06702 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 79 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447606 -384.7903 -384.7903 -149.20936 -51.533476 24.298944 -420.39355 -384.7903 0 1447700 -384.79289 -384.79289 18.940583 27.913082 12.871899 16.036767 -384.79289 0 1447800 -384.79292 -384.79292 0.68089667 0.97282737 1.0614067 0.0084559716 -384.79292 0 1447900 -384.79292 -384.79292 0.32320944 -0.31026319 0.68238334 0.59750817 -384.79292 0 1448000 -384.79292 -384.79292 -0.012479928 -0.011199247 -0.005629541 -0.020610995 -384.79292 0 1448100 -384.79292 -384.79292 -0.017224657 -0.037510173 -0.0081528777 -0.0060109216 -384.79292 0 1448145 -384.79292 -384.79292 -7.6589502e-05 -0.0014139913 1.083035e-06 0.0011831398 -384.79292 0 Loop time of 0.613125 on 1 procs for 539 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790295093 -384.792922134 -384.792922134 Force two-norm initial, final = 0.528273 4.83169e-06 Force max component initial, final = 0.505799 1.70065e-06 Final line search alpha, max atom move = 1 1.70065e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49838 | 0.49838 | 0.49838 | 0.0 | 81.28 Neigh | 0.037647 | 0.037647 | 0.037647 | 0.0 | 6.14 Comm | 0.031728 | 0.031728 | 0.031728 | 0.0 | 5.17 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.08 Other | | 0.04476 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448145 -384.82995 -384.82995 -116.61492 -83.594524 54.212366 -320.46262 -384.82995 0 1448200 -384.83144 -384.83144 -3.0913441 -0.84319456 -14.464696 6.0338583 -384.83144 0 1448300 -384.83148 -384.83148 -1.2840669 -1.6885668 -0.17252421 -1.9911096 -384.83148 0 1448400 -384.83148 -384.83148 0.63230618 1.163345 0.26998047 0.46359309 -384.83148 0 1448500 -384.83148 -384.83148 -0.25738199 -0.32868876 -0.39039023 -0.053066994 -384.83148 0 1448600 -384.83148 -384.83148 -0.037908677 0.067098885 -0.056746689 -0.12407823 -384.83148 0 1448700 -384.83148 -384.83148 -0.18245459 -0.023593106 -0.24622549 -0.27754516 -384.83148 0 1448800 -384.83148 -384.83148 -0.047840416 -0.017619198 -0.040997955 -0.084904094 -384.83148 0 1448900 -384.83148 -384.83148 0.00093426224 0.0054413445 -0.0039500265 0.0013114687 -384.83148 0 1449000 -384.83148 -384.83148 3.2297843e-06 3.0941639e-06 3.2853318e-06 3.3098573e-06 -384.83148 0 1449100 -384.83148 -384.83148 2.8909883e-08 -3.5202754e-08 8.4768761e-08 3.7163642e-08 -384.83148 0 1449140 -384.83148 -384.83148 2.955828e-08 4.8502019e-08 1.9187396e-08 2.0985426e-08 -384.83148 0 Loop time of 1.12508 on 1 procs for 995 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.829946666 -384.831478663 -384.831478663 Force two-norm initial, final = 0.417052 6.88584e-11 Force max component initial, final = 0.385477 5.83314e-11 Final line search alpha, max atom move = 1 5.83314e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96871 | 0.96871 | 0.96871 | 0.0 | 86.10 Neigh | 0.029732 | 0.029732 | 0.029732 | 0.0 | 2.64 Comm | 0.027569 | 0.027569 | 0.027569 | 0.0 | 2.45 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.09 Other | | 0.0979 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449140 -384.85428 -384.85428 -71.514994 -107.12059 86.013637 -193.43803 -384.85428 0 1449200 -384.85486 -384.85486 2.7379311 2.0552476 3.2256819 2.9328637 -384.85486 0 1449300 -384.85487 -384.85487 0.730328 0.98396137 0.56156223 0.64546039 -384.85487 0 1449400 -384.85487 -384.85487 0.27916225 0.6598793 -0.083351859 0.2609593 -384.85487 0 1449500 -384.85487 -384.85487 0.092343412 0.15324079 0.054468317 0.06932113 -384.85487 0 1449600 -384.85487 -384.85487 0.019926779 -0.10852981 0.10223646 0.066073684 -384.85487 0 1449700 -384.85487 -384.85487 -0.00088739986 0.0054055347 -0.004534972 -0.0035327623 -384.85487 0 1449800 -384.85487 -384.85487 0.0097794199 0.028266097 0.0016693437 -0.00059718154 -384.85487 0 1449900 -384.85487 -384.85487 1.0465018e-05 -0.0011609051 0.0010865199 0.00010578026 -384.85487 0 1449939 -384.85487 -384.85487 -1.0101084e-06 -1.2093848e-06 -5.8112293e-07 -1.2398175e-06 -384.85487 0 Loop time of 0.840261 on 1 procs for 799 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.854282997 -384.854869814 -384.854869814 Force two-norm initial, final = 0.292594 4.3226e-09 Force max component initial, final = 0.232642 1.49126e-09 Final line search alpha, max atom move = 1 1.49126e-09 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71357 | 0.71357 | 0.71357 | 0.0 | 84.92 Neigh | 0.021823 | 0.021823 | 0.021823 | 0.0 | 2.60 Comm | 0.022091 | 0.022091 | 0.022091 | 0.0 | 2.63 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.09 Other | | 0.08184 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 49 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 : 1449939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449939 -384.86213 -384.86213 -23.454573 -125.7028 114.94831 -59.609233 -384.86213 0 1450000 -384.86223 -384.86223 0.82574761 4.3379975 0.81110505 -2.6718597 -384.86223 0 1450100 -384.86224 -384.86224 1.2231233 2.6666674 1.3324679 -0.32976534 -384.86224 0 1450200 -384.86224 -384.86224 0.44823388 -1.1125833 0.60830115 1.8489838 -384.86224 0 1450300 -384.86224 -384.86224 -0.91311711 0.048545361 0.8710723 -3.658969 -384.86224 0 1450400 -384.86224 -384.86224 -0.15058664 -0.12738313 -0.28524551 -0.039131288 -384.86224 0 1450500 -384.86224 -384.86224 -0.033799902 0.0056369511 -0.032125565 -0.074911092 -384.86224 0 1450600 -384.86224 -384.86224 -0.022528168 -0.043799884 -0.042261881 0.018477259 -384.86224 0 1450656 -384.86224 -384.86224 -0.0010854525 -0.018808573 -0.01525396 0.030806175 -384.86224 0 Loop time of 0.956484 on 1 procs for 717 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.862133063 -384.862237752 -384.862237752 Force two-norm initial, final = 0.218265 4.72307e-05 Force max component initial, final = 0.151164 3.70471e-05 Final line search alpha, max atom move = 1 3.70471e-05 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86966 | 0.86966 | 0.86966 | 0.0 | 90.92 Neigh | 0.0051169 | 0.0051169 | 0.0051169 | 0.0 | 0.53 Comm | 0.019524 | 0.019524 | 0.019524 | 0.0 | 2.04 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.07 Other | | 0.06137 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450656 -384.85515 -384.85515 20.556734 -135.71454 136.27939 61.10535 -384.85515 0 1450700 -384.85526 -384.85526 2.2558692 -0.54978451 2.4246985 4.8926935 -384.85526 0 1450800 -384.85526 -384.85526 -0.01696195 -0.10774913 0.22076524 -0.16390196 -384.85526 0 1450900 -384.85526 -384.85526 -0.13304836 -0.26201528 -0.14857376 0.011443967 -384.85526 0 1451000 -384.85526 -384.85526 -0.1504762 -0.30309658 -0.068524364 -0.079807644 -384.85526 0 1451100 -384.85526 -384.85526 0.095371594 0.056471679 0.059445541 0.17019756 -384.85526 0 1451200 -384.85526 -384.85526 0.0126984 -0.049559803 0.029895476 0.057759527 -384.85526 0 1451300 -384.85526 -384.85526 0.057777431 0.086237406 0.081376557 0.0057183306 -384.85526 0 1451400 -384.85526 -384.85526 -0.003615545 -0.0016183895 -0.0057644069 -0.0034638385 -384.85526 0 1451500 -384.85526 -384.85526 -1.1903639e-05 8.107559e-05 -4.9909609e-05 -6.68769e-05 -384.85526 0 1451600 -384.85526 -384.85526 2.6949574e-07 1.1935059e-06 -7.0793503e-07 3.2291634e-07 -384.85526 0 1451666 -384.85526 -384.85526 5.5379658e-10 1.0247448e-09 1.3216395e-09 -6.8499459e-10 -384.85526 0 Loop time of 1.11173 on 1 procs for 1010 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.855149652 -384.855261134 -384.855261134 Force two-norm initial, final = 0.243749 4.24719e-12 Force max component initial, final = 0.163877 1.58894e-12 Final line search alpha, max atom move = 1 1.58894e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99444 | 0.99444 | 0.99444 | 0.0 | 89.45 Neigh | 0.0079827 | 0.0079827 | 0.0079827 | 0.0 | 0.72 Comm | 0.025954 | 0.025954 | 0.025954 | 0.0 | 2.33 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.08 Other | | 0.08224 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451666 -384.83664 -384.83664 56.673777 -136.88556 151.35604 155.55086 -384.83664 0 1451700 -384.83701 -384.83701 -3.1867732 -1.6502594 0.1581109 -8.068171 -384.83701 0 1451800 -384.83704 -384.83704 -0.75548702 0.28319417 -0.81604187 -1.7336134 -384.83704 0 1451900 -384.83704 -384.83704 2.6853561e-05 0.0018935836 -0.019533718 0.017720695 -384.83704 0 1452000 -384.83704 -384.83704 0.0015503862 0.0066084173 0.0047654107 -0.0067226693 -384.83704 0 1452100 -384.83704 -384.83704 1.2140426e-07 1.6443898e-07 5.9986509e-08 1.3978728e-07 -384.83704 0 1452168 -384.83704 -384.83704 1.0727586e-08 1.198982e-08 1.1368571e-08 8.8243672e-09 -384.83704 0 Loop time of 0.519108 on 1 procs for 502 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 = -384.836640576 -384.83703665 -384.83703665 Force two-norm initial, final = 0.312986 2.52402e-11 Force max component initial, final = 0.187057 1.4424e-11 Final line search alpha, max atom move = 1 1.4424e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43812 | 0.43812 | 0.43812 | 0.0 | 84.40 Neigh | 0.018918 | 0.018918 | 0.018918 | 0.0 | 3.64 Comm | 0.018055 | 0.018055 | 0.018055 | 0.0 | 3.48 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.10 Other | | 0.04338 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452168 -384.85867 -384.85867 -67.33041 -22.617376 2.2939946 -181.66785 -384.85867 0 1452200 -384.85913 -384.85913 -3.2068134 -11.794079 2.6164841 -0.44284513 -384.85913 0 1452300 -384.85916 -384.85916 0.50012024 0.65194484 0.62784425 0.22057163 -384.85916 0 1452400 -384.85916 -384.85916 0.59162116 0.64529398 0.31319514 0.81637436 -384.85916 0 1452500 -384.85916 -384.85916 0.28856529 0.30733496 0.22927845 0.32908246 -384.85916 0 1452600 -384.85916 -384.85916 0.046366183 -0.012381121 -0.0058961205 0.15737579 -384.85916 0 1452700 -384.85916 -384.85916 0.011312822 0.00087157733 0.024992546 0.0080743433 -384.85916 0 1452800 -384.85916 -384.85916 0.0026693666 0.0018301021 0.005765142 0.00041285572 -384.85916 0 1452900 -384.85916 -384.85916 6.2393968e-05 -0.0018524112 0.0054867245 -0.0034471314 -384.85916 0 1452938 -384.85916 -384.85916 3.3835664e-06 -3.7968037e-05 -3.337546e-05 8.1494196e-05 -384.85916 0 Loop time of 0.930175 on 1 procs for 770 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.858673135 -384.859163235 -384.859163235 Force two-norm initial, final = 0.228287 1.18363e-07 Force max component initial, final = 0.218481 9.80181e-08 Final line search alpha, max atom move = 1 9.80181e-08 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77771 | 0.77771 | 0.77771 | 0.0 | 83.61 Neigh | 0.019717 | 0.019717 | 0.019717 | 0.0 | 2.12 Comm | 0.045284 | 0.045284 | 0.045284 | 0.0 | 4.87 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.08 Other | | 0.08661 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1452938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452938 -384.83642 -384.83642 70.136201 -138.08113 159.03982 189.44992 -384.83642 0 1453000 -384.83696 -384.83696 -10.253055 -24.021834 -4.8169051 -1.9204247 -384.83696 0 1453100 -384.83697 -384.83697 1.7781932 0.39358038 3.5555002 1.3854989 -384.83697 0 1453200 -384.83697 -384.83697 0.15041915 0.07837562 0.14828722 0.2245946 -384.83697 0 1453300 -384.83697 -384.83697 0.17966162 0.015119246 0.18520681 0.3386588 -384.83697 0 1453400 -384.83697 -384.83697 -0.002006589 -0.0021217279 -0.00313886 -0.00075917915 -384.83697 0 1453500 -384.83697 -384.83697 -0.00046704728 -0.00030471815 -0.00054901379 -0.00054740991 -384.83697 0 1453600 -384.83697 -384.83697 -2.8131916e-07 1.0029131e-07 -1.9185903e-07 -7.5238976e-07 -384.83697 0 1453700 -384.83697 -384.83697 5.6454193e-08 8.3342013e-08 5.9721691e-08 2.6298876e-08 -384.83697 0 1453781 -384.83697 -384.83697 2.4522273e-09 4.4937234e-10 1.5037594e-09 5.4035501e-09 -384.83697 0 Loop time of 0.872638 on 1 procs for 843 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.836419236 -384.836972051 -384.836972051 Force two-norm initial, final = 0.346493 1.4795e-11 Force max component initial, final = 0.227818 6.49723e-12 Final line search alpha, max atom move = 1 6.49723e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74311 | 0.74311 | 0.74311 | 0.0 | 85.16 Neigh | 0.02379 | 0.02379 | 0.02379 | 0.0 | 2.73 Comm | 0.023157 | 0.023157 | 0.023157 | 0.0 | 2.65 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.10 Other | | 0.08159 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 46 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453781 -384.81106 -384.81106 80.751986 -124.89958 146.21174 220.9438 -384.81106 0 1453800 -384.81153 -384.81153 -5.1818864 7.3208506 1.1020535 -23.968563 -384.81153 0 1453900 -384.81159 -384.81159 -0.98742575 -6.0861168 3.984562 -0.86072241 -384.81159 0 1454000 -384.81159 -384.81159 -0.046396674 -0.099806803 -0.057242201 0.017858983 -384.81159 0 1454100 -384.81159 -384.81159 4.8679475e-05 2.2556301e-05 -1.1088144e-05 0.00013457027 -384.81159 0 1454200 -384.81159 -384.81159 5.2644126e-09 -3.111143e-08 4.1727459e-08 5.1772088e-09 -384.81159 0 1454300 -384.81159 -384.81159 2.0593466e-09 1.3544608e-08 -5.5393416e-10 -6.8126336e-09 -384.81159 0 1454316 -384.81159 -384.81159 3.7256368e-10 2.8923338e-10 2.0443974e-10 6.2401793e-10 -384.81159 0 Loop time of 1.0563 on 1 procs for 535 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.811056241 -384.811592841 -384.811592841 Force two-norm initial, final = 0.359698 2.13844e-12 Force max component initial, final = 0.265715 7.50381e-13 Final line search alpha, max atom move = 1 7.50381e-13 Iterations, force evaluations = 535 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90138 | 0.90138 | 0.90138 | 0.0 | 85.33 Neigh | 0.027648 | 0.027648 | 0.027648 | 0.0 | 2.62 Comm | 0.036018 | 0.036018 | 0.036018 | 0.0 | 3.41 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.05 Other | | 0.0906 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454316 -384.78637 -384.78637 79.379941 -106.07854 124.77823 219.44013 -384.78637 0 1454349 -384.78701 -384.78701 0.038030348 -6.8408925 2.2260666 4.728917 -384.78701 0 Loop time of 0.107205 on 1 procs for 33 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.78636737 -384.787010148 -384.787010148 Force two-norm initial, final = 0.33709 0.0133415 Force max component initial, final = 0.263937 0.00823078 Final line search alpha, max atom move = 6.10352e-05 5.02367e-07 Iterations, force evaluations = 33 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093003 | 0.093003 | 0.093003 | 0.0 | 86.75 Neigh | 0.0086846 | 0.0086846 | 0.0086846 | 0.0 | 8.10 Comm | 0.0018783 | 0.0018783 | 0.0018783 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.05 Other | | 0.003585 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1454349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454349 -384.76457 -384.76457 71.8706 -90.970109 107.22715 199.35476 -384.76457 0 1454371 -384.76502 -384.76502 -9.8824026 -66.561378 11.52084 25.39333 -384.76502 0 Loop time of 0.120632 on 1 procs for 22 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.764567533 -384.765020494 -384.765020494 Force two-norm initial, final = 0.299337 0.0874816 Force max component initial, final = 0.239805 0.0800842 Final line search alpha, max atom move = 1.41863e-06 1.1361e-07 Iterations, force evaluations = 22 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078998 | 0.078998 | 0.078998 | 0.0 | 65.49 Neigh | 0.035667 | 0.035667 | 0.035667 | 0.0 | 29.57 Comm | 0.0019703 | 0.0019703 | 0.0019703 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.04 Other | | 0.00395 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1454371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454371 -384.74705 -384.74705 48.672558 -125.2151 91.202769 180.03001 -384.74705 0 1454400 -384.74751 -384.74751 -4.4325639 0.92131204 -16.390092 2.1710881 -384.74751 0 1454500 -384.7477 -384.7477 -1.5100384 -1.734186 -1.6905271 -1.1054021 -384.7477 0 1454600 -384.74771 -384.74771 -0.16121739 -0.410175 0.098729102 -0.17220628 -384.74771 0 1454690 -384.74771 -384.74771 -0.0090307264 -0.011676946 -0.0030982277 -0.012317005 -384.74771 0 Loop time of 0.426364 on 1 procs for 319 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.747049737 -384.747706808 -384.747706808 Force two-norm initial, final = 0.291061 4.64482e-05 Force max component initial, final = 0.216584 1.48161e-05 Final line search alpha, max atom move = 1 1.48161e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3292 | 0.3292 | 0.3292 | 0.0 | 77.21 Neigh | 0.060888 | 0.060888 | 0.060888 | 0.0 | 14.28 Comm | 0.010703 | 0.010703 | 0.010703 | 0.0 | 2.51 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.16 Other | | 0.02484 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454690 -384.73661 -384.73661 36.586672 -34.210706 47.717771 96.252951 -384.73661 0 1454700 -384.73671 -384.73671 -13.723701 -28.824446 14.451569 -26.798226 -384.73671 0 1454800 -384.73674 -384.73674 -1.8457562 -1.2684405 -4.6518229 0.38299464 -384.73674 0 1454900 -384.73674 -384.73674 -0.75447287 -1.1924171 -0.95295152 -0.11804994 -384.73674 0 1455000 -384.73674 -384.73674 -0.79338477 -1.7018707 -0.19675137 -0.48153227 -384.73674 0 1455100 -384.73674 -384.73674 0.30977156 0.17925095 0.1740803 0.57598343 -384.73674 0 1455200 -384.73674 -384.73674 0.17178106 -0.0010652928 0.23168694 0.28472154 -384.73674 0 1455300 -384.73674 -384.73674 0.029156083 -0.01092558 0.080625854 0.017767976 -384.73674 0 1455380 -384.73674 -384.73674 0.019325096 0.0070411736 0.035436097 0.015498016 -384.73674 0 Loop time of 0.896943 on 1 procs for 690 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.736611732 -384.736743781 -384.736743781 Force two-norm initial, final = 0.139266 5.01084e-05 Force max component initial, final = 0.115805 4.26353e-05 Final line search alpha, max atom move = 1 4.26353e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79267 | 0.79267 | 0.79267 | 0.0 | 88.38 Neigh | 0.010258 | 0.010258 | 0.010258 | 0.0 | 1.14 Comm | 0.023254 | 0.023254 | 0.023254 | 0.0 | 2.59 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.07 Other | | 0.06995 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1455380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455380 -384.73302 -384.73302 12.41107 -12.699903 16.652669 33.280444 -384.73302 0 1455400 -384.73304 -384.73304 -0.26226571 0.15038928 0.34648301 -1.2836694 -384.73304 0 1455500 -384.73304 -384.73304 0.0028914183 -0.068546532 0.03321931 0.044001477 -384.73304 0 1455600 -384.73304 -384.73304 0.022441773 0.010028384 0.016160123 0.041136812 -384.73304 0 1455700 -384.73304 -384.73304 0.036177491 -0.005218847 0.038621345 0.075129974 -384.73304 0 1455800 -384.73304 -384.73304 0.00045620247 0.0010318907 0.015041525 -0.014704809 -384.73304 0 1455900 -384.73304 -384.73304 7.6694899e-05 -0.00017702545 0.0007464947 -0.00033938455 -384.73304 0 1456000 -384.73304 -384.73304 1.6930769e-07 1.6716437e-08 9.683982e-08 3.9436681e-07 -384.73304 0 1456100 -384.73304 -384.73304 2.3690386e-07 2.8548138e-07 1.9571703e-07 2.2951318e-07 -384.73304 0 1456116 -384.73304 -384.73304 -1.089502e-07 -1.4460205e-07 -6.1817511e-08 -1.2043102e-07 -384.73304 0 Loop time of 1.32613 on 1 procs for 736 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.733019583 -384.733039682 -384.733039682 Force two-norm initial, final = 0.0489093 2.46341e-10 Force max component initial, final = 0.040043 1.73993e-10 Final line search alpha, max atom move = 1 1.73993e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1449 | 1.1449 | 1.1449 | 0.0 | 86.33 Neigh | 0.0031061 | 0.0031061 | 0.0031061 | 0.0 | 0.23 Comm | 0.035686 | 0.035686 | 0.035686 | 0.0 | 2.69 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.06 Other | | 0.1415 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1456116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456116 -384.73629 -384.73629 -10.315567 10.871534 -13.02401 -28.794226 -384.73629 0 1456200 -384.7363 -384.7363 -0.049084642 0.12066182 -0.079747671 -0.18816807 -384.7363 0 1456300 -384.7363 -384.7363 -0.01501059 -0.081194504 0.079080956 -0.042918223 -384.7363 0 1456400 -384.7363 -384.7363 -0.0011979646 -0.0026702782 -4.0786727e-05 -0.00088282886 -384.7363 0 1456500 -384.7363 -384.7363 -1.2602952e-07 1.3337485e-05 -1.4245465e-05 5.2989145e-07 -384.7363 0 1456554 -384.7363 -384.7363 2.6259379e-08 2.2556558e-08 4.2272995e-08 1.3948582e-08 -384.7363 0 Loop time of 0.500328 on 1 procs for 438 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.736285544 -384.736300961 -384.736300961 Force two-norm initial, final = 0.0415928 6.45732e-11 Force max component initial, final = 0.0346458 5.08634e-11 Final line search alpha, max atom move = 1 5.08634e-11 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44861 | 0.44861 | 0.44861 | 0.0 | 89.66 Neigh | 0.003149 | 0.003149 | 0.003149 | 0.0 | 0.63 Comm | 0.011621 | 0.011621 | 0.011621 | 0.0 | 2.32 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.10 Other | | 0.03637 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456554 -384.74623 -384.74623 -32.069313 34.017751 -41.965956 -88.259734 -384.74623 0 1456600 -384.74634 -384.74634 3.4767871 10.370583 1.9749551 -1.9151766 -384.74634 0 1456700 -384.74634 -384.74634 1.0762754 0.037314108 2.281908 0.9096042 -384.74634 0 1456800 -384.74634 -384.74634 0.25344529 -0.30234178 0.10965119 0.95302646 -384.74634 0 1456900 -384.74634 -384.74634 0.55313119 1.0135235 0.57473657 0.071133448 -384.74634 0 1457000 -384.74634 -384.74634 -0.044999855 -0.036212572 -0.063740505 -0.035046487 -384.74634 0 1457100 -384.74634 -384.74634 -2.7614923e-06 -0.00014184725 2.0485605e-06 0.00013151421 -384.74634 0 1457200 -384.74634 -384.74634 3.4626086e-07 -1.9543621e-06 -6.4352299e-08 3.057497e-06 -384.74634 0 1457300 -384.74634 -384.74634 9.4747874e-08 2.2974556e-07 4.7094699e-07 -4.1644893e-07 -384.74634 0 1457389 -384.74634 -384.74634 -2.4742968e-08 -3.5500463e-08 -2.1903401e-08 -1.6825039e-08 -384.74634 0 Loop time of 0.936555 on 1 procs for 835 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.746231458 -384.746344742 -384.746344742 Force two-norm initial, final = 0.127784 5.51064e-11 Force max component initial, final = 0.106194 4.27092e-11 Final line search alpha, max atom move = 1 4.27092e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83039 | 0.83039 | 0.83039 | 0.0 | 88.66 Neigh | 0.010101 | 0.010101 | 0.010101 | 0.0 | 1.08 Comm | 0.022942 | 0.022942 | 0.022942 | 0.0 | 2.45 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.09 Other | | 0.07213 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1457389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457389 -384.76264 -384.76264 -52.809641 54.406642 -71.265986 -141.56958 -384.76264 0 1457400 -384.76285 -384.76285 -8.4274197 -11.487271 -15.746706 1.9517186 -384.76285 0 1457500 -384.76293 -384.76293 -1.5521098 -1.0143172 -4.6217588 0.97974654 -384.76293 0 1457600 -384.76293 -384.76293 0.014448312 0.18345131 -0.0013446799 -0.13876169 -384.76293 0 1457700 -384.76293 -384.76293 0.0083973407 0.023369784 -0.028989193 0.030811432 -384.76293 0 1457800 -384.76293 -384.76293 0.0038384485 0.0052101878 0.0020093595 0.0042957981 -384.76293 0 1457809 -384.76293 -384.76293 -0.0025278846 -0.012489946 0.0075072044 -0.0026009124 -384.76293 0 Loop time of 0.438162 on 1 procs for 420 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.762635838 -384.762925969 -384.762925969 Force two-norm initial, final = 0.206774 1.79551e-05 Force max component initial, final = 0.170329 1.50242e-05 Final line search alpha, max atom move = 1 1.50242e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3717 | 0.3717 | 0.3717 | 0.0 | 84.83 Neigh | 0.02002 | 0.02002 | 0.02002 | 0.0 | 4.57 Comm | 0.012044 | 0.012044 | 0.012044 | 0.0 | 2.75 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.08 Other | | 0.03395 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457809 -384.78371 -384.78371 -66.551333 78.320729 -95.321706 -182.65302 -384.78371 0 1457900 -384.78419 -384.78419 0.93470552 2.5228257 -0.12440302 0.40569382 -384.78419 0 1458000 -384.78419 -384.78419 -0.10985884 0.36060531 -0.67792783 -0.012253991 -384.78419 0 1458100 -384.78419 -384.78419 0.12957192 0.18711616 0.077049531 0.12455007 -384.78419 0 1458200 -384.78419 -384.78419 3.3792897e-07 6.6284876e-05 -9.7935848e-05 3.2664758e-05 -384.78419 0 1458300 -384.78419 -384.78419 -1.5027527e-07 -2.8175796e-07 -4.4209445e-08 -1.2485841e-07 -384.78419 0 1458400 -384.78419 -384.78419 2.4435543e-09 1.1864344e-08 -6.6478032e-09 2.1141225e-09 -384.78419 0 1458412 -384.78419 -384.78419 -1.3202097e-09 -1.5546069e-09 -9.5549355e-10 -1.4505286e-09 -384.78419 0 Loop time of 0.651816 on 1 procs for 603 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.783705849 -384.784194881 -384.784194881 Force two-norm initial, final = 0.271725 3.79478e-12 Force max component initial, final = 0.21974 1.86975e-12 Final line search alpha, max atom move = 1 1.86975e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56528 | 0.56528 | 0.56528 | 0.0 | 86.72 Neigh | 0.020617 | 0.020617 | 0.020617 | 0.0 | 3.16 Comm | 0.016564 | 0.016564 | 0.016564 | 0.0 | 2.54 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.09 Other | | 0.04868 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458412 -384.80767 -384.80767 -74.113126 99.814526 -114.85268 -207.30122 -384.80767 0 1458454 -384.80844 -384.80844 0.63363299 0.34801412 3.3517743 -1.7988895 -384.80844 0 Loop time of 0.0711601 on 1 procs for 42 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.807671251 -384.808442418 -384.808442418 Force two-norm initial, final = 0.31665 0.00828932 Force max component initial, final = 0.249368 0.004032 Final line search alpha, max atom move = 0.00012207 4.92188e-07 Iterations, force evaluations = 42 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050081 | 0.050081 | 0.050081 | 0.0 | 70.38 Neigh | 0.013882 | 0.013882 | 0.013882 | 0.0 | 19.51 Comm | 0.0025508 | 0.0025508 | 0.0025508 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.08 Other | | 0.004591 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1458454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458454 -384.83241 -384.83241 -74.149428 119.63224 -132.01516 -210.06537 -384.83241 0 1458500 -384.83311 -384.83311 2.4860738 20.969071 -0.3888868 -13.121963 -384.83311 0 1458600 -384.8332 -384.8332 0.3256025 0.27155631 0.37810627 0.32714493 -384.8332 0 1458700 -384.83321 -384.83321 0.13611317 -0.042987681 0.075551953 0.37577523 -384.83321 0 1458800 -384.83321 -384.83321 -0.0018755001 -0.0015788664 -0.0011163658 -0.0029312681 -384.83321 0 1458900 -384.83321 -384.83321 -0.00086106265 -0.00040835462 -0.00093355399 -0.0012412793 -384.83321 0 1459000 -384.83321 -384.83321 -7.1471988e-06 7.3211833e-05 -0.00011347176 1.8818336e-05 -384.83321 0 1459100 -384.83321 -384.83321 -4.5198352e-07 4.9868295e-06 -3.3918066e-06 -2.9509735e-06 -384.83321 0 1459199 -384.83321 -384.83321 -9.3863719e-08 -1.4494386e-07 -2.7958757e-07 1.4294027e-07 -384.83321 0 Loop time of 0.712459 on 1 procs for 745 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.832411306 -384.833205332 -384.833205332 Force two-norm initial, final = 0.337686 4.31802e-10 Force max component initial, final = 0.252666 3.36303e-10 Final line search alpha, max atom move = 1 3.36303e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60219 | 0.60219 | 0.60219 | 0.0 | 84.52 Neigh | 0.033256 | 0.033256 | 0.033256 | 0.0 | 4.67 Comm | 0.020022 | 0.020022 | 0.020022 | 0.0 | 2.81 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.10 Other | | 0.05613 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459199 -384.85505 -384.85505 -67.544548 132.26317 -150.50542 -184.39139 -384.85505 0 1459200 -384.8551 -384.8551 105.74669 183.00588 58.91961 75.314575 -384.8551 0 1459300 -384.8556 -384.8556 -3.8683861 -10.390449 1.2804422 -2.4951514 -384.8556 0 1459400 -384.8556 -384.8556 -0.30175915 -0.15695065 -0.390618 -0.35770879 -384.8556 0 1459500 -384.8556 -384.8556 -0.0035611166 0.36771452 -0.22440643 -0.15399144 -384.8556 0 1459600 -384.8556 -384.8556 0.082915149 -0.13597318 -0.035416028 0.42013466 -384.8556 0 1459700 -384.8556 -384.8556 -0.0049176035 0.031479774 -0.052677896 0.0064453114 -384.8556 0 1459800 -384.8556 -384.8556 -0.0057508465 -0.0031243591 0.019355107 -0.033483287 -384.8556 0 1459900 -384.8556 -384.8556 -0.0024254637 -0.013109728 -0.0042173186 0.010050655 -384.8556 0 1459931 -384.8556 -384.8556 -0.0026150059 -0.0049716613 0.0060817687 -0.0089551251 -384.8556 0 Loop time of 0.7226 on 1 procs for 732 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.85504713 -384.85559982 -384.85559982 Force two-norm initial, final = 0.333231 1.45483e-05 Force max component initial, final = 0.221761 1.07712e-05 Final line search alpha, max atom move = 1 1.07712e-05 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61306 | 0.61306 | 0.61306 | 0.0 | 84.84 Neigh | 0.029263 | 0.029263 | 0.029263 | 0.0 | 4.05 Comm | 0.020416 | 0.020416 | 0.020416 | 0.0 | 2.83 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.09 Other | | 0.05906 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459931 -384.87057 -384.87057 -45.393558 141.17074 -149.83275 -127.51866 -384.87057 0 1460000 -384.87087 -384.87087 -1.2058818 -4.0674218 1.5858043 -1.1360279 -384.87087 0 1460100 -384.87087 -384.87087 1.3456555 1.2267161 1.1837851 1.6264654 -384.87087 0 1460200 -384.87087 -384.87087 0.36045323 0.58974564 0.57076671 -0.079152645 -384.87087 0 1460300 -384.87087 -384.87087 -0.12883691 0.45352584 -0.54007624 -0.29996033 -384.87087 0 1460400 -384.87087 -384.87087 -0.00056798342 -0.00033278877 -0.0061994668 0.0048283053 -384.87087 0 1460500 -384.87087 -384.87087 -5.8404576e-05 -0.00097601073 0.0013074067 -0.00050660969 -384.87087 0 1460600 -384.87087 -384.87087 4.897114e-06 4.205337e-06 3.7997657e-06 6.6862392e-06 -384.87087 0 1460700 -384.87087 -384.87087 -2.2531585e-07 -1.8899418e-07 -2.0347402e-07 -2.8347935e-07 -384.87087 0 1460749 -384.87087 -384.87087 6.2491524e-09 5.16251e-09 -3.1609453e-09 1.6745892e-08 -384.87087 0 Loop time of 1.33672 on 1 procs for 818 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.870572012 -384.870869872 -384.870869872 Force two-norm initial, final = 0.29437 2.35946e-11 Force max component initial, final = 0.180181 2.01394e-11 Final line search alpha, max atom move = 1 2.01394e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.149 | 1.149 | 1.149 | 0.0 | 85.96 Neigh | 0.014671 | 0.014671 | 0.014671 | 0.0 | 1.10 Comm | 0.038416 | 0.038416 | 0.038416 | 0.0 | 2.87 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.06 Other | | 0.1337 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1460749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460749 -384.8749 -384.8749 -11.562796 142.86227 -142.80416 -34.7465 -384.8749 0 1460800 -384.87498 -384.87498 6.0585821 6.6976287 1.2856402 10.192477 -384.87498 0 1460900 -384.87499 -384.87499 1.1882091 0.77052474 1.234323 1.5597795 -384.87499 0 1461000 -384.87499 -384.87499 0.011632397 -0.012001001 -0.12361687 0.17051507 -384.87499 0 1461100 -384.87499 -384.87499 -0.0048323905 -0.0050027992 -0.018654762 0.0091603902 -384.87499 0 1461200 -384.87499 -384.87499 -3.3019397e-06 3.3977042e-05 -3.9767243e-05 -4.1156182e-06 -384.87499 0 1461300 -384.87499 -384.87499 -9.0809996e-08 -6.7140728e-08 -9.2496978e-08 -1.1279228e-07 -384.87499 0 1461341 -384.87499 -384.87499 -1.0531713e-08 -1.9424956e-08 -1.9680117e-08 7.5099337e-09 -384.87499 0 Loop time of 1.01746 on 1 procs for 592 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.874904162 -384.874985283 -384.874985283 Force two-norm initial, final = 0.246957 3.61679e-11 Force max component initial, final = 0.171788 2.36709e-11 Final line search alpha, max atom move = 1 2.36709e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85544 | 0.85544 | 0.85544 | 0.0 | 84.08 Neigh | 0.0076165 | 0.0076165 | 0.0076165 | 0.0 | 0.75 Comm | 0.016731 | 0.016731 | 0.016731 | 0.0 | 1.64 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.06 Other | | 0.1369 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19442 ave 19442 max 19442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19442 Ave neighs/atom = 167.603 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461341 -384.86484 -384.86484 31.114851 133.06997 -125.34796 85.622536 -384.86484 0 1461400 -384.865 -384.865 0.96496265 1.0725273 0.93217769 0.89018291 -384.865 0 1461500 -384.86501 -384.86501 0.35552155 -0.1356914 0.62935506 0.57290097 -384.86501 0 1461600 -384.86501 -384.86501 0.10469003 0.0056277399 -0.028466997 0.33690935 -384.86501 0 1461700 -384.86501 -384.86501 0.020752822 0.0090549932 0.021029008 0.032174464 -384.86501 0 1461718 -384.86501 -384.86501 3.2616606e-05 -0.00026040905 2.5711041e-05 0.00033254783 -384.86501 0 Loop time of 0.531576 on 1 procs for 377 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.864843602 -384.865006724 -384.865006724 Force two-norm initial, final = 0.24479 2.65362e-06 Force max component initial, final = 0.160011 5.68418e-07 Final line search alpha, max atom move = 1 5.68418e-07 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43687 | 0.43687 | 0.43687 | 0.0 | 82.18 Neigh | 0.012247 | 0.012247 | 0.012247 | 0.0 | 2.30 Comm | 0.028585 | 0.028585 | 0.028585 | 0.0 | 5.38 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.08 Other | | 0.05335 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1461718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461718 -384.83812 -384.83812 82.047323 119.03447 -98.825713 225.93321 -384.83812 0 1461800 -384.83887 -384.83887 -4.965581 -7.0149222 -2.4455164 -5.4363042 -384.83887 0 1461900 -384.83889 -384.83889 -0.8223128 -0.11151122 0.25004427 -2.6054714 -384.83889 0 1462000 -384.83889 -384.83889 -0.28782653 -0.18117274 -0.18513566 -0.4971712 -384.83889 0 1462100 -384.83889 -384.83889 -0.042114983 -0.023230221 -0.046886477 -0.056228249 -384.83889 0 1462200 -384.83889 -384.83889 -0.00021359263 -0.0015996281 0.011839493 -0.010880643 -384.83889 0 1462300 -384.83889 -384.83889 -0.00020740066 -4.2752061e-05 -0.00025226231 -0.00032718762 -384.83889 0 1462400 -384.83889 -384.83889 -2.9715047e-06 -8.1436021e-06 -1.7784016e-06 1.0074897e-06 -384.83889 0 1462482 -384.83889 -384.83889 -5.6698943e-08 -6.7180067e-08 -7.418684e-08 -2.8729922e-08 -384.83889 0 Loop time of 0.990826 on 1 procs for 764 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.83812291 -384.838888801 -384.838888801 Force two-norm initial, final = 0.338171 1.25387e-10 Force max component initial, final = 0.271686 8.92411e-11 Final line search alpha, max atom move = 1 8.92411e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86046 | 0.86046 | 0.86046 | 0.0 | 86.84 Neigh | 0.021289 | 0.021289 | 0.021289 | 0.0 | 2.15 Comm | 0.022637 | 0.022637 | 0.022637 | 0.0 | 2.28 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.04 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.08 Other | | 0.08527 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462482 -384.79606 -384.79606 131.00824 94.087857 -67.499804 366.43666 -384.79606 0 1462500 -384.79769 -384.79769 -2.0052675 2.4373268 0.6340441 -9.0871734 -384.79769 0 1462600 -384.79791 -384.79791 0.87363801 2.0897772 -11.130178 11.661314 -384.79791 0 1462700 -384.79791 -384.79791 0.6611529 1.1696392 0.047848154 0.76597139 -384.79791 0 1462800 -384.79791 -384.79791 0.20721382 0.072044569 0.11599376 0.43360314 -384.79791 0 1462900 -384.79791 -384.79791 0.050266119 0.099946823 -0.11403859 0.16489013 -384.79791 0 1463000 -384.79791 -384.79791 -0.0045294607 -0.0062418777 -0.0040594087 -0.0032870956 -384.79791 0 1463100 -384.79791 -384.79791 -1.2031866e-05 -1.389629e-05 -1.6544227e-05 -5.6550795e-06 -384.79791 0 1463200 -384.79791 -384.79791 4.5360304e-07 3.5444301e-07 5.8454619e-07 4.2181991e-07 -384.79791 0 1463259 -384.79791 -384.79791 -4.6307061e-09 -1.4058929e-08 3.6608696e-09 -3.4940594e-09 -384.79791 0 Loop time of 1.3247 on 1 procs for 777 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.796058449 -384.797914116 -384.797914116 Force two-norm initial, final = 0.478034 2.00507e-11 Force max component initial, final = 0.440691 1.6911e-11 Final line search alpha, max atom move = 1 1.6911e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1265 | 1.1265 | 1.1265 | 0.0 | 85.04 Neigh | 0.04918 | 0.04918 | 0.04918 | 0.0 | 3.71 Comm | 0.025014 | 0.025014 | 0.025014 | 0.0 | 1.89 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.06 Other | | 0.123 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463259 -384.74264 -384.74264 170.26527 61.682505 -35.540277 484.65359 -384.74264 0 1463300 -384.74562 -384.74562 -2.5137185 -6.3205153 -3.5475406 2.3269003 -384.74562 0 1463400 -384.74576 -384.74576 -0.58209407 0.24209561 -2.145046 0.15666813 -384.74576 0 1463500 -384.74576 -384.74576 1.0332602 1.2597925 0.37815423 1.461834 -384.74576 0 1463600 -384.74576 -384.74576 0.018995798 0.10511194 -0.02727539 -0.020849151 -384.74576 0 1463700 -384.74576 -384.74576 0.0015745986 0.0097138095 -0.00675477 0.0017647562 -384.74576 0 1463800 -384.74576 -384.74576 0.00039449241 0.00016705863 -0.00071633397 0.0017327526 -384.74576 0 1463900 -384.74576 -384.74576 0.000375966 0.0009711702 0.0011155143 -0.0009587865 -384.74576 0 1464000 -384.74576 -384.74576 1.7712767e-06 2.3816335e-05 -1.8579224e-05 7.6719099e-08 -384.74576 0 1464100 -384.74576 -384.74576 -6.1435341e-09 -8.1035964e-09 -1.1226113e-08 8.9910724e-10 -384.74576 0 1464118 -384.74576 -384.74576 2.4754288e-09 2.6475083e-09 9.4855376e-09 -4.7067597e-09 -384.74576 0 Loop time of 1.34268 on 1 procs for 859 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.742641325 -384.745757027 -384.745757027 Force two-norm initial, final = 0.610424 2.12583e-11 Force max component initial, final = 0.582967 1.14138e-11 Final line search alpha, max atom move = 1 1.14138e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1229 | 1.1229 | 1.1229 | 0.0 | 83.63 Neigh | 0.039231 | 0.039231 | 0.039231 | 0.0 | 2.92 Comm | 0.045221 | 0.045221 | 0.045221 | 0.0 | 3.37 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.07 Other | | 0.1342 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464118 -384.68205 -384.68205 199.49636 36.102424 -7.1735442 569.56021 -384.68205 0 1464200 -384.68617 -384.68617 27.241951 -3.9479282 25.097407 60.576374 -384.68617 0 1464300 -384.68621 -384.68621 0.095012413 -0.11144626 0.43651453 -0.040031039 -384.68621 0 1464400 -384.68621 -384.68621 0.07932429 0.070485504 0.11101172 0.056475644 -384.68621 0 1464500 -384.68621 -384.68621 0.00022030278 -0.0073492197 0.0038810641 0.004129064 -384.68621 0 1464600 -384.68621 -384.68621 -0.0016300511 -0.0013997643 -0.0019290191 -0.0015613699 -384.68621 0 1464700 -384.68621 -384.68621 -4.6678904e-07 -8.7710746e-06 1.6370146e-06 5.7336928e-06 -384.68621 0 1464731 -384.68621 -384.68621 3.041651e-08 -3.8612859e-07 2.6212169e-07 2.1525643e-07 -384.68621 0 Loop time of 0.703288 on 1 procs for 613 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 = -384.682047562 -384.686213016 -384.686213016 Force two-norm initial, final = 0.711164 1.26114e-09 Force max component initial, final = 0.685263 4.64793e-10 Final line search alpha, max atom move = 1 4.64793e-10 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57687 | 0.57687 | 0.57687 | 0.0 | 82.02 Neigh | 0.043594 | 0.043594 | 0.043594 | 0.0 | 6.20 Comm | 0.020813 | 0.020813 | 0.020813 | 0.0 | 2.96 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.09 Other | | 0.06124 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 91 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464731 -384.61918 -384.61918 214.08001 12.811963 15.0251 614.40297 -384.61918 0 1464800 -384.62382 -384.62382 -17.050183 -16.275966 -25.092512 -9.7820729 -384.62382 0 1464900 -384.6239 -384.6239 -0.10418034 -0.13763669 -0.19484375 0.019939409 -384.6239 0 1465000 -384.6239 -384.6239 -0.13393177 -0.18314151 -0.037201838 -0.18145195 -384.6239 0 1465100 -384.6239 -384.6239 -0.094207501 -0.76145866 0.12861169 0.35022447 -384.6239 0 1465200 -384.6239 -384.6239 -0.010273188 0.0047008602 -0.024479831 -0.011040595 -384.6239 0 1465300 -384.6239 -384.6239 -0.040401224 0.0088713452 -0.022012416 -0.1080626 -384.6239 0 1465400 -384.6239 -384.6239 -0.039362646 -0.052937391 0.0031566745 -0.068307221 -384.6239 0 1465500 -384.6239 -384.6239 1.9622057e-05 6.8449189e-05 0.00018759334 -0.00019717636 -384.6239 0 1465600 -384.6239 -384.6239 -2.168392e-08 -2.7067476e-09 1.8671988e-09 -6.421221e-08 -384.6239 0 1465650 -384.6239 -384.6239 -3.2540601e-09 -5.9122017e-09 -2.1478443e-09 -1.7021342e-09 -384.6239 0 Loop time of 1.26593 on 1 procs for 919 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.619180676 -384.623902674 -384.623902674 Force two-norm initial, final = 0.76551 1.60119e-11 Force max component initial, final = 0.739434 7.11927e-12 Final line search alpha, max atom move = 1 7.11927e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0859 | 1.0859 | 1.0859 | 0.0 | 85.78 Neigh | 0.041716 | 0.041716 | 0.041716 | 0.0 | 3.30 Comm | 0.030162 | 0.030162 | 0.030162 | 0.0 | 2.38 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.08 Other | | 0.1069 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 85 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465650 -384.55787 -384.55787 215.67837 -4.6367327 30.24229 621.42954 -384.55787 0 1465700 -384.56241 -384.56241 -0.54290077 -2.4194915 -0.16239745 0.9531866 -384.56241 0 1465800 -384.5626 -384.5626 -1.381281 -5.4783556 0.7363938 0.59811887 -384.5626 0 1465900 -384.5626 -384.5626 -0.93057389 -0.90941111 -0.13126901 -1.7510415 -384.5626 0 1466000 -384.5626 -384.5626 0.057762778 0.0048250974 0.073771565 0.094691673 -384.5626 0 1466100 -384.5626 -384.5626 0.06817356 0.07053177 0.022621267 0.11136764 -384.5626 0 1466200 -384.5626 -384.5626 0.0025719415 0.0019390195 0.0018108624 0.0039659424 -384.5626 0 1466300 -384.5626 -384.5626 0.012595909 -0.0015021664 0.021151775 0.018138118 -384.5626 0 1466400 -384.5626 -384.5626 -2.1385794e-06 -1.2974177e-05 -1.317748e-05 1.9735919e-05 -384.5626 0 1466498 -384.5626 -384.5626 -2.3547861e-09 -1.5201647e-09 -1.8682393e-09 -3.6759542e-09 -384.5626 0 Loop time of 1.12941 on 1 procs for 848 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.557865868 -384.562602016 -384.562602016 Force two-norm initial, final = 0.774259 7.89722e-12 Force max component initial, final = 0.748139 4.42454e-12 Final line search alpha, max atom move = 1 4.42454e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89985 | 0.89985 | 0.89985 | 0.0 | 79.67 Neigh | 0.09402 | 0.09402 | 0.09402 | 0.0 | 8.32 Comm | 0.02567 | 0.02567 | 0.02567 | 0.0 | 2.27 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.07 Other | | 0.1089 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466498 -384.50079 -384.50079 206.71551 -15.985197 38.977107 597.15462 -384.50079 0 1466500 -384.50108 -384.50108 -25.410622 -1.9915444 6.8994287 -81.13975 -384.50108 0 1466600 -384.50507 -384.50507 2.4116927 8.35422 14.39275 -15.511891 -384.50507 0 1466700 -384.5051 -384.5051 1.1009416 -0.25843887 1.2217262 2.3395375 -384.5051 0 1466800 -384.5051 -384.5051 0.6142039 1.4889993 0.11863994 0.23497244 -384.5051 0 1466900 -384.5051 -384.5051 -0.10683259 -0.19128277 0.087049561 -0.21626457 -384.5051 0 1467000 -384.5051 -384.5051 -0.056905486 -0.064302123 -0.057974626 -0.048439709 -384.5051 0 1467100 -384.5051 -384.5051 -2.2075043e-05 -6.9858007e-05 -6.0442647e-05 6.4075524e-05 -384.5051 0 1467200 -384.5051 -384.5051 -2.1361867e-06 -3.9169355e-06 -3.129399e-06 6.3777445e-07 -384.5051 0 1467249 -384.5051 -384.5051 -2.8913797e-07 -3.0159389e-07 -3.2170025e-07 -2.4411977e-07 -384.5051 0 Loop time of 1.45563 on 1 procs for 751 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.500789216 -384.50510445 -384.50510445 Force two-norm initial, final = 0.744455 7.25553e-10 Force max component initial, final = 0.719167 3.87557e-10 Final line search alpha, max atom move = 1 3.87557e-10 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2211 | 1.2211 | 1.2211 | 0.0 | 83.89 Neigh | 0.048712 | 0.048712 | 0.048712 | 0.0 | 3.35 Comm | 0.035784 | 0.035784 | 0.035784 | 0.0 | 2.46 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.05 Other | | 0.1491 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467249 -384.44963 -384.44963 189.97614 -21.960028 42.358737 549.52971 -384.44963 0 1467300 -384.45308 -384.45308 -1.2510858 0.8123997 -4.6372647 0.071607483 -384.45308 0 1467400 -384.45325 -384.45325 3.4507188 5.2747158 -1.0861772 6.1636178 -384.45325 0 1467500 -384.45325 -384.45325 -0.67467949 -0.82676066 -0.25364171 -0.9436361 -384.45325 0 1467600 -384.45325 -384.45325 0.037152522 0.033000119 0.015878365 0.062579082 -384.45325 0 1467700 -384.45325 -384.45325 9.1053459e-05 6.4164023e-05 8.9697468e-05 0.00011929889 -384.45325 0 1467800 -384.45325 -384.45325 1.7599544e-07 3.1006241e-07 2.3349374e-07 -1.5569835e-08 -384.45325 0 1467852 -384.45325 -384.45325 -4.2859906e-08 -3.6720836e-08 -4.3978902e-08 -4.787998e-08 -384.45325 0 Loop time of 0.726449 on 1 procs for 603 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.449626435 -384.453253462 -384.453253462 Force two-norm initial, final = 0.685541 9.40504e-11 Force max component initial, final = 0.662044 5.76749e-11 Final line search alpha, max atom move = 1 5.76749e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60824 | 0.60824 | 0.60824 | 0.0 | 83.73 Neigh | 0.031483 | 0.031483 | 0.031483 | 0.0 | 4.33 Comm | 0.018416 | 0.018416 | 0.018416 | 0.0 | 2.54 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.08 Other | | 0.06759 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467852 -384.40568 -384.40568 166.44616 -26.932473 40.977083 485.29386 -384.40568 0 1467900 -384.40837 -384.40837 13.269822 -23.445686 25.506208 37.748944 -384.40837 0 1468000 -384.4085 -384.4085 -5.4614992 -5.8459395 -4.1261911 -6.4123671 -384.4085 0 1468100 -384.40851 -384.40851 -0.022483884 0.1748142 -0.19288472 -0.049381122 -384.40851 0 1468200 -384.40851 -384.40851 -0.016112329 0.43687323 -0.52551302 0.040302803 -384.40851 0 1468300 -384.40851 -384.40851 -0.10118918 -0.11339427 -0.055281934 -0.13489134 -384.40851 0 1468400 -384.40851 -384.40851 0.070041904 0.084454261 0.062058292 0.063613157 -384.40851 0 1468500 -384.40851 -384.40851 0.049569802 0.026755397 0.061593148 0.060360862 -384.40851 0 1468600 -384.40851 -384.40851 0.011990239 0.015900855 0.0078284017 0.01224146 -384.40851 0 1468609 -384.40851 -384.40851 -0.0023319672 -0.001283442 -0.0040412473 -0.0016712123 -384.40851 0 Loop time of 0.860802 on 1 procs for 757 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.405683875 -384.408505241 -384.408505241 Force two-norm initial, final = 0.605884 1.07939e-05 Force max component initial, final = 0.584854 4.87166e-06 Final line search alpha, max atom move = 1 4.87166e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72889 | 0.72889 | 0.72889 | 0.0 | 84.68 Neigh | 0.043815 | 0.043815 | 0.043815 | 0.0 | 5.09 Comm | 0.0223 | 0.0223 | 0.0223 | 0.0 | 2.59 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.09 Other | | 0.06488 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468609 -384.36869 -384.36869 142.38946 -22.970879 37.867334 412.27191 -384.36869 0 1468700 -384.37072 -384.37072 -16.54575 -9.1078404 -31.304066 -9.2253428 -384.37072 0 1468800 -384.37073 -384.37073 0.22599935 0.35110381 0.25420669 0.072687549 -384.37073 0 1468900 -384.37073 -384.37073 0.55972335 0.52819925 0.36072371 0.7902471 -384.37073 0 1469000 -384.37073 -384.37073 -0.029263386 -0.021972425 -0.0072622158 -0.058555516 -384.37073 0 1469100 -384.37073 -384.37073 0.01801416 0.018917792 0.016858236 0.018266452 -384.37073 0 1469200 -384.37073 -384.37073 0.00030096563 -0.00078425583 0.00022088085 0.0014662719 -384.37073 0 1469238 -384.37073 -384.37073 6.1288868e-05 0.00020234903 9.348925e-05 -0.00011197168 -384.37073 0 Loop time of 1.04794 on 1 procs for 629 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.368692213 -384.370732322 -384.370732322 Force two-norm initial, final = 0.514856 1.38541e-06 Force max component initial, final = 0.497004 2.96282e-07 Final line search alpha, max atom move = 1 2.96282e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88439 | 0.88439 | 0.88439 | 0.0 | 84.39 Neigh | 0.07914 | 0.07914 | 0.07914 | 0.0 | 7.55 Comm | 0.018858 | 0.018858 | 0.018858 | 0.0 | 1.80 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.06 Other | | 0.06484 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19516 ave 19516 max 19516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19516 Ave neighs/atom = 168.241 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469238 -384.33964 -384.33964 113.07228 -22.27096 31.135398 330.35241 -384.33964 0 1469244 -384.34027 -384.34027 63.680442 -81.112055 -229.02053 501.17391 -384.34027 0 Loop time of 0.0323429 on 1 procs for 6 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.339641303 -384.340272794 -384.340272794 Force two-norm initial, final = 0.412918 0.672754 Force max component initial, final = 0.398356 0.604613 Final line search alpha, max atom move = 1.98141e-08 1.19798e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024381 | 0.024381 | 0.024381 | 0.0 | 75.38 Neigh | 0.0049036 | 0.0049036 | 0.0049036 | 0.0 | 15.16 Comm | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.08 Other | | 0.002018 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19516 ave 19516 max 19516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19516 Ave neighs/atom = 168.241 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469244 -384.31624 -384.31624 151.35309 -100.77512 -204.47632 759.31072 -384.31624 0 1469300 -384.31833 -384.31833 43.197978 73.254242 87.219659 -30.879966 -384.31833 0 1469400 -384.31847 -384.31847 -0.91036677 0.71611365 -2.7052621 -0.74195188 -384.31847 0 1469500 -384.31847 -384.31847 -0.80072252 -0.40954065 -0.84279539 -1.1498315 -384.31847 0 1469600 -384.31847 -384.31847 0.50079315 0.54614153 0.54587673 0.41036119 -384.31847 0 1469700 -384.31847 -384.31847 -0.013550661 0.026684101 -0.084579193 0.01724311 -384.31847 0 1469800 -384.31847 -384.31847 -0.00082557748 -0.0009129486 -0.0004834915 -0.0010802924 -384.31847 0 1469900 -384.31847 -384.31847 -2.9367863e-07 -4.3015314e-07 2.1195302e-07 -6.6283577e-07 -384.31847 0 1469943 -384.31847 -384.31847 3.1199434e-07 3.5264838e-07 3.4846021e-07 2.3487442e-07 -384.31847 0 Loop time of 1.04959 on 1 procs for 699 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.316240844 -384.318474078 -384.318474078 Force two-norm initial, final = 0.96184 9.31168e-10 Force max component initial, final = 0.915713 4.25486e-10 Final line search alpha, max atom move = 1 4.25486e-10 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90249 | 0.90249 | 0.90249 | 0.0 | 85.99 Neigh | 0.047288 | 0.047288 | 0.047288 | 0.0 | 4.51 Comm | 0.021836 | 0.021836 | 0.021836 | 0.0 | 2.08 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.07 Other | | 0.07714 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469943 -384.30331 -384.30331 56.691954 -11.815585 16.460619 165.43083 -384.30331 0 1470000 -384.30365 -384.30365 3.0381744 -0.015382281 4.7487537 4.3811519 -384.30365 0 1470100 -384.30366 -384.30366 0.60606861 0.72122076 0.51430104 0.58268402 -384.30366 0 1470200 -384.30366 -384.30366 0.1170377 0.27981681 0.13428729 -0.062990995 -384.30366 0 1470300 -384.30366 -384.30366 0.16141912 -0.010946862 0.34487269 0.15033154 -384.30366 0 1470400 -384.30366 -384.30366 -0.00036198096 0.00079344254 -0.0019984819 0.00011909649 -384.30366 0 1470500 -384.30366 -384.30366 2.3532774e-05 2.6819617e-05 2.4073072e-05 1.9705633e-05 -384.30366 0 1470600 -384.30366 -384.30366 5.7694075e-07 5.2923787e-07 8.0349941e-07 3.9808497e-07 -384.30366 0 1470700 -384.30366 -384.30366 -1.8971649e-08 -1.6483967e-08 -3.0719896e-08 -9.7110843e-09 -384.30366 0 1470737 -384.30366 -384.30366 6.2351914e-09 2.0522166e-08 -2.9654286e-09 1.148837e-09 -384.30366 0 Loop time of 1.22803 on 1 procs for 794 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.303312281 -384.303656106 -384.303656106 Force two-norm initial, final = 0.20697 2.51562e-11 Force max component initial, final = 0.199564 2.47604e-11 Final line search alpha, max atom move = 1 2.47604e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0305 | 1.0305 | 1.0305 | 0.0 | 83.91 Neigh | 0.040222 | 0.040222 | 0.040222 | 0.0 | 3.28 Comm | 0.024134 | 0.024134 | 0.024134 | 0.0 | 1.97 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.07 Other | | 0.1322 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470737 -384.2955 -384.2955 30.910923 -3.7745256 8.9719284 87.535366 -384.2955 0 1470800 -384.29559 -384.29559 2.1498211 1.4898938 1.9855641 2.9740054 -384.29559 0 1470900 -384.29559 -384.29559 -0.33558658 -0.45367555 0.077993442 -0.63107763 -384.29559 0 1471000 -384.29559 -384.29559 -0.078413845 0.038207922 -0.10514796 -0.16830149 -384.29559 0 1471100 -384.29559 -384.29559 -0.033429027 -0.061470156 0.017614533 -0.056431457 -384.29559 0 1471200 -384.29559 -384.29559 -0.011818996 -0.004846018 -0.049396457 0.018785486 -384.29559 0 1471300 -384.29559 -384.29559 -0.00046059448 -2.0390301e-05 -0.00025075238 -0.0011106407 -384.29559 0 1471348 -384.29559 -384.29559 -3.3863973e-05 -0.00021057077 -3.2046081e-05 0.00014102493 -384.29559 0 Loop time of 0.798967 on 1 procs for 611 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.295496713 -384.295594594 -384.295594594 Force two-norm initial, final = 0.109337 4.05947e-07 Force max component initial, final = 0.105609 2.54068e-07 Final line search alpha, max atom move = 1 2.54068e-07 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68684 | 0.68684 | 0.68684 | 0.0 | 85.97 Neigh | 0.014753 | 0.014753 | 0.014753 | 0.0 | 1.85 Comm | 0.017058 | 0.017058 | 0.017058 | 0.0 | 2.13 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.07 Other | | 0.07961 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471348 -384.29492 -384.29492 2.6451163 1.4736433 0.54858373 5.913122 -384.29492 0 1471400 -384.29493 -384.29493 0.15972785 0.22965619 -0.059564033 0.30909138 -384.29493 0 1471500 -384.29493 -384.29493 0.41924949 0.51273926 1.3546206 -0.60961141 -384.29493 0 1471600 -384.29493 -384.29493 0.54060788 0.90026165 0.64459772 0.076964279 -384.29493 0 1471700 -384.29493 -384.29493 0.035258774 -0.076047923 -0.18070964 0.36253389 -384.29493 0 1471800 -384.29493 -384.29493 -0.13195409 0.40078261 -0.68786327 -0.10878159 -384.29493 0 1471900 -384.29493 -384.29493 0.0012214348 0.0011343123 0.001270453 0.0012595391 -384.29493 0 1472000 -384.29493 -384.29493 5.7436739e-06 1.6704316e-05 -2.5378707e-06 3.0645768e-06 -384.29493 0 1472100 -384.29493 -384.29493 -1.0405332e-08 -1.1767394e-07 5.5436773e-08 3.1021173e-08 -384.29493 0 1472144 -384.29493 -384.29493 1.6484877e-08 -5.2504e-08 -2.1630959e-08 1.2358959e-07 -384.29493 0 Loop time of 0.854748 on 1 procs for 796 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.294919136 -384.294926739 -384.294926739 Force two-norm initial, final = 0.0101371 1.6598e-10 Force max component initial, final = 0.00713444 1.49116e-10 Final line search alpha, max atom move = 1 1.49116e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76733 | 0.76733 | 0.76733 | 0.0 | 89.77 Neigh | 0.0024819 | 0.0024819 | 0.0024819 | 0.0 | 0.29 Comm | 0.020075 | 0.020075 | 0.020075 | 0.0 | 2.35 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.09 Other | | 0.06396 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1472144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472144 -384.30196 -384.30196 -26.713852 5.5838895 -8.8254127 -76.900034 -384.30196 0 1472200 -384.30203 -384.30203 2.0529458 -1.9259073 4.5588866 3.5258581 -384.30203 0 1472300 -384.30204 -384.30204 0.24302202 -0.15618011 0.51149238 0.37375378 -384.30204 0 1472400 -384.30204 -384.30204 0.69076874 1.1917444 -0.1274942 1.008056 -384.30204 0 1472500 -384.30204 -384.30204 0.19176614 0.22873464 0.22736655 0.11919721 -384.30204 0 1472600 -384.30204 -384.30204 0.00034467411 9.915744e-05 -0.00061372505 0.0015485899 -384.30204 0 1472700 -384.30204 -384.30204 8.1807188e-08 1.1285132e-05 -5.4637583e-05 4.3597872e-05 -384.30204 0 1472800 -384.30204 -384.30204 -1.763841e-08 1.001827e-07 -1.8261478e-06 1.6730498e-06 -384.30204 0 1472900 -384.30204 -384.30204 -5.826254e-08 -3.3056237e-07 1.7420192e-07 -1.8427177e-08 -384.30204 0 1472934 -384.30204 -384.30204 3.9889715e-09 4.3771278e-09 5.4512417e-09 2.138545e-09 -384.30204 0 Loop time of 0.941728 on 1 procs for 790 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.301956324 -384.302037482 -384.302037482 Force two-norm initial, final = 0.0964559 1.00486e-11 Force max component initial, final = 0.0927837 6.57687e-12 Final line search alpha, max atom move = 1 6.57687e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84122 | 0.84122 | 0.84122 | 0.0 | 89.33 Neigh | 0.009352 | 0.009352 | 0.009352 | 0.0 | 0.99 Comm | 0.021667 | 0.021667 | 0.021667 | 0.0 | 2.30 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.08 Other | | 0.06853 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472934 -384.31629 -384.31629 -54.01196 10.164691 -16.90107 -155.2995 -384.31629 0 1473000 -384.3166 -384.3166 2.2352649 0.48409677 -11.370292 17.59199 -384.3166 0 1473100 -384.3166 -384.3166 0.23692113 0.47495764 0.1370398 0.098765941 -384.3166 0 1473200 -384.3166 -384.3166 -0.027085043 -0.31123036 -0.011490045 0.24146528 -384.3166 0 1473300 -384.3166 -384.3166 -0.06396617 0.41854095 0.08799809 -0.69843755 -384.3166 0 1473400 -384.3166 -384.3166 0.00055110842 0.0016556284 8.3940355e-05 -8.6243457e-05 -384.3166 0 1473500 -384.3166 -384.3166 4.4580846e-06 4.1388694e-06 7.9270228e-06 1.3083617e-06 -384.3166 0 1473600 -384.3166 -384.3166 1.5285842e-06 1.9996339e-06 1.3534434e-06 1.2326753e-06 -384.3166 0 1473624 -384.3166 -384.3166 2.7495129e-08 2.2263021e-08 2.5446384e-08 3.4775982e-08 -384.3166 0 Loop time of 1.36875 on 1 procs for 690 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.316288156 -384.316603022 -384.316603022 Force two-norm initial, final = 0.194256 7.70476e-11 Force max component initial, final = 0.187366 4.19577e-11 Final line search alpha, max atom move = 1 4.19577e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1852 | 1.1852 | 1.1852 | 0.0 | 86.59 Neigh | 0.037183 | 0.037183 | 0.037183 | 0.0 | 2.72 Comm | 0.019209 | 0.019209 | 0.019209 | 0.0 | 1.40 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.05 Other | | 0.1264 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473624 -384.3378 -384.3378 -79.762407 14.702449 -23.187498 -230.80217 -384.3378 0 1473700 -384.33848 -384.33848 -0.49740884 -1.0615703 1.0600013 -1.4906575 -384.33848 0 1473800 -384.33849 -384.33849 1.1130656 -0.081095345 1.6419106 1.7783814 -384.33849 0 1473900 -384.3385 -384.3385 0.45626489 -0.49149194 0.8683502 0.99193641 -384.3385 0 1474000 -384.3385 -384.3385 -0.45296626 -0.32924836 -0.29173757 -0.73791284 -384.3385 0 1474092 -384.3385 -384.3385 -7.8262591e-05 -0.00042577759 -0.00029577642 0.00048676624 -384.3385 0 Loop time of 0.670498 on 1 procs for 468 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.337797701 -384.338495288 -384.338495288 Force two-norm initial, final = 0.288381 4.75722e-06 Force max component initial, final = 0.278427 1.06438e-06 Final line search alpha, max atom move = 1 1.06438e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57026 | 0.57026 | 0.57026 | 0.0 | 85.05 Neigh | 0.028097 | 0.028097 | 0.028097 | 0.0 | 4.19 Comm | 0.013896 | 0.013896 | 0.013896 | 0.0 | 2.07 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.07 Other | | 0.05767 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474092 -384.36672 -384.36672 -105.13744 17.723825 -29.828976 -303.30718 -384.36672 0 1474100 -384.36752 -384.36752 0.035327568 20.066377 -4.7547874 -15.205607 -384.36752 0 1474200 -384.36794 -384.36794 9.862981 10.703174 13.240562 5.6452072 -384.36794 0 1474300 -384.36794 -384.36794 0.47845499 0.49807794 -0.027978775 0.96526579 -384.36794 0 1474400 -384.36794 -384.36794 0.24961971 0.36878077 0.070866119 0.30921224 -384.36794 0 1474500 -384.36794 -384.36794 0.013447012 -0.0086596189 -0.0037977553 0.052798409 -384.36794 0 1474600 -384.36794 -384.36794 -0.0073363313 -0.0062562151 -0.005651635 -0.010101144 -384.36794 0 1474700 -384.36794 -384.36794 9.9749254e-06 8.5484739e-06 1.1792805e-05 9.5834972e-06 -384.36794 0 1474745 -384.36794 -384.36794 -2.048341e-10 -1.3174731e-08 -6.1232716e-09 1.86835e-08 -384.36794 0 Loop time of 0.995369 on 1 procs for 653 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.366717718 -384.367937702 -384.367937702 Force two-norm initial, final = 0.378832 4.49796e-11 Force max component initial, final = 0.365831 2.25364e-11 Final line search alpha, max atom move = 1 2.25364e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87041 | 0.87041 | 0.87041 | 0.0 | 87.45 Neigh | 0.020281 | 0.020281 | 0.020281 | 0.0 | 2.04 Comm | 0.021267 | 0.021267 | 0.021267 | 0.0 | 2.14 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.07 Other | | 0.08254 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474745 -384.40319 -384.40319 -129.59588 18.431069 -35.510623 -371.70807 -384.40319 0 1474800 -384.40497 -384.40497 -9.1038251 -11.104401 -2.0898338 -14.11724 -384.40497 0 1474900 -384.40504 -384.40504 0.22052351 -1.2554007 1.0371711 0.87980007 -384.40504 0 1475000 -384.40505 -384.40505 0.70250805 -0.13780045 0.56875773 1.6765669 -384.40505 0 1475100 -384.40505 -384.40505 -0.30863715 -0.077150958 -0.58542471 -0.26333577 -384.40505 0 1475200 -384.40505 -384.40505 -0.006031122 0.0035570758 -0.0082488756 -0.013401566 -384.40505 0 1475212 -384.40505 -384.40505 0.0013347288 -0.01375776 0.0024471472 0.0153148 -384.40505 0 Loop time of 0.538759 on 1 procs for 467 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.403187989 -384.405047122 -384.405047122 Force two-norm initial, final = 0.464037 2.88742e-05 Force max component initial, final = 0.448234 1.84693e-05 Final line search alpha, max atom move = 1 1.84693e-05 Iterations, force evaluations = 467 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43579 | 0.43579 | 0.43579 | 0.0 | 80.89 Neigh | 0.041086 | 0.041086 | 0.041086 | 0.0 | 7.63 Comm | 0.016425 | 0.016425 | 0.016425 | 0.0 | 3.05 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.09 Other | | 0.04488 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475212 -384.44657 -384.44657 -149.97508 21.427792 -38.374277 -432.97875 -384.44657 0 1475230 -384.44906 -384.44906 -32.546623 -24.96656 -25.330336 -47.342974 -384.44906 0 Loop time of 0.053972 on 1 procs for 18 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 = -384.446573049 -384.449061719 -384.449061719 Force two-norm initial, final = 0.540348 0.0756622 Force max component initial, final = 0.521979 0.0570827 Final line search alpha, max atom move = 1.51492e-06 8.64759e-08 Iterations, force evaluations = 18 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039366 | 0.039366 | 0.039366 | 0.0 | 72.94 Neigh | 0.0084279 | 0.0084279 | 0.0084279 | 0.0 | 15.62 Comm | 0.0018599 | 0.0018599 | 0.0018599 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.07 Other | | 0.004279 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1475230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475230 -384.49622 -384.49622 -200.56292 -9.6440153 -65.069444 -526.9753 -384.49622 0 1475300 -384.50083 -384.50083 2.9903208 -22.086323 33.617645 -2.5603599 -384.50083 0 1475400 -384.50108 -384.50108 -0.36388177 -0.23521948 -0.20315705 -0.65326877 -384.50108 0 1475500 -384.50109 -384.50109 0.46779491 0.19141784 1.1058321 0.10613474 -384.50109 0 1475600 -384.50109 -384.50109 1.2818769 0.84647103 1.8949052 1.1042544 -384.50109 0 1475700 -384.50109 -384.50109 0.0029709485 0.023049133 0.00084963924 -0.014985926 -384.50109 0 1475800 -384.50109 -384.50109 0.022863706 0.019943443 0.014999882 0.033647795 -384.50109 0 1475900 -384.50109 -384.50109 0.00023448208 0.00058197623 0.00050731665 -0.00038584664 -384.50109 0 1475961 -384.50109 -384.50109 -1.4020662e-05 -1.4321198e-05 -1.371788e-05 -1.4022907e-05 -384.50109 0 Loop time of 0.991942 on 1 procs for 731 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.496223802 -384.501086297 -384.501086297 Force two-norm initial, final = 0.655062 9.78347e-08 Force max component initial, final = 0.635137 2.00235e-08 Final line search alpha, max atom move = 1 2.00235e-08 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8399 | 0.8399 | 0.8399 | 0.0 | 84.67 Neigh | 0.055986 | 0.055986 | 0.055986 | 0.0 | 5.64 Comm | 0.025182 | 0.025182 | 0.025182 | 0.0 | 2.54 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.08 Other | | 0.06991 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475961 -384.55418 -384.55418 -184.18274 10.889358 -37.32448 -526.11311 -384.55418 0 1476000 -384.55787 -384.55787 -1.4828552 -33.783782 1.4166973 27.918519 -384.55787 0 1476100 -384.55809 -384.55809 -0.50668806 -0.77575881 -0.90084679 0.15654141 -384.55809 0 1476200 -384.55809 -384.55809 0.31033994 0.8260446 1.5565145 -1.4515393 -384.55809 0 1476300 -384.55809 -384.55809 0.093008181 0.07956988 0.064686369 0.1347683 -384.55809 0 1476400 -384.55809 -384.55809 -0.017425697 -0.019319559 -0.015206114 -0.017751417 -384.55809 0 1476500 -384.55809 -384.55809 -2.8389041e-05 9.2484063e-05 -0.0001260889 -5.1562287e-05 -384.55809 0 1476600 -384.55809 -384.55809 -9.237304e-06 -9.5015123e-06 -1.0496288e-05 -7.7141117e-06 -384.55809 0 1476700 -384.55809 -384.55809 1.3596667e-08 5.6286983e-08 8.8883447e-09 -2.4385327e-08 -384.55809 0 1476723 -384.55809 -384.55809 -7.0219493e-08 8.446838e-08 -2.627117e-08 -2.6885569e-07 -384.55809 0 Loop time of 0.943209 on 1 procs for 762 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.554180261 -384.558091579 -384.558091579 Force two-norm initial, final = 0.655635 3.42155e-10 Force max component initial, final = 0.633849 3.23968e-10 Final line search alpha, max atom move = 1 3.23968e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75755 | 0.75755 | 0.75755 | 0.0 | 80.32 Neigh | 0.051895 | 0.051895 | 0.051895 | 0.0 | 5.50 Comm | 0.025173 | 0.025173 | 0.025173 | 0.0 | 2.67 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.09 Other | | 0.1076 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476723 -384.61474 -384.61474 -192.07281 1.4293196 -30.187842 -547.4599 -384.61474 0 1476800 -384.61897 -384.61897 1.6322051 10.294843 -9.5700599 4.171832 -384.61897 0 1476900 -384.61905 -384.61905 0.50448514 0.33815498 0.90377314 0.2715273 -384.61905 0 1477000 -384.61905 -384.61905 0.42188998 0.79947389 0.30019483 0.16600123 -384.61905 0 1477100 -384.61905 -384.61905 0.15101023 0.13089345 0.074637474 0.24749976 -384.61905 0 1477200 -384.61905 -384.61905 0.13847642 -0.10836551 0.46403472 0.059760046 -384.61905 0 1477300 -384.61905 -384.61905 0.056117924 0.063198873 0.14844565 -0.043290745 -384.61905 0 1477350 -384.61905 -384.61905 0.037001366 0.028126996 -0.0039130436 0.086790148 -384.61905 0 Loop time of 0.91235 on 1 procs for 627 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.614744831 -384.619052038 -384.619052038 Force two-norm initial, final = 0.681832 0.000156448 Force max component initial, final = 0.659336 0.000104548 Final line search alpha, max atom move = 1 0.000104548 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74524 | 0.74524 | 0.74524 | 0.0 | 81.68 Neigh | 0.036388 | 0.036388 | 0.036388 | 0.0 | 3.99 Comm | 0.020293 | 0.020293 | 0.020293 | 0.0 | 2.22 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.07 Other | | 0.1097 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477350 -384.67692 -384.67692 -191.63514 -12.886102 -17.422019 -544.5973 -384.67692 0 1477400 -384.68108 -384.68108 23.3688 33.426262 8.5435479 28.136591 -384.68108 0 1477500 -384.68125 -384.68125 1.8061444 5.9170511 2.9000892 -3.3987072 -384.68125 0 1477600 -384.68125 -384.68125 -0.22054683 -0.28752848 -1.1155699 0.74145786 -384.68125 0 1477700 -384.68125 -384.68125 -0.15028724 -0.44539747 0.55730924 -0.56277347 -384.68125 0 1477800 -384.68125 -384.68125 0.062055314 0.072477704 -0.0074240505 0.12111229 -384.68125 0 1477900 -384.68125 -384.68125 0.00083563975 0.0012435794 0.0052503297 -0.0039869899 -384.68125 0 1478000 -384.68125 -384.68125 -0.0038298677 -0.0043516696 -0.00078445231 -0.0063534811 -384.68125 0 1478100 -384.68125 -384.68125 -0.0031599633 -0.0047138292 -0.0016605766 -0.0031054842 -384.68125 0 1478200 -384.68125 -384.68125 -4.0235455e-09 -1.1075735e-08 -1.7208645e-09 7.2596316e-10 -384.68125 0 1478250 -384.68125 -384.68125 -1.4064561e-09 -2.5522859e-09 -8.5794533e-10 -8.0913708e-10 -384.68125 0 Loop time of 1.07644 on 1 procs for 900 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.676919501 -384.681250005 -384.681250005 Force two-norm initial, final = 0.678222 4.82852e-12 Force max component initial, final = 0.655657 3.07107e-12 Final line search alpha, max atom move = 1 3.07107e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90882 | 0.90882 | 0.90882 | 0.0 | 84.43 Neigh | 0.035263 | 0.035263 | 0.035263 | 0.0 | 3.28 Comm | 0.028372 | 0.028372 | 0.028372 | 0.0 | 2.64 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.017593 | 0.017593 | 0.017593 | 0.0 | 1.63 Other | | 0.08619 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478250 -384.7371 -384.7371 -180.87885 -32.409009 1.80978 -512.03732 -384.7371 0 1478300 -384.74077 -384.74077 -12.138347 -12.654736 -15.280393 -8.4799108 -384.74077 0 1478400 -384.74098 -384.74098 0.3873992 0.46963186 0.43466935 0.25789641 -384.74098 0 1478500 -384.74098 -384.74098 0.22529366 0.33365487 0.086419294 0.25580682 -384.74098 0 1478600 -384.74098 -384.74098 0.14087266 -0.073939918 0.2773546 0.21920331 -384.74098 0 1478700 -384.74098 -384.74098 -0.31210922 -0.48953594 0.0053645433 -0.45215625 -384.74098 0 1478800 -384.74098 -384.74098 -0.20285763 -0.30331426 -0.10183662 -0.203422 -384.74098 0 1478900 -384.74098 -384.74098 -0.14273158 -0.17043076 -0.18822713 -0.069536849 -384.74098 0 1479000 -384.74098 -384.74098 0.005926473 0.0063889413 0.0083987882 0.0029916896 -384.74098 0 1479011 -384.74098 -384.74098 -0.00016841423 0.00012244962 0.00022255035 -0.00085024265 -384.74098 0 Loop time of 0.825428 on 1 procs for 761 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.737096995 -384.740979641 -384.740979641 Force two-norm initial, final = 0.638841 1.63592e-06 Force max component initial, final = 0.616251 1.02355e-06 Final line search alpha, max atom move = 1 1.02355e-06 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69788 | 0.69788 | 0.69788 | 0.0 | 84.55 Neigh | 0.029248 | 0.029248 | 0.029248 | 0.0 | 3.54 Comm | 0.024294 | 0.024294 | 0.024294 | 0.0 | 2.94 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.10 Other | | 0.07303 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479011 -384.79106 -384.79106 -159.13565 -56.71705 27.41112 -448.10103 -384.79106 0 1479100 -384.79397 -384.79397 9.5929785 -9.1722844 30.458431 7.4927888 -384.79397 0 1479200 -384.79405 -384.79405 2.8623099 1.7334082 3.8614409 2.9920806 -384.79405 0 1479300 -384.79405 -384.79405 -0.28809164 -0.30194225 -0.27435677 -0.28797589 -384.79405 0 1479400 -384.79405 -384.79405 0.0011057856 0.0015580152 0.00044099383 0.0013183478 -384.79405 0 1479500 -384.79405 -384.79405 7.1153877e-07 6.8230408e-07 -4.8287082e-08 1.5005993e-06 -384.79405 0 1479600 -384.79405 -384.79405 7.879224e-08 4.846911e-08 1.6971856e-07 1.8189048e-08 -384.79405 0 1479659 -384.79405 -384.79405 8.766701e-10 -2.4826754e-09 -2.4879525e-10 5.361481e-09 -384.79405 0 Loop time of 0.784162 on 1 procs for 648 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.79105702 -384.794049838 -384.794049838 Force two-norm initial, final = 0.563426 1.36128e-11 Force max component initial, final = 0.539141 6.45231e-12 Final line search alpha, max atom move = 1 6.45231e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67128 | 0.67128 | 0.67128 | 0.0 | 85.60 Neigh | 0.031437 | 0.031437 | 0.031437 | 0.0 | 4.01 Comm | 0.020376 | 0.020376 | 0.020376 | 0.0 | 2.60 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.09 Other | | 0.06023 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 69 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479659 -384.83482 -384.83482 -128.25509 -89.60166 57.915665 -353.07926 -384.83482 0 1479700 -384.83656 -384.83656 6.0495845 9.6708214 48.711186 -40.233254 -384.83656 0 1479800 -384.83669 -384.83669 1.7996899 1.1622244 1.1741568 3.0626884 -384.83669 0 1479900 -384.83669 -384.83669 0.95303581 0.12495097 0.87982641 1.8543301 -384.83669 0 1480000 -384.83669 -384.83669 0.15995331 0.16134628 0.15625203 0.16226161 -384.83669 0 1480100 -384.83669 -384.83669 -0.16247678 -0.090861964 -0.17285485 -0.22371353 -384.83669 0 1480200 -384.83669 -384.83669 -0.20892629 -0.23552942 -0.15294119 -0.23830825 -384.83669 0 1480300 -384.83669 -384.83669 -0.012763734 0.021531729 -0.0075084947 -0.052314436 -384.83669 0 1480400 -384.83669 -384.83669 0.0011351358 -0.00098927175 -0.00060765174 0.0050023308 -384.83669 0 1480500 -384.83669 -384.83669 0.0010318464 -0.0015845725 -8.0889965e-05 0.0047610017 -384.83669 0 1480600 -384.83669 -384.83669 -5.8393516e-07 -1.0156719e-07 7.0375076e-07 -2.3539891e-06 -384.83669 0 1480647 -384.83669 -384.83669 -2.3941837e-06 -2.9056042e-06 -2.0413402e-06 -2.2356066e-06 -384.83669 0 Loop time of 1.16464 on 1 procs for 988 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.834823347 -384.836689407 -384.836689407 Force two-norm initial, final = 0.458434 5.06136e-09 Force max component initial, final = 0.424708 3.49435e-09 Final line search alpha, max atom move = 1 3.49435e-09 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9962 | 0.9962 | 0.9962 | 0.0 | 85.54 Neigh | 0.040569 | 0.040569 | 0.040569 | 0.0 | 3.48 Comm | 0.031453 | 0.031453 | 0.031453 | 0.0 | 2.70 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.09 Other | | 0.09511 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480647 -384.86389 -384.86389 -84.976216 -116.0013 90.572104 -229.49945 -384.86389 0 1480700 -384.86467 -384.86467 -1.616502 0.69283832 -2.4867261 -3.0556182 -384.86467 0 1480800 -384.86471 -384.86471 -1.1104281 -1.9153246 0.066040458 -1.482 -384.86471 0 1480900 -384.86471 -384.86471 0.018805674 -0.37028117 0.48530415 -0.05860596 -384.86471 0 1481000 -384.86471 -384.86471 -0.011444177 0.30187804 -0.61978227 0.28357169 -384.86471 0 1481100 -384.86471 -384.86471 0.0066988268 -0.00051872596 0.014613715 0.0060014909 -384.86471 0 1481200 -384.86471 -384.86471 0.010653801 0.012851479 0.0065174098 0.012592514 -384.86471 0 1481210 -384.86471 -384.86471 9.2130287e-05 -0.00011344423 -5.0777007e-05 0.0004406121 -384.86471 0 Loop time of 0.765556 on 1 procs for 563 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.863890131 -384.864709106 -384.864709106 Force two-norm initial, final = 0.3367 1.08767e-06 Force max component initial, final = 0.276006 5.29968e-07 Final line search alpha, max atom move = 1 5.29968e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63281 | 0.63281 | 0.63281 | 0.0 | 82.66 Neigh | 0.026871 | 0.026871 | 0.026871 | 0.0 | 3.51 Comm | 0.030554 | 0.030554 | 0.030554 | 0.0 | 3.99 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.09 Other | | 0.07453 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481210 -384.87609 -384.87609 -35.525637 -131.89426 120.92909 -95.611741 -384.87609 0 1481300 -384.87627 -384.87627 -0.89578073 0.35270263 0.50153705 -3.5415819 -384.87627 0 1481400 -384.87628 -384.87628 0.98786445 1.0017078 0.77229931 1.1895862 -384.87628 0 1481500 -384.87628 -384.87628 0.37412621 0.090202734 0.42310459 0.60907131 -384.87628 0 1481600 -384.87628 -384.87628 0.4743948 0.23174198 0.86712748 0.32431494 -384.87628 0 1481700 -384.87628 -384.87628 0.07198226 0.11753763 -0.039090525 0.13749968 -384.87628 0 1481800 -384.87628 -384.87628 0.070109184 0.12237255 0.0088268129 0.079128187 -384.87628 0 1481900 -384.87628 -384.87628 0.02349508 0.032817401 0.016669157 0.02099868 -384.87628 0 1482000 -384.87628 -384.87628 1.0451861e-06 -3.9641966e-06 -4.9973455e-06 1.20971e-05 -384.87628 0 1482100 -384.87628 -384.87628 -8.146938e-09 -8.6870111e-09 -3.4746426e-09 -1.227916e-08 -384.87628 0 1482194 -384.87628 -384.87628 7.9534504e-09 5.3811526e-09 3.2021159e-09 1.5277083e-08 -384.87628 0 Loop time of 1.14665 on 1 procs for 984 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.876085996 -384.87627676 -384.87627676 Force two-norm initial, final = 0.246342 1.9886e-11 Force max component initial, final = 0.158603 1.83717e-11 Final line search alpha, max atom move = 1 1.83717e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97674 | 0.97674 | 0.97674 | 0.0 | 85.18 Neigh | 0.026523 | 0.026523 | 0.026523 | 0.0 | 2.31 Comm | 0.029845 | 0.029845 | 0.029845 | 0.0 | 2.60 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.10 Other | | 0.1123 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482194 -384.87314 -384.87314 8.7755825 -144.20082 143.40655 27.121018 -384.87314 0 1482200 -384.8732 -384.8732 44.440674 20.769209 80.427354 32.125458 -384.8732 0 1482300 -384.87322 -384.87322 -1.0114359 -0.72977071 -1.7118799 -0.5926572 -384.87322 0 1482400 -384.87322 -384.87322 -0.74736193 -0.74869681 -1.0801965 -0.41319252 -384.87322 0 1482500 -384.87322 -384.87322 -0.37682407 -0.32608367 -0.56723018 -0.23715837 -384.87322 0 1482600 -384.87322 -384.87322 0.13534217 0.1400192 0.16262774 0.10337957 -384.87322 0 1482700 -384.87322 -384.87322 0.10769004 0.1153878 0.057065585 0.15061675 -384.87322 0 1482800 -384.87322 -384.87322 0.11324889 0.018584883 0.17769206 0.14346973 -384.87322 0 1482900 -384.87322 -384.87322 -0.0019675148 0.018642478 0.0073219756 -0.031866998 -384.87322 0 1483000 -384.87322 -384.87322 0.00069350953 -0.0070010904 0.007334836 0.0017467829 -384.87322 0 1483100 -384.87322 -384.87322 5.5962228e-05 0.0001927372 3.8038717e-05 -6.2889227e-05 -384.87322 0 1483173 -384.87322 -384.87322 -3.5430309e-05 -4.5757697e-05 -2.3401108e-05 -3.7132121e-05 -384.87322 0 Loop time of 1.18376 on 1 procs for 979 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.873143227 -384.873217631 -384.873217631 Force two-norm initial, final = 0.247107 7.63462e-08 Force max component initial, final = 0.173393 5.50377e-08 Final line search alpha, max atom move = 1 5.50377e-08 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0528 | 1.0528 | 1.0528 | 0.0 | 88.94 Neigh | 0.0061607 | 0.0061607 | 0.0061607 | 0.0 | 0.52 Comm | 0.028524 | 0.028524 | 0.028524 | 0.0 | 2.41 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.09 Other | | 0.09502 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1483173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483173 -384.85842 -384.85842 44.622882 -146.60244 155.19289 125.2782 -384.85842 0 1483200 -384.85868 -384.85868 -2.1131734 0.1068952 0.18340706 -6.6298223 -384.85868 0 1483300 -384.8587 -384.8587 -0.099842774 1.2995354 -0.89489681 -0.70416695 -384.8587 0 1483400 -384.8587 -384.8587 0.94027162 1.0960612 1.5840278 0.14072587 -384.8587 0 1483500 -384.8587 -384.8587 0.61726875 0.44048578 0.8251793 0.58614116 -384.8587 0 1483600 -384.8587 -384.8587 -0.0017444484 0.036243961 0.065800892 -0.1072782 -384.8587 0 1483700 -384.8587 -384.8587 0.0018039691 -0.0038445889 0.0024860211 0.0067704751 -384.8587 0 1483800 -384.8587 -384.8587 3.1487155e-05 -6.0027107e-05 -2.0722026e-05 0.0001752106 -384.8587 0 1483883 -384.8587 -384.8587 -2.8909297e-08 -7.5919673e-05 6.7217681e-05 8.6152644e-06 -384.8587 0 Loop time of 0.892186 on 1 procs for 710 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.85842028 -384.85870376 -384.85870376 Force two-norm initial, final = 0.300681 1.35882e-07 Force max component initial, final = 0.186612 9.13252e-08 Final line search alpha, max atom move = 1 9.13252e-08 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76626 | 0.76626 | 0.76626 | 0.0 | 85.89 Neigh | 0.014543 | 0.014543 | 0.014543 | 0.0 | 1.63 Comm | 0.022429 | 0.022429 | 0.022429 | 0.0 | 2.51 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.09 Other | | 0.08799 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1483883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483883 -384.87622 -384.87622 -53.766542 -17.620932 4.9363307 -148.61502 -384.87622 0 1483900 -384.8765 -384.8765 -1.0665266 7.0377881 -0.54725907 -9.690109 -384.8765 0 1484000 -384.87655 -384.87655 -0.73126105 2.1823695 -3.5848154 -0.79133718 -384.87655 0 1484100 -384.87655 -384.87655 -0.35938989 -0.31734535 -0.510489 -0.25033533 -384.87655 0 1484200 -384.87655 -384.87655 0.00013947004 0.0043711489 0.0006682119 -0.0046209507 -384.87655 0 1484300 -384.87655 -384.87655 5.0327651e-06 6.29041e-06 3.713488e-06 5.0943974e-06 -384.87655 0 1484377 -384.87655 -384.87655 4.1141189e-08 4.9490522e-08 1.7898378e-08 5.6034666e-08 -384.87655 0 Loop time of 1.01041 on 1 procs for 494 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.876224264 -384.876553535 -384.876553535 Force two-norm initial, final = 0.18675 9.33219e-11 Force max component initial, final = 0.178713 6.73893e-11 Final line search alpha, max atom move = 1 6.73893e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88631 | 0.88631 | 0.88631 | 0.0 | 87.72 Neigh | 0.018207 | 0.018207 | 0.018207 | 0.0 | 1.80 Comm | 0.015999 | 0.015999 | 0.015999 | 0.0 | 1.58 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.06 Other | | 0.08922 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 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 : 1484377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484377 -384.85633 -384.85633 62.143683 -145.98433 163.63442 168.78097 -384.85633 0 1484400 -384.85674 -384.85674 36.002069 14.906673 45.09395 48.005583 -384.85674 0 1484500 -384.85679 -384.85679 0.3281228 0.01948046 0.88339001 0.081497916 -384.85679 0 1484600 -384.85679 -384.85679 0.10491879 0.1335849 0.12274382 0.058427655 -384.85679 0 1484700 -384.85679 -384.85679 0.12392479 0.24295535 0.079409054 0.049409978 -384.85679 0 1484800 -384.85679 -384.85679 0.041668162 0.0447165 0.069446906 0.010841079 -384.85679 0 1484871 -384.85679 -384.85679 -0.00090324512 -0.0012386536 -0.00028126129 -0.0011898205 -384.85679 0 Loop time of 0.603296 on 1 procs for 494 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.856332522 -384.856789466 -384.856789466 Force two-norm initial, final = 0.33753 2.10924e-06 Force max component initial, final = 0.202949 1.49002e-06 Final line search alpha, max atom move = 1 1.49002e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51019 | 0.51019 | 0.51019 | 0.0 | 84.57 Neigh | 0.015742 | 0.015742 | 0.015742 | 0.0 | 2.61 Comm | 0.014981 | 0.014981 | 0.014981 | 0.0 | 2.48 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.08 Other | | 0.06177 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 33 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 : 1484871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484871 -384.83229 -384.83229 76.515073 -129.95105 154.11011 205.38616 -384.83229 0 1484900 -384.83286 -384.83286 -20.861184 -32.615693 6.3718247 -36.339684 -384.83286 0 1485000 -384.83291 -384.83291 -4.2318029 0.19580921 -11.072168 -1.8190501 -384.83291 0 1485100 -384.83291 -384.83291 -0.61218379 -1.069655 -0.42532768 -0.34156871 -384.83291 0 1485200 -384.83291 -384.83291 -0.028922724 0.10482084 -0.061015194 -0.13057382 -384.83291 0 1485300 -384.83291 -384.83291 -0.00076169654 -0.0063796519 -0.011010031 0.015104594 -384.83291 0 1485400 -384.83291 -384.83291 -4.1241157e-06 1.7217601e-05 -1.8138801e-05 -1.1451147e-05 -384.83291 0 1485500 -384.83291 -384.83291 5.6307285e-07 7.0125414e-07 6.5002876e-07 3.3793564e-07 -384.83291 0 1485566 -384.83291 -384.83291 -2.4884178e-08 -2.9916435e-08 -1.3365371e-08 -3.1370728e-08 -384.83291 0 Loop time of 0.878121 on 1 procs for 695 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.83228618 -384.832908633 -384.832908633 Force two-norm initial, final = 0.35267 5.48075e-11 Force max component initial, final = 0.246984 3.77203e-11 Final line search alpha, max atom move = 1 3.77203e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76606 | 0.76606 | 0.76606 | 0.0 | 87.24 Neigh | 0.023409 | 0.023409 | 0.023409 | 0.0 | 2.67 Comm | 0.021705 | 0.021705 | 0.021705 | 0.0 | 2.47 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.08 Other | | 0.06602 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 50 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485566 -384.80828 -384.80828 77.884774 -110.34367 135.82168 208.17631 -384.80828 0 1485570 -384.80834 -384.80834 52.20497 23.01934 75.23001 58.36556 -384.80834 0 Loop time of 0.024817 on 1 procs for 4 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.808277672 -384.808344495 -384.808344495 Force two-norm initial, final = 0.334164 0.135458 Force max component initial, final = 0.250365 0.0904693 Final line search alpha, max atom move = 4.21657e-07 3.8147e-08 Iterations, force evaluations = 4 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01984 | 0.01984 | 0.01984 | 0.0 | 79.95 Neigh | 0.0022969 | 0.0022969 | 0.0022969 | 0.0 | 9.26 Comm | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.13 Other | | 0.001865 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485570 -384.7862 -384.7862 121.78842 -70.466973 187.13504 248.6972 -384.7862 0 1485582 -384.78777 -384.78777 19.675093 -123.18098 -1.4073442 183.61361 -384.78777 0 Loop time of 0.042594 on 1 procs for 12 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.786200487 -384.787766291 -384.787766291 Force two-norm initial, final = 0.405226 0.267752 Force max component initial, final = 0.299108 0.220872 Final line search alpha, max atom move = 1.01986e-07 2.2526e-08 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031962 | 0.031962 | 0.031962 | 0.0 | 75.04 Neigh | 0.0058398 | 0.0058398 | 0.0058398 | 0.0 | 13.71 Comm | 0.0014317 | 0.0014317 | 0.0014317 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.06 Other | | 0.003334 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485582 -384.77027 -384.77027 76.234494 -185.06231 81.978934 331.78686 -384.77027 0 1485588 -384.77054 -384.77054 14.912706 135.42773 -261.56938 170.87977 -384.77054 0 Loop time of 0.0314431 on 1 procs for 6 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.770267739 -384.770535414 -384.770535414 Force two-norm initial, final = 0.471219 0.411459 Force max component initial, final = 0.399097 0.31447 Final line search alpha, max atom move = 4.12055e-08 1.29579e-08 Iterations, force evaluations = 6 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024386 | 0.024386 | 0.024386 | 0.0 | 77.55 Neigh | 0.0036132 | 0.0036132 | 0.0036132 | 0.0 | 11.49 Comm | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.10 Other | | 0.002414 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1485588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485588 -384.75919 -384.75919 51.941752 96.748779 -208.66789 267.74436 -384.75919 0 1485598 -384.75994 -384.75994 23.097296 16.490547 90.560267 -37.758926 -384.75994 0 Loop time of 0.0335121 on 1 procs for 10 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 = -384.759191019 -384.759937364 -384.759937364 Force two-norm initial, final = 0.429566 0.125955 Force max component initial, final = 0.322088 0.109016 Final line search alpha, max atom move = 6.96352e-07 7.59133e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027356 | 0.027356 | 0.027356 | 0.0 | 81.63 Neigh | 0.0022116 | 0.0022116 | 0.0022116 | 0.0 | 6.60 Comm | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.10 Other | | 0.002893 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485598 -384.75606 -384.75606 36.192289 3.558301 109.50165 -4.4830812 -384.75606 0 1485600 -384.75607 -384.75607 -5.7582593 -7.3883656 -18.696727 8.8103146 -384.75607 0 1485700 -384.7569 -384.7569 2.900704 8.5849599 -14.216954 14.334106 -384.7569 0 1485800 -384.75693 -384.75693 -0.052738352 1.3612619 -0.36304727 -1.1564297 -384.75693 0 1485900 -384.75694 -384.75694 0.001269637 0.022959286 -0.00063119696 -0.018519178 -384.75694 0 1486000 -384.75694 -384.75694 -0.0039813284 -0.019103966 0.024219392 -0.017059411 -384.75694 0 1486047 -384.75694 -384.75694 -4.8698063e-05 0.0032400857 -0.00023169736 -0.0031544825 -384.75694 0 Loop time of 0.547314 on 1 procs for 449 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 = -384.756055655 -384.756936138 -384.756936138 Force two-norm initial, final = 0.13653 5.52718e-06 Force max component initial, final = 0.131733 3.89816e-06 Final line search alpha, max atom move = 1 3.89816e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42124 | 0.42124 | 0.42124 | 0.0 | 76.97 Neigh | 0.048078 | 0.048078 | 0.048078 | 0.0 | 8.78 Comm | 0.016443 | 0.016443 | 0.016443 | 0.0 | 3.00 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.09 Other | | 0.06095 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486047 -384.76031 -384.76031 -10.672725 12.112076 -14.551123 -29.579128 -384.76031 0 1486100 -384.76032 -384.76032 2.3227217 5.2656206 -0.68178714 2.3843318 -384.76032 0 1486200 -384.76033 -384.76033 -0.0032486414 0.01533817 -0.010211453 -0.014872641 -384.76033 0 1486300 -384.76033 -384.76033 0.0039012901 0.0035660236 0.0046162688 0.003521578 -384.76033 0 1486400 -384.76033 -384.76033 5.4127537e-08 1.7537825e-05 -1.9634004e-05 2.2585619e-06 -384.76033 0 1486500 -384.76033 -384.76033 2.0370409e-09 1.7499179e-08 4.8061817e-09 -1.6194238e-08 -384.76033 0 1486504 -384.76033 -384.76033 9.0486396e-09 1.2330648e-08 1.4763475e-08 5.179564e-11 -384.76033 0 Loop time of 0.492881 on 1 procs for 457 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.760309451 -384.760325392 -384.760325392 Force two-norm initial, final = 0.0436106 2.38227e-11 Force max component initial, final = 0.0355862 1.77616e-11 Final line search alpha, max atom move = 1 1.77616e-11 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43173 | 0.43173 | 0.43173 | 0.0 | 87.59 Neigh | 0.0030768 | 0.0030768 | 0.0030768 | 0.0 | 0.62 Comm | 0.01322 | 0.01322 | 0.01322 | 0.0 | 2.68 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.10 Other | | 0.04424 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1486504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486504 -384.77024 -384.77024 -31.892631 36.577466 -45.13868 -87.116679 -384.77024 0 1486600 -384.77035 -384.77035 -1.3990551 -2.6704478 0.37248339 -1.899201 -384.77035 0 1486700 -384.77036 -384.77036 -0.15855625 -0.13853181 -0.26620625 -0.070930687 -384.77036 0 1486800 -384.77036 -384.77036 -0.11055805 -0.19201861 -0.11990341 -0.019752135 -384.77036 0 1486900 -384.77036 -384.77036 -0.070773053 0.11194485 -0.13626579 -0.18799822 -384.77036 0 1487000 -384.77036 -384.77036 -0.00058703616 -0.0047300196 -0.0017690046 0.0047379157 -384.77036 0 1487100 -384.77036 -384.77036 0.041698449 0.053540725 0.042095467 0.029459155 -384.77036 0 1487200 -384.77036 -384.77036 -0.0017379944 0.0010744 -0.0021384764 -0.0041499069 -384.77036 0 1487300 -384.77036 -384.77036 -3.6855477e-06 -1.89487e-06 -5.1653876e-06 -3.9963855e-06 -384.77036 0 1487326 -384.77036 -384.77036 1.7248189e-08 -1.6179748e-07 -2.0175913e-07 4.1530118e-07 -384.77036 0 Loop time of 0.953193 on 1 procs for 822 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.770244124 -384.77035543 -384.77035543 Force two-norm initial, final = 0.129158 1.53744e-09 Force max component initial, final = 0.104807 4.99656e-10 Final line search alpha, max atom move = 1 4.99656e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83256 | 0.83256 | 0.83256 | 0.0 | 87.34 Neigh | 0.014429 | 0.014429 | 0.014429 | 0.0 | 1.51 Comm | 0.025057 | 0.025057 | 0.025057 | 0.0 | 2.63 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.09 Other | | 0.08015 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487326 -384.78625 -384.78625 -51.162044 59.447868 -75.118443 -137.81556 -384.78625 0 1487400 -384.78652 -384.78652 -0.35562931 0.10226254 -3.972 2.8028496 -384.78652 0 1487500 -384.78652 -384.78652 -0.015948597 0.0026520643 -0.14198804 0.09149019 -384.78652 0 1487600 -384.78652 -384.78652 -0.12319805 -0.13636649 -0.073920009 -0.15930766 -384.78652 0 1487700 -384.78652 -384.78652 -0.089842005 -0.15863232 -0.1000053 -0.010888395 -384.78652 0 1487800 -384.78652 -384.78652 0.0054862692 0.0050573993 0.0056766107 0.0057247976 -384.78652 0 1487900 -384.78652 -384.78652 -5.7406356e-08 5.5749047e-07 2.8739964e-07 -1.0171092e-06 -384.78652 0 1487979 -384.78652 -384.78652 2.8603822e-08 5.4343658e-08 3.7761127e-10 3.1090197e-08 -384.78652 0 Loop time of 0.718063 on 1 procs for 653 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 = -384.786246337 -384.786524204 -384.786524204 Force two-norm initial, final = 0.206839 7.84375e-11 Force max component initial, final = 0.165793 6.53626e-11 Final line search alpha, max atom move = 1 6.53626e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61638 | 0.61638 | 0.61638 | 0.0 | 85.84 Neigh | 0.018736 | 0.018736 | 0.018736 | 0.0 | 2.61 Comm | 0.019962 | 0.019962 | 0.019962 | 0.0 | 2.78 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.10 Other | | 0.06214 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487979 -384.80665 -384.80665 -64.058175 83.173769 -99.35492 -175.99337 -384.80665 0 1488000 -384.80705 -384.80705 -13.33223 -36.511668 -17.471212 13.986189 -384.80705 0 1488100 -384.80711 -384.80711 -1.9586779 -0.85824023 -4.0408111 -0.97698244 -384.80711 0 1488200 -384.80711 -384.80711 0.12712418 0.1098347 0.11205983 0.15947801 -384.80711 0 1488300 -384.80711 -384.80711 0.0036091445 -0.020900216 0.0037286647 0.027998985 -384.80711 0 1488400 -384.80711 -384.80711 -0.00076640877 -0.0037083839 0.00095328351 0.00045587405 -384.80711 0 1488486 -384.80711 -384.80711 -0.00013066806 -3.7999659e-05 -0.00038360153 2.9596999e-05 -384.80711 0 Loop time of 0.565423 on 1 procs for 507 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.806647153 -384.807105999 -384.807105999 Force two-norm initial, final = 0.269092 4.68364e-07 Force max component initial, final = 0.211705 4.61439e-07 Final line search alpha, max atom move = 1 4.61439e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4775 | 0.4775 | 0.4775 | 0.0 | 84.45 Neigh | 0.02189 | 0.02189 | 0.02189 | 0.0 | 3.87 Comm | 0.016156 | 0.016156 | 0.016156 | 0.0 | 2.86 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.10 Other | | 0.0492 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488486 -384.83037 -384.83037 -73.80118 105.03452 -128.35001 -198.08804 -384.83037 0 1488500 -384.83084 -384.83084 -1.0121577 -68.933812 18.990485 46.906854 -384.83084 0 1488600 -384.83096 -384.83096 10.658113 -0.56830287 25.523179 7.0194627 -384.83096 0 1488700 -384.83097 -384.83097 -0.38464481 -0.36382645 -0.41580153 -0.37430645 -384.83097 0 1488800 -384.83097 -384.83097 -0.19868182 -0.097413293 -0.24611814 -0.25251403 -384.83097 0 1488900 -384.83097 -384.83097 -0.033093907 0.078266941 0.029440538 -0.2069892 -384.83097 0 1489000 -384.83097 -384.83097 0.00016291332 -0.0031277819 0.0014444365 0.0021720854 -384.83097 0 1489059 -384.83097 -384.83097 -0.00033688012 -0.00041923059 0.00024979634 -0.00084120611 -384.83097 0 Loop time of 0.61064 on 1 procs for 573 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.830373252 -384.830968534 -384.830968534 Force two-norm initial, final = 0.317474 1.20092e-06 Force max component initial, final = 0.238261 1.01191e-06 Final line search alpha, max atom move = 1 1.01191e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51553 | 0.51553 | 0.51553 | 0.0 | 84.43 Neigh | 0.025627 | 0.025627 | 0.025627 | 0.0 | 4.20 Comm | 0.017555 | 0.017555 | 0.017555 | 0.0 | 2.87 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.09 Other | | 0.05122 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489059 -384.85372 -384.85372 -70.858565 125.99026 -144.46165 -194.10431 -384.85372 0 1489100 -384.85429 -384.85429 7.6801785 6.1824202 37.824281 -20.966166 -384.85429 0 1489200 -384.85432 -384.85432 1.0433528 -0.097854585 1.7151331 1.5127798 -384.85432 0 1489300 -384.85432 -384.85432 0.72330906 1.6011831 -0.23725876 0.80600279 -384.85432 0 1489400 -384.85432 -384.85432 0.059432586 0.047281826 0.10818479 0.022831147 -384.85432 0 1489500 -384.85432 -384.85432 0.0011079982 0.0007350958 0.0015053201 0.0010835787 -384.85432 0 1489576 -384.85432 -384.85432 -1.1397689e-07 -8.1761945e-08 -4.3780385e-08 -2.1638834e-07 -384.85432 0 Loop time of 0.751871 on 1 procs for 517 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.853722347 -384.854318844 -384.854318844 Force two-norm initial, final = 0.334387 3.7553e-10 Force max component initial, final = 0.233445 2.60274e-10 Final line search alpha, max atom move = 1 2.60274e-10 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58665 | 0.58665 | 0.58665 | 0.0 | 78.02 Neigh | 0.029415 | 0.029415 | 0.029415 | 0.0 | 3.91 Comm | 0.049994 | 0.049994 | 0.049994 | 0.0 | 6.65 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.08 Other | | 0.08511 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489576 -384.87331 -384.87331 -57.999388 141.71963 -154.37693 -161.34086 -384.87331 0 1489600 -384.87372 -384.87372 -2.5872095 -3.7162052 -3.5333319 -0.51209136 -384.87372 0 1489700 -384.87375 -384.87375 0.38088478 2.0042767 -0.3356005 -0.5260219 -384.87375 0 1489800 -384.87375 -384.87375 1.2001756 1.8625511 0.9296563 0.80831931 -384.87375 0 1489900 -384.87375 -384.87375 0.31052059 -0.19207848 0.52392427 0.59971598 -384.87375 0 1490000 -384.87376 -384.87376 -0.30716019 -0.13771594 0.016072178 -0.7998368 -384.87376 0 1490100 -384.87376 -384.87376 0.47900721 0.099704156 0.41017299 0.9271445 -384.87376 0 1490200 -384.87376 -384.87376 0.41252892 0.52541693 0.38962285 0.32254699 -384.87376 0 1490300 -384.87376 -384.87376 -0.26079564 -0.27668156 -0.6610283 0.15532294 -384.87376 0 1490400 -384.87376 -384.87376 -0.00041846278 0.00088814875 -0.0065060268 0.0043624897 -384.87376 0 1490500 -384.87376 -384.87376 0.003477638 0.001110932 0.0044195401 0.0049024418 -384.87376 0 1490600 -384.87376 -384.87376 3.2464862e-05 8.0103552e-05 1.0298301e-05 6.992735e-06 -384.87376 0 1490659 -384.87376 -384.87376 -1.3133505e-07 1.4900286e-06 -1.0574468e-06 -8.265869e-07 -384.87376 0 Loop time of 1.1948 on 1 procs for 1083 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 = -384.87330936 -384.873755432 -384.873755432 Force two-norm initial, final = 0.322725 1.59214e-08 Force max component initial, final = 0.194022 4.03898e-09 Final line search alpha, max atom move = 1 4.03898e-09 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0444 | 1.0444 | 1.0444 | 0.0 | 87.41 Neigh | 0.012393 | 0.012393 | 0.012393 | 0.0 | 1.04 Comm | 0.03151 | 0.03151 | 0.03151 | 0.0 | 2.64 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.02 Modify | 0.001174 | 0.001174 | 0.001174 | 0.0 | 0.10 Other | | 0.1051 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490659 -384.88537 -384.88537 -34.839251 149.8802 -155.66251 -98.735447 -384.88537 0 1490700 -384.88557 -384.88557 1.3494427 1.0553679 1.7017806 1.2911796 -384.88557 0 1490800 -384.88558 -384.88558 -0.35537204 -1.0967713 0.2206731 -0.19001791 -384.88558 0 1490900 -384.88558 -384.88558 -0.42427546 -0.96639463 -0.23036619 -0.076065553 -384.88558 0 1491000 -384.88558 -384.88558 -0.1324416 -0.25640216 -0.061244183 -0.079678458 -384.88558 0 1491100 -384.88558 -384.88558 -0.054154456 -0.051435183 -0.063317346 -0.047710838 -384.88558 0 1491200 -384.88558 -384.88558 -3.2159154e-06 -3.5405123e-05 0.00016017146 -0.00013441408 -384.88558 0 1491300 -384.88558 -384.88558 7.8865595e-07 -8.5043268e-06 2.6060297e-05 -1.5190002e-05 -384.88558 0 1491400 -384.88558 -384.88558 1.037547e-06 1.6099751e-06 5.5142951e-07 9.5123653e-07 -384.88558 0 1491455 -384.88558 -384.88558 1.8025355e-09 3.0589035e-09 3.5331991e-09 -1.1844961e-09 -384.88558 0 Loop time of 1.32026 on 1 procs for 796 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.885366235 -384.885576391 -384.885576391 Force two-norm initial, final = 0.287731 8.30267e-12 Force max component initial, final = 0.187178 4.24948e-12 Final line search alpha, max atom move = 1 4.24948e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1157 | 1.1157 | 1.1157 | 0.0 | 84.50 Neigh | 0.010773 | 0.010773 | 0.010773 | 0.0 | 0.82 Comm | 0.024784 | 0.024784 | 0.024784 | 0.0 | 1.88 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.07 Other | | 0.1679 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1491455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491455 -384.88611 -384.88611 -1.5154188 150.24538 -150.62034 -4.1713016 -384.88611 0 1491500 -384.88618 -384.88618 0.36084709 0.29774948 0.42257284 0.36221897 -384.88618 0 1491600 -384.88618 -384.88618 -0.095451174 -0.1032934 -0.096834602 -0.086225524 -384.88618 0 1491700 -384.88618 -384.88618 -0.01455077 -0.046899456 -0.01286046 0.016107605 -384.88618 0 1491723 -384.88618 -384.88618 -0.00024701834 0.00063900166 0.0066249197 -0.0080049764 -384.88618 0 Loop time of 0.293423 on 1 procs for 268 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 = -384.886114058 -384.886182358 -384.886182358 Force two-norm initial, final = 0.25608 1.35985e-05 Force max component initial, final = 0.181107 9.62525e-06 Final line search alpha, max atom move = 1 9.62525e-06 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25924 | 0.25924 | 0.25924 | 0.0 | 88.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077698 | 0.0077698 | 0.0077698 | 0.0 | 2.65 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.10 Other | | 0.02605 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19442 ave 19442 max 19442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19442 Ave neighs/atom = 167.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491723 -384.87196 -384.87196 42.779504 139.61112 -131.72818 120.45557 -384.87196 0 1491800 -384.87223 -384.87223 5.6428627 0.54487857 11.404438 4.9792717 -384.87223 0 1491900 -384.87223 -384.87223 1.3152346 2.2761215 1.7308986 -0.061316202 -384.87223 0 1492000 -384.87223 -384.87223 0.17069331 0.28388326 0.14967066 0.07852602 -384.87223 0 1492100 -384.87223 -384.87223 0.048459804 0.056409411 0.046334627 0.042635373 -384.87223 0 1492200 -384.87223 -384.87223 0.0010999954 0.012196769 -0.0076461245 -0.0012506578 -384.87223 0 1492300 -384.87223 -384.87223 7.7832618e-05 0.00018631037 -0.00033468533 0.00038187281 -384.87223 0 1492400 -384.87223 -384.87223 1.3046757e-05 1.2099955e-05 1.2258253e-05 1.4782063e-05 -384.87223 0 1492500 -384.87223 -384.87223 -3.5795406e-08 -3.4969287e-08 -3.4147493e-08 -3.8269437e-08 -384.87223 0 1492505 -384.87223 -384.87223 1.6243062e-09 -1.1530377e-09 3.2128384e-09 2.8131178e-09 -384.87223 0 Loop time of 0.92895 on 1 procs for 782 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 = -384.871957297 -384.872232413 -384.872232413 Force two-norm initial, final = 0.275896 8.86267e-12 Force max component initial, final = 0.167869 3.86445e-12 Final line search alpha, max atom move = 1 3.86445e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79368 | 0.79368 | 0.79368 | 0.0 | 85.44 Neigh | 0.027674 | 0.027674 | 0.027674 | 0.0 | 2.98 Comm | 0.025937 | 0.025937 | 0.025937 | 0.0 | 2.79 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.09 Other | | 0.0806 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492505 -384.84076 -384.84076 95.582858 125.01638 -102.38965 264.12184 -384.84076 0 1492600 -384.84178 -384.84178 18.322872 9.6187299 28.746978 16.602907 -384.84178 0 1492700 -384.84179 -384.84179 -0.21570277 -2.0823215 0.34276706 1.0924462 -384.84179 0 1492800 -384.84179 -384.84179 -0.17065214 -0.42304617 0.19523446 -0.28414471 -384.84179 0 1492900 -384.84179 -384.84179 -0.014893191 -0.0097297483 -0.0215391 -0.013410724 -384.84179 0 1493000 -384.84179 -384.84179 -0.022554497 -0.025645894 -0.026865976 -0.015151621 -384.84179 0 1493100 -384.84179 -384.84179 -0.0004635376 -0.00074608187 -0.00045448312 -0.00019004781 -384.84179 0 1493200 -384.84179 -384.84179 -0.00036313691 -0.00042415022 0.0013373032 -0.0020025637 -384.84179 0 1493300 -384.84179 -384.84179 -1.8472981e-08 -1.8197339e-07 3.953599e-08 8.7018452e-08 -384.84179 0 1493394 -384.84179 -384.84179 1.0051883e-09 3.1600525e-09 1.5766023e-09 -1.7210899e-09 -384.84179 0 Loop time of 0.983943 on 1 procs for 889 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.840762492 -384.841790431 -384.841790431 Force two-norm initial, final = 0.382993 5.25378e-12 Force max component initial, final = 0.317598 3.79996e-12 Final line search alpha, max atom move = 1 3.79996e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84823 | 0.84823 | 0.84823 | 0.0 | 86.21 Neigh | 0.021493 | 0.021493 | 0.021493 | 0.0 | 2.18 Comm | 0.027374 | 0.027374 | 0.027374 | 0.0 | 2.78 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.10 Other | | 0.0857 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 43 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493394 -384.7947 -384.7947 143.77101 98.628139 -69.967556 402.65244 -384.7947 0 1493400 -384.79635 -384.79635 -18.813964 -56.243032 9.4743831 -9.6732417 -384.79635 0 1493500 -384.79692 -384.79692 14.066844 -30.205249 52.546029 19.859751 -384.79692 0 1493600 -384.79693 -384.79693 -2.0319144 -0.92126949 -2.0905776 -3.083896 -384.79693 0 1493700 -384.79693 -384.79693 0.012979014 -0.10836224 -0.43474459 0.58204388 -384.79693 0 1493800 -384.79693 -384.79693 0.17185322 0.11133688 0.26898891 0.13523388 -384.79693 0 1493900 -384.79693 -384.79693 0.0080002377 -0.00071816577 0.013970208 0.010748671 -384.79693 0 1494000 -384.79693 -384.79693 0.0009804357 -0.00011358222 0.0039243669 -0.0008694776 -384.79693 0 1494100 -384.79693 -384.79693 0.00046391571 0.00045741158 0.00046757032 0.00046676522 -384.79693 0 1494200 -384.79693 -384.79693 -7.898136e-07 -1.4512987e-06 6.8243887e-08 -9.8638593e-07 -384.79693 0 1494258 -384.79693 -384.79693 -1.2402325e-08 -3.2380762e-08 3.802833e-09 -8.6290452e-09 -384.79693 0 Loop time of 0.952869 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.794702859 -384.796928238 -384.796928238 Force two-norm initial, final = 0.523097 4.27397e-11 Force max component initial, final = 0.484238 3.89503e-11 Final line search alpha, max atom move = 1 3.89503e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81829 | 0.81829 | 0.81829 | 0.0 | 85.88 Neigh | 0.024234 | 0.024234 | 0.024234 | 0.0 | 2.54 Comm | 0.026674 | 0.026674 | 0.026674 | 0.0 | 2.80 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.10 Other | | 0.08257 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 53 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494258 -384.73809 -384.73809 181.33021 65.317357 -37.3986 516.07187 -384.73809 0 1494300 -384.74142 -384.74142 -4.3775686 10.245273 -21.695788 -1.6821912 -384.74142 0 1494400 -384.7416 -384.7416 -2.7068295 0.36869744 -1.9953257 -6.4938603 -384.7416 0 1494500 -384.7416 -384.7416 0.12978036 0.39982432 0.10595424 -0.11643747 -384.7416 0 1494600 -384.7416 -384.7416 0.12611212 0.21396446 -0.21764129 0.38201318 -384.7416 0 1494700 -384.7416 -384.7416 -0.010306844 -0.033777138 0.0038970491 -0.0010404437 -384.7416 0 1494800 -384.7416 -384.7416 1.1247937e-06 -3.9908422e-07 -1.0949667e-05 1.4723132e-05 -384.7416 0 1494900 -384.7416 -384.7416 3.1030085e-07 -3.5627642e-07 8.1767436e-07 4.6950461e-07 -384.7416 0 1494938 -384.7416 -384.7416 5.246758e-07 5.481263e-07 5.2772377e-07 4.9817732e-07 -384.7416 0 Loop time of 0.771194 on 1 procs for 680 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.738085802 -384.741598117 -384.741598117 Force two-norm initial, final = 0.64988 1.09549e-09 Force max component initial, final = 0.620761 6.59573e-10 Final line search alpha, max atom move = 1 6.59573e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65569 | 0.65569 | 0.65569 | 0.0 | 85.02 Neigh | 0.026374 | 0.026374 | 0.026374 | 0.0 | 3.42 Comm | 0.022145 | 0.022145 | 0.022145 | 0.0 | 2.87 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.10 Other | | 0.06606 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494938 -384.6752 -384.6752 208.28134 39.058631 -8.8050318 594.59041 -384.6752 0 1495000 -384.67958 -384.67958 -2.2554654 13.98531 -6.5306901 -14.221016 -384.67958 0 1495100 -384.67971 -384.67971 0.82268553 1.3232022 -1.4007434 2.5455977 -384.67971 0 1495200 -384.67971 -384.67971 -0.05512544 -0.016696909 -0.53137455 0.38269514 -384.67971 0 1495300 -384.67971 -384.67971 -0.18077897 -0.26457778 -0.12849092 -0.14926823 -384.67971 0 1495400 -384.67971 -384.67971 0.0017173817 -0.022047954 0.011324936 0.015875163 -384.67971 0 1495500 -384.67971 -384.67971 -0.00094873681 -0.00054426886 -0.0011406056 -0.001161336 -384.67971 0 1495600 -384.67971 -384.67971 -1.3404058e-06 1.6465851e-05 -2.8757499e-05 8.2704306e-06 -384.67971 0 1495700 -384.67971 -384.67971 -1.0264733e-08 5.6547005e-08 -3.0499128e-09 -8.4291292e-08 -384.67971 0 1495714 -384.67971 -384.67971 3.7419558e-08 2.6433857e-08 4.7431375e-08 3.8393441e-08 -384.67971 0 Loop time of 0.874701 on 1 procs for 776 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.67519855 -384.679713444 -384.679713444 Force two-norm initial, final = 0.742496 8.01027e-11 Force max component initial, final = 0.715392 5.70893e-11 Final line search alpha, max atom move = 1 5.70893e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73796 | 0.73796 | 0.73796 | 0.0 | 84.37 Neigh | 0.036458 | 0.036458 | 0.036458 | 0.0 | 4.17 Comm | 0.025071 | 0.025071 | 0.025071 | 0.0 | 2.87 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.09 Other | | 0.07424 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495714 -384.61085 -384.61085 220.52213 15.347553 13.396517 632.82231 -384.61085 0 1495800 -384.61578 -384.61578 2.5430233 2.7744064 2.7714739 2.0831898 -384.61578 0 1495900 -384.61584 -384.61584 -0.64553124 -0.46241026 -0.47679199 -0.99739147 -384.61584 0 1496000 -384.61584 -384.61584 -0.87139093 -1.0886084 -0.95363132 -0.57193311 -384.61584 0 1496100 -384.61584 -384.61584 0.34512591 0.4708816 0.10718637 0.45730976 -384.61584 0 1496200 -384.61584 -384.61584 -0.0006646572 0.0099201169 0.0073596704 -0.019273759 -384.61584 0 1496300 -384.61584 -384.61584 -1.9398354e-05 -0.00012624489 -3.9314866e-05 0.0001073647 -384.61584 0 1496400 -384.61584 -384.61584 -6.935574e-06 -2.8747e-05 2.409001e-06 5.5312767e-06 -384.61584 0 1496433 -384.61584 -384.61584 -6.2930726e-07 4.4808394e-07 7.5490956e-07 -3.0909153e-06 -384.61584 0 Loop time of 0.852852 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 = -384.61085449 -384.615839078 -384.615839078 Force two-norm initial, final = 0.788401 3.99351e-09 Force max component initial, final = 0.761627 3.71914e-09 Final line search alpha, max atom move = 1 3.71914e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70685 | 0.70685 | 0.70685 | 0.0 | 82.88 Neigh | 0.04674 | 0.04674 | 0.04674 | 0.0 | 5.48 Comm | 0.025042 | 0.025042 | 0.025042 | 0.0 | 2.94 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.10 Other | | 0.07325 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496433 -384.5487 -384.5487 220.05591 -2.3607655 28.551738 633.97677 -384.5487 0 1496500 -384.55344 -384.55344 -3.2018756 3.0593185 -2.68915 -9.9757955 -384.55344 0 1496600 -384.5536 -384.5536 0.013076886 0.081862061 -0.0042003011 -0.038431101 -384.5536 0 1496700 -384.5536 -384.5536 -1.0190023 -2.1493316 0.30309993 -1.2107753 -384.5536 0 1496800 -384.5536 -384.5536 -0.28781194 -1.8946203 0.13469866 0.89648577 -384.5536 0 1496900 -384.5536 -384.5536 0.0057303089 0.0055511429 0.024128091 -0.012488308 -384.5536 0 1497000 -384.5536 -384.5536 0.00074360027 0.00071569843 0.00038829513 0.0011268073 -384.5536 0 1497100 -384.5536 -384.5536 2.4781559e-05 1.9461547e-05 3.4428979e-05 2.0454151e-05 -384.5536 0 1497200 -384.5536 -384.5536 -3.0071256e-08 1.2978678e-07 -2.0191212e-07 -1.808843e-08 -384.5536 0 1497222 -384.5536 -384.5536 6.115081e-09 1.0208913e-08 3.317448e-09 4.8188816e-09 -384.5536 0 Loop time of 0.943703 on 1 procs for 789 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 = -384.54869656 -384.553604737 -384.553604737 Force two-norm initial, final = 0.789685 1.46321e-11 Force max component initial, final = 0.763279 1.22982e-11 Final line search alpha, max atom move = 1 1.22982e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77304 | 0.77304 | 0.77304 | 0.0 | 81.92 Neigh | 0.064927 | 0.064927 | 0.064927 | 0.0 | 6.88 Comm | 0.026263 | 0.026263 | 0.026263 | 0.0 | 2.78 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.09 Other | | 0.07843 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497222 -384.49122 -384.49122 209.44949 -13.908838 37.257802 604.99952 -384.49122 0 1497300 -384.4956 -384.4956 26.525981 9.8867355 42.888194 26.803012 -384.4956 0 1497400 -384.49564 -384.49564 -3.4266406 -3.0644908 -4.6049104 -2.6105205 -384.49564 0 1497500 -384.49564 -384.49564 0.081365768 0.055707954 0.058212778 0.13017657 -384.49564 0 1497600 -384.49564 -384.49564 0.003006299 0.018622377 -0.010225413 0.00062193256 -384.49564 0 1497700 -384.49564 -384.49564 -8.9428656e-07 9.9410637e-06 1.4972888e-05 -2.7596811e-05 -384.49564 0 1497800 -384.49564 -384.49564 2.7767638e-08 2.1966594e-08 5.2464618e-08 8.8717017e-09 -384.49564 0 1497803 -384.49564 -384.49564 5.5409904e-09 6.2342547e-09 4.6841133e-09 5.7046032e-09 -384.49564 0 Loop time of 0.646178 on 1 procs for 581 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.491223122 -384.495636553 -384.495636553 Force two-norm initial, final = 0.753938 1.32389e-11 Force max component initial, final = 0.728654 7.51267e-12 Final line search alpha, max atom move = 1 7.51267e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53981 | 0.53981 | 0.53981 | 0.0 | 83.54 Neigh | 0.032479 | 0.032479 | 0.032479 | 0.0 | 5.03 Comm | 0.01883 | 0.01883 | 0.01883 | 0.0 | 2.91 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.09 Other | | 0.05435 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497803 -384.43996 -384.43996 191.49353 -20.082491 40.681437 553.88165 -384.43996 0 1497900 -384.4436 -384.4436 1.7779847 2.861442 1.7372983 0.73521381 -384.4436 0 1498000 -384.44363 -384.44363 -0.12992493 -0.45435543 -1.4504566 1.5150372 -384.44363 0 1498100 -384.44363 -384.44363 1.0222048 0.68617933 1.5691838 0.81125118 -384.44363 0 1498200 -384.44363 -384.44363 -0.25836978 -0.70250886 -0.051200573 -0.021399901 -384.44363 0 1498300 -384.44363 -384.44363 -0.33209254 -0.26200876 -0.50838228 -0.22588657 -384.44363 0 1498400 -384.44363 -384.44363 -0.15619992 -0.22773498 -0.043356286 -0.19750848 -384.44363 0 1498500 -384.44363 -384.44363 -0.0044140001 -0.0027494947 -0.0026961377 -0.0077963678 -384.44363 0 1498512 -384.44363 -384.44363 -0.011373481 -0.0068209815 -0.0073333609 -0.019966099 -384.44363 0 Loop time of 0.843989 on 1 procs for 709 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 = -384.439955019 -384.44362888 -384.44362888 Force two-norm initial, final = 0.690644 2.78791e-05 Force max component initial, final = 0.667327 2.40521e-05 Final line search alpha, max atom move = 1 2.40521e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69097 | 0.69097 | 0.69097 | 0.0 | 81.87 Neigh | 0.045244 | 0.045244 | 0.045244 | 0.0 | 5.36 Comm | 0.024171 | 0.024171 | 0.024171 | 0.0 | 2.86 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.09 Other | | 0.08267 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498512 -384.39606 -384.39606 167.17331 -25.103457 39.411013 487.21236 -384.39606 0 1498600 -384.3987 -384.3987 -3.1767647 -7.3778514 3.7229305 -5.8753731 -384.3987 0 1498700 -384.39873 -384.39873 1.2013261 0.85278934 0.97346013 1.7777288 -384.39873 0 1498800 -384.39873 -384.39873 0.23954092 0.15868236 -0.23238771 0.79232809 -384.39873 0 1498900 -384.39873 -384.39873 0.066339509 0.18418897 -0.1665893 0.18141886 -384.39873 0 1499000 -384.39873 -384.39873 0.18865249 0.1896521 0.1860497 0.19025568 -384.39873 0 1499100 -384.39873 -384.39873 0.009395928 0.02819959 0.051375405 -0.051387211 -384.39873 0 1499200 -384.39873 -384.39873 0.010594755 0.03958096 -0.076137905 0.06834121 -384.39873 0 1499300 -384.39873 -384.39873 -3.6099155e-05 -0.00070177323 0.00084309143 -0.00024961566 -384.39873 0 1499400 -384.39873 -384.39873 7.168669e-08 -2.3919426e-07 2.7522597e-07 1.7902836e-07 -384.39873 0 1499484 -384.39873 -384.39873 -1.0667771e-09 -1.3714143e-09 -1.7428988e-09 -8.6018254e-11 -384.39873 0 Loop time of 1.29756 on 1 procs for 972 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.396064492 -384.398733718 -384.398733718 Force two-norm initial, final = 0.607945 6.10319e-12 Force max component initial, final = 0.587204 2.10118e-12 Final line search alpha, max atom move = 1 2.10118e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1183 | 1.1183 | 1.1183 | 0.0 | 86.18 Neigh | 0.043816 | 0.043816 | 0.043816 | 0.0 | 3.38 Comm | 0.031282 | 0.031282 | 0.031282 | 0.0 | 2.41 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.08 Other | | 0.103 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499484 -384.35924 -384.35924 141.81596 -22.945962 36.164182 412.22967 -384.35924 0 1499500 -384.36092 -384.36092 -21.382372 7.8177068 -29.833642 -42.131181 -384.36092 0 1499600 -384.36127 -384.36127 -6.1442853 -9.6677568 1.9453561 -10.710455 -384.36127 0 1499700 -384.36128 -384.36128 -0.013512335 -0.019616978 -0.012279484 -0.0086405421 -384.36128 0 1499800 -384.36128 -384.36128 0.075252289 0.10613864 0.018190539 0.10142769 -384.36128 0 1499900 -384.36128 -384.36128 -0.00023329149 -0.00029347845 -0.00026039306 -0.00014600298 -384.36128 0 1499994 -384.36128 -384.36128 -5.571031e-09 5.4796634e-08 -4.9262576e-08 -2.2247151e-08 -384.36128 0 Loop time of 0.579187 on 1 procs for 510 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.359243035 -384.361278582 -384.361278582 Force two-norm initial, final = 0.514579 3.83187e-10 Force max component initial, final = 0.496987 8.78919e-11 Final line search alpha, max atom move = 1 8.78919e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48172 | 0.48172 | 0.48172 | 0.0 | 83.17 Neigh | 0.030721 | 0.030721 | 0.030721 | 0.0 | 5.30 Comm | 0.017066 | 0.017066 | 0.017066 | 0.0 | 2.95 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.09 Other | | 0.04904 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499994 -384.33024 -384.33024 113.47643 -21.316234 30.134291 331.61124 -384.33024 0 1499995 -384.33024 -384.33024 113.47643 -21.316234 30.134291 331.61124 -384.33024 0 Loop time of 0.02354 on 1 procs for 1 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.33023868 -384.33023868 -384.33023868 Force two-norm initial, final = 0.414137 0.414137 Force max component initial, final = 0.399902 0.399902 Final line search alpha, max atom move = 4.76955e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020082 | 0.020082 | 0.020082 | 0.0 | 85.31 Neigh | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 3.30 Comm | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.09 Other | | 0.001981 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1499995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499995 -384.30529 -384.30529 204.11385 -39.906773 54.679015 597.56931 -384.30529 0 1500000 -384.30735 -384.30735 107.85053 -136.21046 -407.3032 867.06524 -384.30735 0 1500100 -384.3094 -384.3094 10.072994 13.968588 6.2477576 10.002635 -384.3094 0 1500200 -384.30945 -384.30945 -0.070511057 -0.58143551 -0.22966848 0.59957082 -384.30945 0 1500300 -384.30945 -384.30945 0.12000559 0.27168158 0.25631494 -0.16797976 -384.30945 0 1500400 -384.30945 -384.30945 -0.18949647 -0.27150003 -0.12235314 -0.17463623 -384.30945 0 1500500 -384.30945 -384.30945 0.0053115824 0.0061097719 -0.0041269869 0.013951962 -384.30945 0 1500600 -384.30945 -384.30945 -0.00055372231 0.0023509418 -0.004155462 0.00014335321 -384.30945 0 1500700 -384.30945 -384.30945 -3.6881333e-06 3.0466482e-05 1.9851894e-05 -6.1382776e-05 -384.30945 0 1500800 -384.30945 -384.30945 -3.0899861e-07 -5.1659078e-07 -1.4151819e-07 -2.6888686e-07 -384.30945 0 1500890 -384.30945 -384.30945 9.4744791e-10 3.3045202e-10 1.3492121e-09 1.1626796e-09 -384.30945 0 Loop time of 1.24494 on 1 procs for 895 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.305287072 -384.309449594 -384.309449594 Force two-norm initial, final = 0.746618 2.47485e-12 Force max component initial, final = 0.72063 1.62764e-12 Final line search alpha, max atom move = 1 1.62764e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0506 | 1.0506 | 1.0506 | 0.0 | 84.39 Neigh | 0.046233 | 0.046233 | 0.046233 | 0.0 | 3.71 Comm | 0.056911 | 0.056911 | 0.056911 | 0.0 | 4.57 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.08 Other | | 0.08997 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19546 ave 19546 max 19546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19546 Ave neighs/atom = 168.5 Neighbor list builds = 91 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500890 -384.29449 -384.29449 56.180066 -11.089435 15.757138 163.8725 -384.29449 0 1500900 -384.29473 -384.29473 18.556858 -17.48882 39.621281 33.538114 -384.29473 0 1500948 -384.29482 -384.29482 -1.6254554 -2.1107194 -4.3020343 1.5363876 -384.29482 0 Loop time of 0.097656 on 1 procs for 58 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.294493214 -384.294819751 -384.294819751 Force two-norm initial, final = 0.20489 0.00632304 Force max component initial, final = 0.197698 0.00519055 Final line search alpha, max atom move = 0.000244141 1.26722e-06 Iterations, force evaluations = 58 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068852 | 0.068852 | 0.068852 | 0.0 | 70.50 Neigh | 0.018272 | 0.018272 | 0.018272 | 0.0 | 18.71 Comm | 0.0035288 | 0.0035288 | 0.0035288 | 0.0 | 3.61 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.08 Other | | 0.00691 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500948 -384.28684 -384.28684 28.715276 -5.4786759 4.2035731 87.420932 -384.28684 0 1501000 -384.28694 -384.28694 -0.99786637 -1.4109176 -1.7952382 0.21255669 -384.28694 0 1501100 -384.28696 -384.28696 0.70222817 -2.4190268 4.4862662 0.039445029 -384.28696 0 1501200 -384.28696 -384.28696 0.041590436 -0.038616492 0.10565184 0.057735963 -384.28696 0 1501300 -384.28696 -384.28696 0.0022371371 -0.010658038 0.0083504267 0.009019023 -384.28696 0 1501352 -384.28696 -384.28696 0.018453732 0.026537249 0.024762552 0.0040613958 -384.28696 0 Loop time of 0.454194 on 1 procs for 404 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 = -384.286839973 -384.286961878 -384.286961878 Force two-norm initial, final = 0.108778 4.41505e-05 Force max component initial, final = 0.105478 3.20211e-05 Final line search alpha, max atom move = 1 3.20211e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38169 | 0.38169 | 0.38169 | 0.0 | 84.04 Neigh | 0.019648 | 0.019648 | 0.019648 | 0.0 | 4.33 Comm | 0.013231 | 0.013231 | 0.013231 | 0.0 | 2.91 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.09 Other | | 0.03912 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1501352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501352 -384.28646 -384.28646 1.9842807 2.3860585 -0.39424933 3.961033 -384.28646 0 1501400 -384.28647 -384.28647 0.044672552 0.16098431 -0.01062271 -0.016343948 -384.28647 0 1501500 -384.28647 -384.28647 -0.092721143 -0.13379311 0.67606291 -0.82043323 -384.28647 0 1501600 -384.28647 -384.28647 -0.1148532 -0.22261796 0.027880771 -0.1498224 -384.28647 0 1501700 -384.28647 -384.28647 0.04074236 -0.10189272 0.10801738 0.11610242 -384.28647 0 1501754 -384.28647 -384.28647 0.0006019329 0.0075337356 0.0056000695 -0.011328006 -384.28647 0 Loop time of 0.418426 on 1 procs for 402 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 = -384.286464218 -384.286471688 -384.286471688 Force two-norm initial, final = 0.00886216 3.26513e-05 Force max component initial, final = 0.00477949 1.36687e-05 Final line search alpha, max atom move = 1 1.36687e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36757 | 0.36757 | 0.36757 | 0.0 | 87.85 Neigh | 0.001945 | 0.001945 | 0.001945 | 0.0 | 0.46 Comm | 0.011249 | 0.011249 | 0.011249 | 0.0 | 2.69 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.10 Other | | 0.03716 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501754 -384.29368 -384.29368 -27.516908 4.6241924 -8.0374408 -79.137475 -384.29368 0 1501800 -384.2941 -384.2941 3.7841837 3.1898734 4.1618193 4.0008585 -384.2941 0 1501900 -384.29411 -384.29411 -0.048060216 -0.019323285 -0.027179751 -0.097677611 -384.29411 0 1502000 -384.29411 -384.29411 0.29181148 0.12888175 0.62222165 0.12433105 -384.29411 0 1502100 -384.29411 -384.29411 0.20679164 0.25292763 0.16144943 0.20599786 -384.29411 0 1502200 -384.29411 -384.29411 -0.0005718141 -0.013158198 0.0025186213 0.0089241345 -384.29411 0 1502300 -384.29411 -384.29411 -0.00088990204 -0.00051416493 -0.00090625311 -0.0012492881 -384.29411 0 1502400 -384.29411 -384.29411 1.3759352e-05 3.6030891e-05 7.7995286e-07 4.4672138e-06 -384.29411 0 1502500 -384.29411 -384.29411 -4.9750104e-08 -4.4940437e-07 4.4846145e-07 -1.4830739e-07 -384.29411 0 1502574 -384.29411 -384.29411 -1.2838463e-09 -2.2499811e-09 -1.9098948e-09 3.0833686e-10 -384.29411 0 Loop time of 0.926734 on 1 procs for 820 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 = -384.293680115 -384.294107492 -384.294107492 Force two-norm initial, final = 0.0990214 3.76593e-12 Force max component initial, final = 0.0954898 2.71468e-12 Final line search alpha, max atom move = 1 2.71468e-12 Iterations, force evaluations = 820 1665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81023 | 0.81023 | 0.81023 | 0.0 | 87.43 Neigh | 0.0083745 | 0.0083745 | 0.0083745 | 0.0 | 0.90 Comm | 0.025104 | 0.025104 | 0.025104 | 0.0 | 2.71 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.10 Other | | 0.08194 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1502574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502574 -384.30819 -384.30819 -53.518487 10.599132 -15.794986 -155.35961 -384.30819 0 1502600 -384.30847 -384.30847 27.611696 14.977937 50.164385 17.692766 -384.30847 0 1502700 -384.30851 -384.30851 -1.6483305 -3.3116586 -1.4388785 -0.19445437 -384.30851 0 1502800 -384.30851 -384.30851 0.17337701 0.19729563 0.14628768 0.17654772 -384.30851 0 1502900 -384.30851 -384.30851 0.0064208981 0.012732199 0.001431005 0.00509949 -384.30851 0 1503000 -384.30851 -384.30851 0.0024678969 0.016425072 -0.00055126916 -0.0084701116 -384.30851 0 1503100 -384.30851 -384.30851 -6.6904609e-06 -7.6520891e-06 -8.0505344e-06 -4.3687592e-06 -384.30851 0 1503200 -384.30851 -384.30851 -1.7100648e-08 3.5619892e-08 -5.4097159e-08 -3.2824677e-08 -384.30851 0 1503300 -384.30851 -384.30851 -9.9678635e-09 -4.86966e-09 -2.8147608e-08 3.1136776e-09 -384.30851 0 1503400 -384.30851 -384.30851 -2.5513092e-09 -3.5256284e-09 -1.9633557e-09 -2.1649436e-09 -384.30851 0 1503441 -384.30851 -384.30851 6.1903108e-10 -2.3347782e-10 2.0564908e-09 3.4080222e-11 -384.30851 0 Loop time of 0.924547 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.308187275 -384.308506678 -384.308506678 Force two-norm initial, final = 0.194324 3.3606e-12 Force max component initial, final = 0.187451 2.48103e-12 Final line search alpha, max atom move = 1 2.48103e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79437 | 0.79437 | 0.79437 | 0.0 | 85.92 Neigh | 0.020436 | 0.020436 | 0.020436 | 0.0 | 2.21 Comm | 0.02652 | 0.02652 | 0.02652 | 0.0 | 2.87 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.11 Other | | 0.08203 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503441 -384.32982 -384.32982 -80.564326 14.110738 -22.651631 -233.15209 -384.32982 0 1503500 -384.33051 -384.33051 -1.4842713 1.0705574 -7.761748 2.2383768 -384.33051 0 1503600 -384.33053 -384.33053 -1.2622743 -2.0542277 0.4920279 -2.2246231 -384.33053 0 1503700 -384.33053 -384.33053 -0.034697457 -0.022182064 -0.019052775 -0.062857531 -384.33053 0 1503800 -384.33053 -384.33053 0.098055299 0.18157926 -0.024934975 0.13752161 -384.33053 0 1503900 -384.33053 -384.33053 0.00013346067 -0.00087049703 -0.0022519319 0.0035228109 -384.33053 0 1504000 -384.33053 -384.33053 -9.5416509e-05 -0.00018059948 -0.00013536715 2.9717102e-05 -384.33053 0 1504100 -384.33053 -384.33053 -1.4858856e-07 9.9897579e-07 -1.0931784e-06 -3.5156309e-07 -384.33053 0 1504162 -384.33053 -384.33053 -2.2868662e-09 9.2491582e-12 -1.5753543e-09 -5.2944935e-09 -384.33053 0 Loop time of 0.749206 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 = -384.329821847 -384.330533268 -384.330533268 Force two-norm initial, final = 0.291158 2.36279e-11 Force max component initial, final = 0.28128 6.38767e-12 Final line search alpha, max atom move = 1 6.38767e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64324 | 0.64324 | 0.64324 | 0.0 | 85.86 Neigh | 0.01701 | 0.01701 | 0.01701 | 0.0 | 2.27 Comm | 0.021305 | 0.021305 | 0.021305 | 0.0 | 2.84 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.10 Other | | 0.06676 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504162 -384.35889 -384.35889 -106.07965 16.829732 -29.050634 -306.01806 -384.35889 0 1504200 -384.36005 -384.36005 3.4991336 -2.3653708 2.300319 10.562453 -384.36005 0 1504300 -384.36013 -384.36013 -0.38766102 -5.2887191 2.8683938 1.2573423 -384.36013 0 1504400 -384.36013 -384.36013 -0.3645012 -0.077636004 -0.11863447 -0.89723312 -384.36013 0 1504500 -384.36013 -384.36013 0.094452266 -0.0019011411 -0.018367806 0.30362575 -384.36013 0 1504600 -384.36013 -384.36013 0.0013989436 0.00081908691 0.0024662172 0.00091152659 -384.36013 0 1504700 -384.36013 -384.36013 2.4086495e-06 -1.6760029e-07 -7.117453e-06 1.4511002e-05 -384.36013 0 1504800 -384.36013 -384.36013 3.9546182e-07 2.9611669e-07 3.7462165e-07 5.1564713e-07 -384.36013 0 1504898 -384.36013 -384.36013 1.8979738e-08 6.3024093e-09 9.028196e-09 4.1608609e-08 -384.36013 0 Loop time of 0.776071 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.358889452 -384.360130769 -384.360130769 Force two-norm initial, final = 0.38201 5.36532e-11 Force max component initial, final = 0.369123 5.0192e-11 Final line search alpha, max atom move = 1 5.0192e-11 Iterations, force evaluations = 736 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66057 | 0.66057 | 0.66057 | 0.0 | 85.12 Neigh | 0.024484 | 0.024484 | 0.024484 | 0.0 | 3.15 Comm | 0.022398 | 0.022398 | 0.022398 | 0.0 | 2.89 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.10 Other | | 0.0677 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504898 -384.39574 -384.39574 -131.49981 18.620231 -36.061712 -377.05796 -384.39574 0 1504900 -384.39586 -384.39586 -33.384665 -47.00056 -52.741129 -0.41230496 -384.39586 0 1504914 -384.39766 -384.39766 5.1599353 -38.304225 24.483972 29.300059 -384.39766 0 Loop time of 0.0425329 on 1 procs for 16 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.395739347 -384.397655194 -384.397655194 Force two-norm initial, final = 0.470574 0.0683072 Force max component initial, final = 0.454711 0.0461709 Final line search alpha, max atom move = 1.5169e-06 7.00364e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033316 | 0.033316 | 0.033316 | 0.0 | 78.33 Neigh | 0.0042346 | 0.0042346 | 0.0042346 | 0.0 | 9.96 Comm | 0.0013316 | 0.0013316 | 0.0013316 | 0.0 | 3.13 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.05 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.09 Other | | 0.003594 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1504914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504914 -384.43889 -384.43889 -145.1981 -20.933279 -12.801978 -401.85904 -384.43889 0 1505000 -384.44248 -384.44248 -10.455911 -12.686086 15.096427 -33.778074 -384.44248 0 1505100 -384.4426 -384.4426 -2.8889205 -1.6828537 -3.213029 -3.7708788 -384.4426 0 1505200 -384.4426 -384.4426 0.00055819002 0.89882972 -2.1232757 1.2261206 -384.4426 0 1505300 -384.4426 -384.4426 0.12081983 0.10673709 0.12631162 0.12941078 -384.4426 0 1505388 -384.4426 -384.4426 -0.0075290799 -0.0057063603 -0.0091479608 -0.0077329187 -384.4426 0 Loop time of 0.540262 on 1 procs for 474 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.438886182 -384.442601334 -384.442601334 Force two-norm initial, final = 0.50191 1.60164e-05 Force max component initial, final = 0.484491 1.10255e-05 Final line search alpha, max atom move = 1 1.10255e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43548 | 0.43548 | 0.43548 | 0.0 | 80.61 Neigh | 0.04159 | 0.04159 | 0.04159 | 0.0 | 7.70 Comm | 0.01683 | 0.01683 | 0.01683 | 0.0 | 3.12 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.09 Other | | 0.04577 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505388 -384.49097 -384.49097 -172.10111 14.295518 -38.47609 -492.12276 -384.49097 0 1505400 -384.49351 -384.49351 110.16712 -107.48315 359.26898 78.715532 -384.49351 0 1505500 -384.49428 -384.49428 2.6896885 1.6914931 10.816687 -4.4391147 -384.49428 0 1505600 -384.49433 -384.49433 0.24772311 0.2940312 0.76746095 -0.31832282 -384.49433 0 1505700 -384.49433 -384.49433 0.38199922 -0.024088888 0.9825216 0.18756495 -384.49433 0 1505800 -384.49433 -384.49433 -0.13068758 -0.33304491 0.66256232 -0.72158015 -384.49433 0 1505900 -384.49433 -384.49433 -0.0078399784 -0.005617645 -0.0048244319 -0.013077858 -384.49433 0 1506000 -384.49433 -384.49433 0.00054340284 -0.0016612021 0.005405095 -0.0021136844 -384.49433 0 1506087 -384.49433 -384.49433 8.174878e-05 8.717792e-05 9.005331e-05 6.8015111e-05 -384.49433 0 Loop time of 0.793056 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 = -384.490970826 -384.494333503 -384.494333503 Force two-norm initial, final = 0.613392 1.81358e-07 Force max component initial, final = 0.593126 1.08502e-07 Final line search alpha, max atom move = 1 1.08502e-07 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6516 | 0.6516 | 0.6516 | 0.0 | 82.16 Neigh | 0.0486 | 0.0486 | 0.0486 | 0.0 | 6.13 Comm | 0.023837 | 0.023837 | 0.023837 | 0.0 | 3.01 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.09 Other | | 0.06815 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 98 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506087 -384.54802 -384.54802 -186.87716 8.5991794 -35.652611 -533.57804 -384.54802 0 1506100 -384.55138 -384.55138 -10.439351 64.299236 29.121417 -124.73871 -384.55138 0 1506200 -384.55202 -384.55202 11.029452 16.327111 19.641056 -2.8798112 -384.55202 0 1506300 -384.55204 -384.55204 -0.55201602 -0.53793283 -1.235937 0.11782173 -384.55204 0 1506400 -384.55204 -384.55204 -0.12374126 -0.099410301 -0.19907199 -0.072741491 -384.55204 0 1506500 -384.55204 -384.55204 0.41456432 0.41530039 0.32025385 0.5081387 -384.55204 0 1506600 -384.55204 -384.55204 -0.0018264579 0.0013347153 -0.0072933322 0.00047924326 -384.55204 0 1506700 -384.55204 -384.55204 -0.00086597369 -0.00054669869 -0.0010487307 -0.0010024916 -384.55204 0 1506800 -384.55204 -384.55204 -3.1663675e-05 -5.3682709e-05 -5.5225577e-05 1.3917259e-05 -384.55204 0 1506900 -384.55204 -384.55204 1.6247986e-09 8.2997997e-10 2.7514326e-09 1.2929831e-09 -384.55204 0 1506974 -384.55204 -384.55204 -1.0681599e-09 1.4099414e-09 -4.3114694e-09 -3.0295175e-10 -384.55204 0 Loop time of 0.969973 on 1 procs for 887 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 = -384.548019337 -384.552040704 -384.552040704 Force two-norm initial, final = 0.664666 5.54489e-12 Force max component initial, final = 0.64287 5.19286e-12 Final line search alpha, max atom move = 1 5.19286e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81751 | 0.81751 | 0.81751 | 0.0 | 84.28 Neigh | 0.036759 | 0.036759 | 0.036759 | 0.0 | 3.79 Comm | 0.0284 | 0.0284 | 0.0284 | 0.0 | 2.93 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.10 Other | | 0.08614 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506974 -384.60958 -384.60958 -195.69325 -1.2699744 -28.32382 -557.48594 -384.60958 0 1507000 -384.61366 -384.61366 -36.046039 -90.544672 4.7891128 -22.382557 -384.61366 0 1507100 -384.61403 -384.61403 -1.108971 -3.2077954 2.4282749 -2.5473925 -384.61403 0 1507200 -384.61405 -384.61405 1.3352915 1.3777031 0.70737604 1.9207953 -384.61405 0 1507300 -384.61405 -384.61405 0.82201875 1.0112545 1.6225187 -0.16771686 -384.61405 0 1507400 -384.61405 -384.61405 0.2977716 0.17524814 0.31277804 0.40528862 -384.61405 0 1507500 -384.61405 -384.61405 -0.00022228833 0.00032007544 -0.00095130547 -3.563496e-05 -384.61405 0 1507600 -384.61405 -384.61405 6.2753104e-05 6.4649503e-05 5.9213469e-05 6.4396339e-05 -384.61405 0 1507700 -384.61405 -384.61405 -1.2894178e-07 3.1261564e-07 -6.7210708e-07 -2.7333904e-08 -384.61405 0 1507800 -384.61405 -384.61405 -3.3098698e-08 -3.9205219e-08 -2.6073537e-08 -3.4017338e-08 -384.61405 0 1507848 -384.61405 -384.61405 -1.0595289e-09 -5.2281245e-09 7.7302697e-10 1.2765107e-09 -384.61405 0 Loop time of 0.931824 on 1 procs for 874 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 = -384.609583364 -384.614049075 -384.614049075 Force two-norm initial, final = 0.694125 1.4051e-11 Force max component initial, final = 0.671435 6.29308e-12 Final line search alpha, max atom move = 1 6.29308e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78998 | 0.78998 | 0.78998 | 0.0 | 84.78 Neigh | 0.034306 | 0.034306 | 0.034306 | 0.0 | 3.68 Comm | 0.026869 | 0.026869 | 0.026869 | 0.0 | 2.88 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.10 Other | | 0.07957 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 75 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507848 -384.67321 -384.67321 -196.4717 -16.065354 -15.363201 -557.98655 -384.67321 0 1507900 -384.67758 -384.67758 -4.7400963 -14.991148 3.0172414 -2.2463828 -384.67758 0 1508000 -384.67775 -384.67775 4.006445 3.9763102 4.2226631 3.8203617 -384.67775 0 1508100 -384.67776 -384.67776 -0.34700873 -0.36079167 -0.59639321 -0.083841309 -384.67776 0 1508200 -384.67776 -384.67776 -0.057443565 -0.32330105 0.056781714 0.094188639 -384.67776 0 1508300 -384.67776 -384.67776 -0.33843224 -0.18773845 -0.2917562 -0.53580206 -384.67776 0 1508400 -384.67776 -384.67776 -0.020925129 -0.021531252 -0.027411509 -0.013832626 -384.67776 0 1508500 -384.67776 -384.67776 -0.0090594132 -0.0073643207 0.004282765 -0.024096684 -384.67776 0 1508600 -384.67776 -384.67776 -0.00066596789 -0.00096725766 -0.0024694686 0.0014388226 -384.67776 0 1508700 -384.67776 -384.67776 1.0527795e-07 3.84247e-07 1.2383046e-06 -1.3067178e-06 -384.67776 0 1508706 -384.67776 -384.67776 -9.2747082e-10 -7.6839185e-08 -6.6351342e-09 8.0691907e-08 -384.67776 0 Loop time of 0.895562 on 1 procs for 858 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 = -384.673210146 -384.677757973 -384.677757973 Force two-norm initial, final = 0.694857 2.61141e-10 Force max component initial, final = 0.671795 9.71733e-11 Final line search alpha, max atom move = 1 9.71733e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75635 | 0.75635 | 0.75635 | 0.0 | 84.46 Neigh | 0.036168 | 0.036168 | 0.036168 | 0.0 | 4.04 Comm | 0.026351 | 0.026351 | 0.026351 | 0.0 | 2.94 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.10 Other | | 0.07563 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508706 -384.73541 -384.73541 -187.0882 -36.074476 4.0911348 -529.28127 -384.73541 0 1508800 -384.73954 -384.73954 -0.6886379 0.0019953006 -4.5072461 2.4393371 -384.73954 0 1508900 -384.73956 -384.73956 0.83366061 1.6090512 0.5160105 0.37592011 -384.73956 0 1509000 -384.73956 -384.73956 0.13015512 0.34882968 0.107183 -0.065547318 -384.73956 0 1509100 -384.73956 -384.73956 0.11969223 -0.53054972 0.64092492 0.24870147 -384.73956 0 1509200 -384.73956 -384.73956 -0.020768018 0.12240697 0.064702537 -0.24941356 -384.73956 0 1509300 -384.73956 -384.73956 0.017914669 0.023351088 0.013174306 0.017218612 -384.73956 0 1509400 -384.73956 -384.73956 -0.0011036929 -0.00098693925 0.0022534246 -0.0045775641 -384.73956 0 1509500 -384.73956 -384.73956 -1.5324125e-05 2.4362004e-05 8.735505e-05 -0.00015768943 -384.73956 0 1509600 -384.73956 -384.73956 -1.7947834e-07 -3.1046877e-07 -8.4809698e-08 -1.4315654e-07 -384.73956 0 1509666 -384.73956 -384.73956 8.6449889e-10 -4.4914981e-10 1.6372961e-09 1.4053504e-09 -384.73956 0 Loop time of 1.00894 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.735410584 -384.73956348 -384.73956348 Force two-norm initial, final = 0.660532 4.39609e-12 Force max component initial, final = 0.637016 1.96983e-12 Final line search alpha, max atom move = 1 1.96983e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85933 | 0.85933 | 0.85933 | 0.0 | 85.17 Neigh | 0.030245 | 0.030245 | 0.030245 | 0.0 | 3.00 Comm | 0.029065 | 0.029065 | 0.029065 | 0.0 | 2.88 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.10 Other | | 0.08915 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509666 -384.79201 -384.79201 -166.8182 -60.939918 30.008626 -469.52332 -384.79201 0 1509700 -384.79511 -384.79511 -46.223986 -29.659736 -41.068311 -67.94391 -384.79511 0 1509800 -384.7953 -384.7953 -0.91821386 -2.1236332 6.1839562 -6.8149647 -384.7953 0 1509900 -384.79531 -384.79531 -0.69676515 -0.15317419 -0.83267381 -1.1044474 -384.79531 0 1510000 -384.79531 -384.79531 -0.038879006 -0.0074737443 0.12268185 -0.23184512 -384.79531 0 1510100 -384.79531 -384.79531 0.10951749 0.086012104 0.10602354 0.13651683 -384.79531 0 1510200 -384.79531 -384.79531 0.033229911 0.027221023 0.044648585 0.027820126 -384.79531 0 1510300 -384.79531 -384.79531 0.023644422 0.10068492 0.042626263 -0.072377914 -384.79531 0 1510400 -384.79531 -384.79531 0.0038174249 -0.014048554 0.0075314592 0.01796937 -384.79531 0 1510500 -384.79531 -384.79531 0.003519286 0.008350405 -0.0085732977 0.01078075 -384.79531 0 1510600 -384.79531 -384.79531 0.0040015061 0.0044030874 0.022931502 -0.015330071 -384.79531 0 1510647 -384.79531 -384.79531 -0.024352274 -0.039615515 -0.015256522 -0.018184784 -384.79531 0 Loop time of 1.02933 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 = -384.792013218 -384.795306705 -384.795306705 Force two-norm initial, final = 0.590663 5.6242e-05 Force max component initial, final = 0.564919 4.76458e-05 Final line search alpha, max atom move = 1 4.76458e-05 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86589 | 0.86589 | 0.86589 | 0.0 | 84.12 Neigh | 0.042403 | 0.042403 | 0.042403 | 0.0 | 4.12 Comm | 0.030294 | 0.030294 | 0.030294 | 0.0 | 2.94 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.09 Other | | 0.08959 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510647 -384.83901 -384.83901 -137.3406 -94.567283 61.021933 -378.47646 -384.83901 0 1510700 -384.84104 -384.84104 -4.9973907 -14.301156 5.7437493 -6.4347657 -384.84104 0 1510800 -384.84115 -384.84115 -0.75951184 -3.5089164 -0.3406868 1.5710677 -384.84115 0 1510900 -384.84116 -384.84116 -0.68376316 -0.85737645 -0.18468892 -1.0092241 -384.84116 0 1511000 -384.84116 -384.84116 0.23091528 -1.4057262 0.71467646 1.3837955 -384.84116 0 1511100 -384.84116 -384.84116 -0.070086467 -0.16378103 -0.090543254 0.044064882 -384.84116 0 1511200 -384.84116 -384.84116 -0.18433375 -0.28098984 -0.30226104 0.030249642 -384.84116 0 1511300 -384.84116 -384.84116 -0.0087039392 0.030019753 -0.030880232 -0.025251338 -384.84116 0 1511400 -384.84116 -384.84116 2.2134951e-05 2.739922e-05 6.2124256e-05 -2.3118622e-05 -384.84116 0 1511500 -384.84116 -384.84116 1.7644936e-06 -1.2810631e-05 -8.095029e-06 2.6199141e-05 -384.84116 0 1511524 -384.84116 -384.84116 -3.2410703e-08 -3.1724312e-08 -1.0131955e-07 3.5811755e-08 -384.84116 0 Loop time of 1.20797 on 1 procs for 877 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.839005312 -384.841156213 -384.841156213 Force two-norm initial, final = 0.490797 3.49659e-10 Force max component initial, final = 0.455255 1.21825e-10 Final line search alpha, max atom move = 1 1.21825e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97236 | 0.97236 | 0.97236 | 0.0 | 80.50 Neigh | 0.078899 | 0.078899 | 0.078899 | 0.0 | 6.53 Comm | 0.02882 | 0.02882 | 0.02882 | 0.0 | 2.39 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.08 Other | | 0.1267 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511524 -384.8717 -384.8717 -95.039026 -121.98675 94.522682 -257.65301 -384.8717 0 1511600 -384.87271 -384.87271 -38.707345 -39.684854 -49.333352 -27.103828 -384.87271 0 1511700 -384.87273 -384.87273 0.071134687 -0.97862296 2.1258194 -0.93379239 -384.87273 0 1511800 -384.87273 -384.87273 -0.012518727 -0.019610513 -0.20697467 0.18902901 -384.87273 0 1511900 -384.87273 -384.87273 0.0026325907 -0.003986875 0.041358559 -0.029473912 -384.87273 0 1512000 -384.87273 -384.87273 -0.0020878261 -0.0022914944 -0.0020484604 -0.0019235235 -384.87273 0 1512100 -384.87273 -384.87273 -3.0617477e-05 -2.7304228e-05 -5.2040628e-05 -1.2507576e-05 -384.87273 0 1512175 -384.87273 -384.87273 1.5666859e-07 2.3581652e-07 1.8804375e-08 2.1538488e-07 -384.87273 0 Loop time of 0.819656 on 1 procs for 651 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.871699733 -384.87272914 -384.87272914 Force two-norm initial, final = 0.371242 3.8912e-10 Force max component initial, final = 0.309858 2.83589e-10 Final line search alpha, max atom move = 1 2.83589e-10 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70464 | 0.70464 | 0.70464 | 0.0 | 85.97 Neigh | 0.025693 | 0.025693 | 0.025693 | 0.0 | 3.13 Comm | 0.020677 | 0.020677 | 0.020677 | 0.0 | 2.52 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.08 Other | | 0.06787 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512175 -384.88753 -384.88753 -45.657707 -138.44316 125.87944 -124.4094 -384.88753 0 1512200 -384.88779 -384.88779 -22.404676 -50.691389 -7.0138376 -9.5088008 -384.88779 0 1512300 -384.88782 -384.88782 1.4101677 1.9157362 1.5934407 0.72132632 -384.88782 0 1512400 -384.88782 -384.88782 0.15000408 0.24833183 0.19829151 0.0033888967 -384.88782 0 1512500 -384.88782 -384.88782 0.0042485621 -0.0052316809 0.014324767 0.0036526 -384.88782 0 1512600 -384.88782 -384.88782 8.4887314e-08 6.6393547e-08 9.2689471e-08 9.5578923e-08 -384.88782 0 1512700 -384.88782 -384.88782 -1.8119545e-09 -5.6603563e-10 -2.0150211e-09 -2.8548069e-09 -384.88782 0 1512786 -384.88782 -384.88782 7.9529697e-09 9.1888198e-09 8.2075792e-09 6.46251e-09 -384.88782 0 Loop time of 0.668679 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 = -384.887533473 -384.887822912 -384.887822912 Force two-norm initial, final = 0.273642 1.72678e-11 Force max component initial, final = 0.166472 1.10508e-11 Final line search alpha, max atom move = 1 1.10508e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56822 | 0.56822 | 0.56822 | 0.0 | 84.98 Neigh | 0.021715 | 0.021715 | 0.021715 | 0.0 | 3.25 Comm | 0.019077 | 0.019077 | 0.019077 | 0.0 | 2.85 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.09 Other | | 0.05891 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512786 -384.88791 -384.88791 -0.70623865 -151.29357 149.4089 -0.23405248 -384.88791 0 1512800 -384.88797 -384.88797 -0.040055636 0.1755075 0.73442378 -1.0300982 -384.88797 0 1512900 -384.88797 -384.88797 -0.035120295 0.094782583 -0.073591473 -0.126552 -384.88797 0 1513000 -384.88797 -384.88797 -0.16126972 -0.15216488 -0.21510493 -0.11653934 -384.88797 0 1513100 -384.88797 -384.88797 0.014255093 -0.020106021 0.027295938 0.035575361 -384.88797 0 1513200 -384.88797 -384.88797 -0.00039644091 -0.00039163001 -0.00040072543 -0.0003969673 -384.88797 0 1513300 -384.88797 -384.88797 1.280292e-07 1.8467842e-07 1.0417115e-07 9.5238032e-08 -384.88797 0 1513400 -384.88797 -384.88797 2.8280923e-08 4.0844395e-08 8.4851196e-08 -4.0852821e-08 -384.88797 0 1513500 -384.88797 -384.88797 8.5993694e-09 8.6044153e-09 1.0806828e-08 6.3868646e-09 -384.88797 0 1513501 -384.88797 -384.88797 -4.9482875e-09 -2.3462292e-09 2.8809214e-09 -1.5379555e-08 -384.88797 0 Loop time of 0.739843 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 = -384.887905724 -384.887974745 -384.887974745 Force two-norm initial, final = 0.255903 2.20834e-11 Force max component initial, final = 0.181913 1.84921e-11 Final line search alpha, max atom move = 1 1.84921e-11 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6508 | 0.6508 | 0.6508 | 0.0 | 87.97 Neigh | 0.0011709 | 0.0011709 | 0.0011709 | 0.0 | 0.16 Comm | 0.019983 | 0.019983 | 0.019983 | 0.0 | 2.70 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.03 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.11 Other | | 0.06686 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1513501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513501 -384.87593 -384.87593 36.415523 -153.85902 162.00655 101.09904 -384.87593 0 1513600 -384.87615 -384.87615 -0.67979259 -1.4855646 -0.15002409 -0.4037891 -384.87615 0 1513700 -384.87615 -384.87615 -0.71413641 -0.51629562 -0.66420425 -0.96190937 -384.87615 0 1513800 -384.87615 -384.87615 -0.06924225 -0.14780817 -0.21660699 0.15668841 -384.87615 0 1513900 -384.87615 -384.87615 -0.19640121 -0.24643183 -0.17328348 -0.16948833 -384.87615 0 1514000 -384.87615 -384.87615 -4.3672637e-05 -0.0007085697 0.0004168638 0.00016068799 -384.87615 0 1514100 -384.87615 -384.87615 -1.3036153e-05 -2.6284854e-05 3.5111929e-05 -4.7935535e-05 -384.87615 0 1514200 -384.87615 -384.87615 -1.3255106e-07 -2.771249e-07 3.4538879e-07 -4.6591706e-07 -384.87615 0 1514300 -384.87615 -384.87615 2.4453461e-08 1.1910057e-08 -1.5520599e-09 6.3002388e-08 -384.87615 0 1514352 -384.87615 -384.87615 1.4833867e-09 1.8765262e-09 6.3673001e-10 1.9369037e-09 -384.87615 0 Loop time of 0.930003 on 1 procs for 851 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.875934374 -384.876146764 -384.876146764 Force two-norm initial, final = 0.296922 4.10649e-12 Force max component initial, final = 0.194794 2.32875e-12 Final line search alpha, max atom move = 1 2.32875e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81071 | 0.81071 | 0.81071 | 0.0 | 87.17 Neigh | 0.0095909 | 0.0095909 | 0.0095909 | 0.0 | 1.03 Comm | 0.025433 | 0.025433 | 0.025433 | 0.0 | 2.73 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.10 Other | | 0.08317 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 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 : 1514352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514352 -384.88928 -384.88928 -40.076666 -13.052407 3.4536218 -110.63121 -384.88928 0 1514400 -384.88946 -384.88946 -2.1237331 -5.6950989 -3.6679734 2.9918729 -384.88946 0 1514500 -384.88946 -384.88946 0.32088929 0.26161853 0.41837145 0.2826779 -384.88946 0 1514600 -384.88946 -384.88946 0.51095128 0.89609362 0.76870784 -0.13194761 -384.88946 0 1514700 -384.88947 -384.88947 0.29179807 0.63721505 0.19718408 0.040995065 -384.88947 0 1514800 -384.88947 -384.88947 0.00080571385 -0.00093990102 -0.0012432711 0.0046003137 -384.88947 0 1514900 -384.88947 -384.88947 0.00068515927 0.00058863499 0.00053546249 0.00093138033 -384.88947 0 1514910 -384.88947 -384.88947 3.0408133e-05 -0.00017912344 6.3577445e-05 0.00020677039 -384.88947 0 Loop time of 0.599927 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.889282514 -384.889465314 -384.889465314 Force two-norm initial, final = 0.139034 3.63845e-07 Force max component initial, final = 0.133027 2.48646e-07 Final line search alpha, max atom move = 1 2.48646e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52033 | 0.52033 | 0.52033 | 0.0 | 86.73 Neigh | 0.010245 | 0.010245 | 0.010245 | 0.0 | 1.71 Comm | 0.01649 | 0.01649 | 0.01649 | 0.0 | 2.75 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.10 Other | | 0.05217 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1514910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514910 -384.87105 -384.87105 56.55951 -152.10343 168.12604 153.65592 -384.87105 0 1515000 -384.87144 -384.87144 0.21033842 -1.6281384 -2.7071539 4.9663076 -384.87144 0 1515100 -384.87144 -384.87144 -0.27041028 -0.2634117 -0.30722314 -0.240596 -384.87144 0 1515200 -384.87144 -384.87144 -0.37921006 -0.40728448 -0.44083231 -0.28951338 -384.87144 0 1515300 -384.87144 -384.87144 -0.0013339217 -0.0028259783 -0.0099895123 0.0088137254 -384.87144 0 1515376 -384.87144 -384.87144 0.01457755 -0.030041142 0.051082969 0.022690824 -384.87144 0 Loop time of 0.531923 on 1 procs for 466 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 = -384.871051023 -384.871444975 -384.871444975 Force two-norm initial, final = 0.333354 7.66835e-05 Force max component initial, final = 0.20215 6.14102e-05 Final line search alpha, max atom move = 1 6.14102e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45088 | 0.45088 | 0.45088 | 0.0 | 84.76 Neigh | 0.01929 | 0.01929 | 0.01929 | 0.0 | 3.63 Comm | 0.015058 | 0.015058 | 0.015058 | 0.0 | 2.83 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.11 Other | | 0.04605 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515376 -384.84849 -384.84849 71.475324 -135.74113 158.70322 191.46388 -384.84849 0 1515400 -384.84901 -384.84901 -3.0018064 -3.0831538 -2.9796709 -2.9425946 -384.84901 0 1515500 -384.84904 -384.84904 1.5825771 1.6746859 1.37852 1.6945255 -384.84904 0 1515600 -384.84905 -384.84905 0.59173707 0.53428649 0.82186291 0.41906182 -384.84905 0 1515700 -384.84905 -384.84905 -0.019394744 0.0013263877 -0.039756478 -0.019754141 -384.84905 0 1515800 -384.84905 -384.84905 0.0017497243 0.0059500727 -0.019303063 0.018602163 -384.84905 0 1515900 -384.84905 -384.84905 2.8554029e-05 3.2873721e-05 5.3557091e-05 -7.6872489e-07 -384.84905 0 1516000 -384.84905 -384.84905 -3.9158723e-07 -3.9203617e-08 -6.4023951e-07 -4.9531856e-07 -384.84905 0 1516009 -384.84905 -384.84905 -1.0411264e-06 -6.9292401e-07 -1.4877984e-06 -9.426569e-07 -384.84905 0 Loop time of 0.700003 on 1 procs for 633 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.848487972 -384.849045147 -384.849045147 Force two-norm initial, final = 0.346629 2.34259e-09 Force max component initial, final = 0.230228 1.78884e-09 Final line search alpha, max atom move = 1 1.78884e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58957 | 0.58957 | 0.58957 | 0.0 | 84.22 Neigh | 0.029171 | 0.029171 | 0.029171 | 0.0 | 4.17 Comm | 0.02 | 0.02 | 0.02 | 0.0 | 2.86 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.10 Other | | 0.06045 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516009 -384.8253 -384.8253 75.082891 -113.48696 139.78114 198.95449 -384.8253 0 1516100 -384.82587 -384.82587 -18.992355 -12.5004 -25.941122 -18.535544 -384.82587 0 1516200 -384.82587 -384.82587 -0.15798826 -0.11423439 -0.082431617 -0.27729876 -384.82587 0 1516300 -384.82587 -384.82587 -0.042460177 0.012530794 0.0096405854 -0.14955191 -384.82587 0 1516400 -384.82587 -384.82587 0.03331541 0.027676963 0.014569019 0.057700248 -384.82587 0 1516500 -384.82587 -384.82587 -0.050469332 -0.0309053 -0.061390806 -0.05911189 -384.82587 0 1516600 -384.82587 -384.82587 0.0069699369 0.021469253 0.021222042 -0.021781485 -384.82587 0 1516700 -384.82587 -384.82587 0.015140614 0.019385426 0.019005754 0.0070306625 -384.82587 0 1516800 -384.82587 -384.82587 -1.5199533e-05 1.5836513e-05 5.0914587e-06 -6.652657e-05 -384.82587 0 1516900 -384.82587 -384.82587 -2.5007943e-09 -3.7850385e-09 1.9862116e-09 -5.703556e-09 -384.82587 0 1516918 -384.82587 -384.82587 -1.2603143e-07 -1.2590673e-07 -1.095777e-07 -1.4260986e-07 -384.82587 0 Loop time of 0.983987 on 1 procs for 909 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.825299586 -384.825873404 -384.825873404 Force two-norm initial, final = 0.329293 2.65294e-10 Force max component initial, final = 0.239258 1.71482e-10 Final line search alpha, max atom move = 1 1.71482e-10 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84489 | 0.84489 | 0.84489 | 0.0 | 85.86 Neigh | 0.024598 | 0.024598 | 0.024598 | 0.0 | 2.50 Comm | 0.027593 | 0.027593 | 0.027593 | 0.0 | 2.80 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.10 Other | | 0.08567 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516918 -384.80419 -384.80419 69.829256 -87.468887 116.02219 180.93446 -384.80419 0 1517000 -384.80465 -384.80465 -1.7190419 6.2099057 -8.7096868 -2.6573446 -384.80465 0 1517100 -384.80466 -384.80466 0.63234523 0.68214161 -0.6496731 1.8645672 -384.80466 0 1517200 -384.80466 -384.80466 0.24433691 0.33869623 -0.20864903 0.60296352 -384.80466 0 1517300 -384.80466 -384.80466 -0.0052948139 0.00072629957 -0.0018365469 -0.014774194 -384.80466 0 1517400 -384.80466 -384.80466 -0.00032038073 0.0030062516 -0.0046924645 0.00072507072 -384.80466 0 1517500 -384.80466 -384.80466 6.9555751e-07 -3.2775509e-07 -8.4496145e-07 3.2593891e-06 -384.80466 0 1517600 -384.80466 -384.80466 2.6028948e-07 -7.1791432e-07 -4.004375e-07 1.8992202e-06 -384.80466 0 1517700 -384.80466 -384.80466 5.9095297e-09 5.9981778e-09 5.0494357e-08 -3.8763946e-08 -384.80466 0 1517706 -384.80466 -384.80466 -8.1009506e-10 2.9693611e-10 -1.44533e-09 -1.2818913e-09 -384.80466 0 Loop time of 0.878305 on 1 procs for 788 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.80419469 -384.8046565 -384.8046565 Force two-norm initial, final = 0.285257 3.56268e-12 Force max component initial, final = 0.21761 1.73829e-12 Final line search alpha, max atom move = 1 1.73829e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75278 | 0.75278 | 0.75278 | 0.0 | 85.71 Neigh | 0.022247 | 0.022247 | 0.022247 | 0.0 | 2.53 Comm | 0.024756 | 0.024756 | 0.024756 | 0.0 | 2.82 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.10 Other | | 0.07748 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517706 -384.78841 -384.78841 52.53664 -63.557162 81.922398 139.24468 -384.78841 0 1517800 -384.78868 -384.78868 -0.62440951 -0.75349742 -0.9886404 -0.13109069 -384.78868 0 1517900 -384.78868 -384.78868 0.05213698 0.093830147 0.047751683 0.01482911 -384.78868 0 1517982 -384.78868 -384.78868 0.062327555 0.11683 0.045442474 0.024710193 -384.78868 0 Loop time of 0.314447 on 1 procs for 276 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 = -384.788407019 -384.788683368 -384.788683368 Force two-norm initial, final = 0.213762 0.00015832 Force max component initial, final = 0.167486 0.000140554 Final line search alpha, max atom move = 1 0.000140554 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25444 | 0.25444 | 0.25444 | 0.0 | 80.92 Neigh | 0.02361 | 0.02361 | 0.02361 | 0.0 | 7.51 Comm | 0.0095916 | 0.0095916 | 0.0095916 | 0.0 | 3.05 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.09 Other | | 0.02649 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517982 -384.77878 -384.77878 32.27552 -38.95173 49.685428 86.092863 -384.77878 0 1518000 -384.77887 -384.77887 10.379518 2.2511273 31.519354 -2.6319281 -384.77887 0 1518100 -384.77889 -384.77889 -0.9789477 -0.95452885 -0.72589717 -1.2564171 -384.77889 0 1518200 -384.77889 -384.77889 -0.19132039 -0.230827 -0.31097738 -0.032156781 -384.77889 0 1518300 -384.77889 -384.77889 -0.0031035619 -0.0030360991 -0.0028837096 -0.003390877 -384.77889 0 1518374 -384.77889 -384.77889 -0.00010220092 -0.00010760687 -9.3140396e-05 -0.00010585551 -384.77889 0 Loop time of 0.434351 on 1 procs for 392 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.778777404 -384.778887188 -384.778887188 Force two-norm initial, final = 0.131629 2.14343e-07 Force max component initial, final = 0.103562 1.29457e-07 Final line search alpha, max atom move = 1 1.29457e-07 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37189 | 0.37189 | 0.37189 | 0.0 | 85.62 Neigh | 0.011332 | 0.011332 | 0.011332 | 0.0 | 2.61 Comm | 0.012225 | 0.012225 | 0.012225 | 0.0 | 2.81 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.10 Other | | 0.03841 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1518374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518374 -384.77527 -384.77527 12.300442 -12.520047 18.659416 30.761958 -384.77527 0 1518400 -384.77528 -384.77528 -5.105887 -7.9418777 -4.5160238 -2.8597596 -384.77528 0 1518500 -384.77528 -384.77528 0.033985603 -0.013305716 -0.1350166 0.25027913 -384.77528 0 1518600 -384.77528 -384.77528 0.071763843 0.0535428 0.056826454 0.10492227 -384.77528 0 1518700 -384.77528 -384.77528 0.0012997503 0.012584506 0.0050966695 -0.013781924 -384.77528 0 1518800 -384.77528 -384.77528 0.00037004544 0.00035569778 0.00036758204 0.0003868565 -384.77528 0 1518900 -384.77528 -384.77528 1.406524e-06 3.8241645e-07 2.6557778e-06 1.1813777e-06 -384.77528 0 1519000 -384.77528 -384.77528 -4.0897468e-08 -4.5553386e-08 -5.8659651e-08 -1.8479368e-08 -384.77528 0 1519012 -384.77528 -384.77528 -1.7398596e-09 -9.5198132e-09 -1.1114856e-09 5.4117201e-09 -384.77528 0 Loop time of 0.709472 on 1 procs for 638 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 = -384.775267249 -384.775283694 -384.775283694 Force two-norm initial, final = 0.0471595 1.52934e-11 Force max component initial, final = 0.0370054 1.14525e-11 Final line search alpha, max atom move = 1 1.14525e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61972 | 0.61972 | 0.61972 | 0.0 | 87.35 Neigh | 0.0049672 | 0.0049672 | 0.0049672 | 0.0 | 0.70 Comm | 0.019264 | 0.019264 | 0.019264 | 0.0 | 2.72 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.10 Other | | 0.06466 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1519012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519012 -384.77844 -384.77844 -9.6478066 13.445786 -14.114249 -28.274956 -384.77844 0 1519100 -384.77845 -384.77845 -1.1955714 -2.1897932 -1.7292147 0.33229377 -384.77845 0 1519200 -384.77845 -384.77845 -0.53226135 -1.0226399 -0.86690671 0.29276257 -384.77845 0 1519300 -384.77845 -384.77845 -0.26949698 -0.54246965 -0.53622232 0.27020104 -384.77845 0 1519400 -384.77845 -384.77845 0.32797184 0.31936831 0.31813084 0.34641638 -384.77845 0 1519500 -384.77845 -384.77845 0.020251126 0.025180479 0.051145305 -0.015572407 -384.77845 0 1519600 -384.77845 -384.77845 0.028443696 0.021840429 0.021375218 0.042115442 -384.77845 0 1519700 -384.77845 -384.77845 0.020107104 0.0082938457 0.049758031 0.0022694343 -384.77845 0 1519800 -384.77845 -384.77845 2.4847309e-07 -1.9309571e-05 -3.6643732e-05 5.6698722e-05 -384.77845 0 1519891 -384.77845 -384.77845 2.1564498e-05 1.8185189e-06 -1.575631e-05 7.8631284e-05 -384.77845 0 Loop time of 0.912123 on 1 procs for 879 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 = -384.778437778 -384.778453952 -384.778453952 Force two-norm initial, final = 0.0427376 1.01569e-07 Force max component initial, final = 0.0340143 9.45935e-08 Final line search alpha, max atom move = 1 9.45935e-08 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7995 | 0.7995 | 0.7995 | 0.0 | 87.65 Neigh | 0.0064237 | 0.0064237 | 0.0064237 | 0.0 | 0.70 Comm | 0.02494 | 0.02494 | 0.02494 | 0.0 | 2.73 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.10 Other | | 0.0802 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1519891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519891 -384.78821 -384.78821 -31.151792 39.070741 -46.347791 -86.178327 -384.78821 0 1519900 -384.78846 -384.78846 2.1054606 -0.80274316 17.863707 -10.744582 -384.78846 0 1520000 -384.78849 -384.78849 0.2494086 0.97500947 0.59570433 -0.822488 -384.78849 0 1520100 -384.78849 -384.78849 0.089767997 0.57987391 0.062496019 -0.37306593 -384.78849 0 1520200 -384.78849 -384.78849 0.012689685 -0.025649159 -0.0001245499 0.063842764 -384.78849 0 1520300 -384.78849 -384.78849 -0.00044210897 -0.00085541102 -0.00036137424 -0.00010954166 -384.78849 0 1520369 -384.78849 -384.78849 -0.00022152837 -0.001322165 -0.000142143 0.00079972285 -384.78849 0 Loop time of 0.55419 on 1 procs for 478 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.788213763 -384.788494316 -384.788494316 Force two-norm initial, final = 0.129854 1.87199e-06 Force max component initial, final = 0.10367 1.59032e-06 Final line search alpha, max atom move = 1 1.59032e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47339 | 0.47339 | 0.47339 | 0.0 | 85.42 Neigh | 0.014563 | 0.014563 | 0.014563 | 0.0 | 2.63 Comm | 0.015666 | 0.015666 | 0.015666 | 0.0 | 2.83 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.11 Other | | 0.04986 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1520369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520369 -384.80407 -384.80407 -49.893525 63.151528 -77.821013 -135.01109 -384.80407 0 1520400 -384.80432 -384.80432 7.6026595 4.7797219 9.158939 8.8693177 -384.80432 0 1520500 -384.80434 -384.80434 -0.79030012 -1.4312804 -0.59346829 -0.34615166 -384.80434 0 1520600 -384.80434 -384.80434 -0.14398992 -0.014121518 -0.6288024 0.21095416 -384.80434 0 1520700 -384.80434 -384.80434 -0.269228 -0.20475397 -0.11118522 -0.4917448 -384.80434 0 1520800 -384.80434 -384.80434 -0.029063231 0.10249855 0.0051413164 -0.19482956 -384.80434 0 1520900 -384.80434 -384.80434 3.3885333e-05 0.00063380929 0.0014736867 -0.0020058399 -384.80434 0 1521000 -384.80434 -384.80434 2.7726423e-07 2.1609173e-06 1.0312655e-06 -2.3603902e-06 -384.80434 0 1521066 -384.80434 -384.80434 -1.6196792e-06 -1.7647006e-06 -1.3632518e-06 -1.7310853e-06 -384.80434 0 Loop time of 0.778096 on 1 procs for 697 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.804073412 -384.804342346 -384.804342346 Force two-norm initial, final = 0.207015 3.48598e-09 Force max component initial, final = 0.162406 2.12234e-09 Final line search alpha, max atom move = 1 2.12234e-09 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66154 | 0.66154 | 0.66154 | 0.0 | 85.02 Neigh | 0.02562 | 0.02562 | 0.02562 | 0.0 | 3.29 Comm | 0.02214 | 0.02214 | 0.02214 | 0.0 | 2.85 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.10 Other | | 0.06787 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521066 -384.8246 -384.8246 -64.781964 86.515701 -109.07731 -171.78429 -384.8246 0 1521100 -384.82501 -384.82501 4.073814 -2.8246721 0.30783664 14.738277 -384.82501 0 1521200 -384.82504 -384.82504 -0.58247232 -1.5762497 1.2302273 -1.4013946 -384.82504 0 1521300 -384.82504 -384.82504 0.21195743 0.71601656 -0.39685335 0.31670909 -384.82504 0 1521400 -384.82504 -384.82504 0.14094753 0.088906939 0.15735278 0.17658286 -384.82504 0 1521500 -384.82504 -384.82504 0.00033246807 0.00065449378 -0.00050904959 0.00085196002 -384.82504 0 1521600 -384.82504 -384.82504 -4.5698558e-07 -1.053098e-06 -5.7355854e-06 5.4177266e-06 -384.82504 0 1521700 -384.82504 -384.82504 3.0321229e-08 3.7822687e-08 1.1147579e-08 4.1993422e-08 -384.82504 0 1521710 -384.82504 -384.82504 -5.2065702e-09 -8.3145818e-09 -5.1115871e-09 -2.1935417e-09 -384.82504 0 Loop time of 0.748248 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 = -384.824601417 -384.825043481 -384.825043481 Force two-norm initial, final = 0.271854 2.25223e-11 Force max component initial, final = 0.206626 9.99811e-12 Final line search alpha, max atom move = 1 9.99811e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62259 | 0.62259 | 0.62259 | 0.0 | 83.21 Neigh | 0.039155 | 0.039155 | 0.039155 | 0.0 | 5.23 Comm | 0.021671 | 0.021671 | 0.021671 | 0.0 | 2.90 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.09 Other | | 0.06402 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521710 -384.84724 -384.84724 -69.986728 110.46918 -130.82351 -189.60586 -384.84724 0 1521712 -384.84746 -384.84746 94.725179 171.25315 55.353436 57.568948 -384.84746 0 Loop time of 0.026392 on 1 procs for 2 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.847243304 -384.84745734 -384.84745734 Force two-norm initial, final = 0.313542 0.235503 Force max component initial, final = 0.228041 0.205901 Final line search alpha, max atom move = 1.39146e-07 2.86503e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022051 | 0.022051 | 0.022051 | 0.0 | 83.55 Neigh | 0.001215 | 0.001215 | 0.001215 | 0.0 | 4.60 Comm | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.10 Other | | 0.002344 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521712 -384.86775 -384.86775 31.305256 297.31469 -87.337178 -116.06175 -384.86775 0 1521800 -384.86974 -384.86974 -6.8254391 4.6844712 -12.27809 -12.882698 -384.86974 0 1521900 -384.86975 -384.86975 0.094756041 2.4611134 -0.50654768 -1.6702976 -384.86975 0 1522000 -384.86975 -384.86975 0.0058075113 -0.037304484 -0.092540546 0.14726756 -384.86975 0 1522100 -384.86975 -384.86975 -0.061879521 -0.062933017 -0.079391924 -0.043313624 -384.86975 0 1522200 -384.86975 -384.86975 -0.0039067918 -0.046422209 0.015950328 0.018751506 -384.86975 0 1522300 -384.86975 -384.86975 -0.0019949699 0.0017902471 -0.0038582358 -0.003916921 -384.86975 0 1522400 -384.86975 -384.86975 -0.006122566 -0.0073497165 -0.0063128207 -0.0047051608 -384.86975 0 1522500 -384.86975 -384.86975 1.7305751e-09 -1.3030251e-08 2.5929341e-08 -7.7073649e-09 -384.86975 0 1522600 -384.86975 -384.86975 -9.0668376e-12 2.8857696e-09 -2.5568915e-09 -3.5607862e-10 -384.86975 0 1522619 -384.86975 -384.86975 1.4282667e-09 2.4023774e-09 -9.0999488e-10 2.7924177e-09 -384.86975 0 Loop time of 1.01935 on 1 procs for 907 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.867749215 -384.869752016 -384.869752016 Force two-norm initial, final = 0.415625 5.1753e-12 Force max component initial, final = 0.357507 3.35853e-12 Final line search alpha, max atom move = 1 3.35853e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86639 | 0.86639 | 0.86639 | 0.0 | 84.99 Neigh | 0.03464 | 0.03464 | 0.03464 | 0.0 | 3.40 Comm | 0.029044 | 0.029044 | 0.029044 | 0.0 | 2.85 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.09 Other | | 0.08813 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522619 -384.88681 -384.88681 -51.886028 148.80718 -159.57096 -144.8943 -384.88681 0 1522700 -384.88718 -384.88718 -1.3254287 -1.0771809 -1.3901252 -1.5089799 -384.88718 0 1522800 -384.88718 -384.88718 0.27030479 -0.020535756 -0.17523664 1.0066868 -384.88718 0 1522900 -384.88719 -384.88719 0.37111259 0.49403592 0.32871765 0.29058419 -384.88719 0 1523000 -384.88719 -384.88719 -0.16845007 -0.18368133 -0.15637998 -0.1652889 -384.88719 0 1523100 -384.88719 -384.88719 0.02090935 0.23962383 -0.16689742 -0.0099983632 -384.88719 0 1523200 -384.88719 -384.88719 0.0079244869 0.0011847676 0.0055537414 0.017034952 -384.88719 0 1523300 -384.88719 -384.88719 0.01232365 0.02120677 0.0066343737 0.0091298072 -384.88719 0 1523400 -384.88719 -384.88719 -7.781007e-05 -0.00014292397 -0.00016052568 7.0019437e-05 -384.88719 0 1523500 -384.88719 -384.88719 -1.3031737e-07 6.3779514e-08 -2.7620745e-07 -1.7852418e-07 -384.88719 0 1523600 -384.88719 -384.88719 -1.8374711e-09 -5.6953061e-09 3.0580164e-09 -2.8751235e-09 -384.88719 0 1523620 -384.88719 -384.88719 -3.9364791e-10 -4.1095925e-09 7.4693918e-10 2.1817096e-09 -384.88719 0 Loop time of 1.06577 on 1 procs for 1001 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.886810389 -384.887185545 -384.887185545 Force two-norm initial, final = 0.318802 5.87995e-12 Force max component initial, final = 0.191881 4.93969e-12 Final line search alpha, max atom move = 1 4.93969e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92648 | 0.92648 | 0.92648 | 0.0 | 86.93 Neigh | 0.015353 | 0.015353 | 0.015353 | 0.0 | 1.44 Comm | 0.029344 | 0.029344 | 0.029344 | 0.0 | 2.75 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.11 Other | | 0.09325 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523620 -384.89672 -384.89672 -28.978022 155.69777 -162.85282 -79.779014 -384.89672 0 1523700 -384.89689 -384.89689 -0.8352841 -0.2421176 -1.9113707 -0.35236397 -384.89689 0 1523800 -384.89689 -384.89689 -0.80851449 -1.3228906 -1.0088877 -0.093765209 -384.89689 0 1523900 -384.89689 -384.89689 -0.55910721 -1.1291329 0.48390263 -1.0320914 -384.89689 0 1524000 -384.89689 -384.89689 0.10907189 0.17719632 -0.14441758 0.29443693 -384.89689 0 1524100 -384.89689 -384.89689 0.011082856 -0.11546898 0.00308463 0.14563292 -384.89689 0 1524200 -384.89689 -384.89689 0.0018450559 -0.0048181846 0.00048387599 0.0098694763 -384.89689 0 1524300 -384.89689 -384.89689 7.8257661e-05 -0.00019364444 6.1858034e-05 0.00036655939 -384.89689 0 1524400 -384.89689 -384.89689 5.8185379e-09 3.5624372e-08 3.6321557e-08 -5.4490316e-08 -384.89689 0 1524500 -384.89689 -384.89689 1.4107729e-08 9.217798e-09 1.481118e-08 1.8294208e-08 -384.89689 0 1524540 -384.89689 -384.89689 -2.5692974e-09 -3.1250472e-09 2.2526973e-10 -4.8081146e-09 -384.89689 0 Loop time of 0.986485 on 1 procs for 920 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.896723953 -384.896887444 -384.896887444 Force two-norm initial, final = 0.288741 7.37076e-12 Force max component initial, final = 0.195814 5.78155e-12 Final line search alpha, max atom move = 1 5.78155e-12 Iterations, force evaluations = 920 1839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86404 | 0.86404 | 0.86404 | 0.0 | 87.59 Neigh | 0.0065737 | 0.0065737 | 0.0065737 | 0.0 | 0.67 Comm | 0.026747 | 0.026747 | 0.026747 | 0.0 | 2.71 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.10 Other | | 0.08795 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524540 -384.89405 -384.89405 8.8317703 156.6999 -153.63421 23.429621 -384.89405 0 1524600 -384.89413 -384.89413 0.016100268 0.15281391 -0.18474269 0.080229583 -384.89413 0 1524700 -384.89413 -384.89413 0.6610988 0.68113478 0.6726729 0.62948871 -384.89413 0 1524800 -384.89413 -384.89413 0.01251831 0.025796497 0.018723226 -0.0069647929 -384.89413 0 1524900 -384.89413 -384.89413 -9.0095832e-05 0.00034433012 0.00038401738 -0.00099863499 -384.89413 0 1525000 -384.89413 -384.89413 -2.3620388e-05 -2.9091236e-05 -2.5462109e-05 -1.6307818e-05 -384.89413 0 1525091 -384.89413 -384.89413 -1.8170535e-08 -1.4331093e-08 -2.7431754e-08 -1.2748757e-08 -384.89413 0 Loop time of 0.591463 on 1 procs for 551 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 = -384.894046361 -384.894127235 -384.894127235 Force two-norm initial, final = 0.265712 4.31411e-11 Force max component initial, final = 0.188408 3.29932e-11 Final line search alpha, max atom move = 1 3.29932e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51539 | 0.51539 | 0.51539 | 0.0 | 87.14 Neigh | 0.0068915 | 0.0068915 | 0.0068915 | 0.0 | 1.17 Comm | 0.016166 | 0.016166 | 0.016166 | 0.0 | 2.73 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.10 Other | | 0.05233 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 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 : 1525091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525091 -384.87646 -384.87646 52.873198 144.77766 -135.1286 148.97054 -384.87646 0 1525100 -384.87676 -384.87676 9.1427042 8.1241537 12.382134 6.9218252 -384.87676 0 1525200 -384.87685 -384.87685 0.42178656 0.054310067 0.76828435 0.44276527 -384.87685 0 1525300 -384.87685 -384.87685 -0.0036596457 0.015127059 0.010945484 -0.03705148 -384.87685 0 1525400 -384.87685 -384.87685 0.12714069 0.1624527 0.08559303 0.13337633 -384.87685 0 1525500 -384.87685 -384.87685 0.00028585662 0.00034071093 -0.00058991974 0.0011067787 -384.87685 0 1525600 -384.87685 -384.87685 -4.4723327e-09 2.3992837e-08 5.8258536e-09 -4.3235688e-08 -384.87685 0 1525690 -384.87685 -384.87685 1.7775862e-09 3.5732768e-09 2.9838635e-09 -1.2243818e-09 -384.87685 0 Loop time of 0.664003 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 = -384.876460853 -384.876847459 -384.876847459 Force two-norm initial, final = 0.302555 8.05098e-12 Force max component initial, final = 0.179117 4.29577e-12 Final line search alpha, max atom move = 1 4.29577e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56519 | 0.56519 | 0.56519 | 0.0 | 85.12 Neigh | 0.021705 | 0.021705 | 0.021705 | 0.0 | 3.27 Comm | 0.019029 | 0.019029 | 0.019029 | 0.0 | 2.87 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.09 Other | | 0.05732 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525690 -384.84238 -384.84238 103.86879 127.00676 -106.37083 290.97044 -384.84238 0 1525700 -384.84332 -384.84332 -19.868902 -67.164089 -41.225869 48.783251 -384.84332 0 1525701 -384.84332 -384.84332 -19.868902 -67.164089 -41.225869 48.783251 -384.84332 0 Loop time of 0.0341229 on 1 procs for 11 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.842378304 -384.843324226 -384.843324226 Force two-norm initial, final = 0.414663 0.114847 Force max component initial, final = 0.349876 0.0807591 Final line search alpha, max atom move = 7.30878e-07 5.90251e-08 Iterations, force evaluations = 11 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024902 | 0.024902 | 0.024902 | 0.0 | 72.98 Neigh | 0.0057988 | 0.0057988 | 0.0057988 | 0.0 | 16.99 Comm | 0.0011384 | 0.0011384 | 0.0011384 | 0.0 | 3.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.10 Other | | 0.002235 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1525701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525701 -384.79195 -384.79195 136.21895 37.775977 -114.42347 485.30435 -384.79195 0 1525800 -384.79568 -384.79568 -2.4188016 12.469543 1.762171 -21.488119 -384.79568 0 1525900 -384.7957 -384.7957 -2.6645345 -5.1271406 -0.99470493 -1.8717579 -384.7957 0 1526000 -384.79571 -384.79571 0.087064905 0.26785091 0.17129145 -0.17794765 -384.79571 0 1526090 -384.79571 -384.79571 0.0061992607 0.0026209599 0.0016284441 0.014348378 -384.79571 0 Loop time of 0.477216 on 1 procs for 389 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.791947973 -384.795705491 -384.795705491 Force two-norm initial, final = 0.619206 2.88111e-05 Force max component initial, final = 0.583647 1.725e-05 Final line search alpha, max atom move = 1 1.725e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3756 | 0.3756 | 0.3756 | 0.0 | 78.71 Neigh | 0.048074 | 0.048074 | 0.048074 | 0.0 | 10.07 Comm | 0.014904 | 0.014904 | 0.014904 | 0.0 | 3.12 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.09 Other | | 0.03813 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526090 -384.73425 -384.73425 189.4804 67.711548 -38.510881 539.24054 -384.73425 0 1526100 -384.73732 -384.73732 -125.70308 -107.95789 -327.61155 58.46019 -384.73732 0 1526200 -384.73804 -384.73804 -10.439716 -1.360501 -30.954792 0.99614411 -384.73804 0 1526300 -384.73806 -384.73806 -0.36303508 -0.097661011 -0.75342805 -0.23801616 -384.73806 0 1526400 -384.73806 -384.73806 0.062241415 0.12540905 -0.24320322 0.30451841 -384.73806 0 1526500 -384.73806 -384.73806 -0.1375251 0.24717264 -0.5989823 -0.060765643 -384.73806 0 1526600 -384.73806 -384.73806 -0.012613424 0.006109161 -0.010555521 -0.033393911 -384.73806 0 1526700 -384.73806 -384.73806 -0.0041332898 3.25168e-05 -0.0067790632 -0.005653323 -384.73806 0 1526800 -384.73806 -384.73806 -6.3107951e-05 -6.5359977e-05 -6.0897231e-05 -6.3066646e-05 -384.73806 0 1526900 -384.73806 -384.73806 -3.0530567e-09 -5.3153859e-09 3.5796603e-09 -7.4234444e-09 -384.73806 0 1526990 -384.73806 -384.73806 -2.888355e-09 -4.0380237e-09 -2.0814591e-09 -2.5455821e-09 -384.73806 0 Loop time of 1.00119 on 1 procs for 900 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.734246803 -384.738064763 -384.738064763 Force two-norm initial, final = 0.678907 6.52852e-12 Force max component initial, final = 0.648633 4.85916e-12 Final line search alpha, max atom move = 1 4.85916e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84771 | 0.84771 | 0.84771 | 0.0 | 84.67 Neigh | 0.037871 | 0.037871 | 0.037871 | 0.0 | 3.78 Comm | 0.028432 | 0.028432 | 0.028432 | 0.0 | 2.84 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.10 Other | | 0.08604 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526990 -384.66974 -384.66974 214.62438 40.96943 -9.7865674 612.69026 -384.66974 0 1527000 -384.67352 -384.67352 204.71094 441.36687 207.78268 -35.016711 -384.67352 0 1527100 -384.67449 -384.67449 1.7759783 2.9504037 0.45873064 1.9188005 -384.67449 0 1527200 -384.67451 -384.67451 -0.37079668 -0.7411888 -0.33913578 -0.032065444 -384.67451 0 1527300 -384.67451 -384.67451 0.29069589 -0.38246124 0.14381463 1.1107343 -384.67451 0 1527400 -384.67451 -384.67451 -0.03283393 -0.047491606 0.0012332452 -0.052243428 -384.67451 0 1527500 -384.67451 -384.67451 0.0021211011 0.0022513969 0.0018990666 0.0022128397 -384.67451 0 1527600 -384.67451 -384.67451 -2.7882437e-05 1.600469e-05 -0.00011861908 1.896708e-05 -384.67451 0 1527700 -384.67451 -384.67451 7.2541397e-07 4.2058883e-07 1.3228738e-06 4.3277923e-07 -384.67451 0 1527760 -384.67451 -384.67451 1.8982781e-08 4.3154549e-09 1.3437953e-08 3.9194935e-08 -384.67451 0 Loop time of 0.867877 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.669740474 -384.674514898 -384.674514898 Force two-norm initial, final = 0.76513 5.49914e-11 Force max component initial, final = 0.737181 4.71464e-11 Final line search alpha, max atom move = 1 4.71464e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73116 | 0.73116 | 0.73116 | 0.0 | 84.25 Neigh | 0.036911 | 0.036911 | 0.036911 | 0.0 | 4.25 Comm | 0.024761 | 0.024761 | 0.024761 | 0.0 | 2.85 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.10 Other | | 0.07405 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 79 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527760 -384.60439 -384.60439 225.06703 16.988491 12.376294 645.83632 -384.60439 0 1527800 -384.60926 -384.60926 -10.305335 44.060694 -33.267543 -41.709157 -384.60926 0 1527900 -384.60956 -384.60956 -0.17015634 -1.0402027 0.5651784 -0.035444694 -384.60956 0 1528000 -384.60956 -384.60956 -0.49697455 -0.66156703 0.085062668 -0.91441928 -384.60956 0 1528100 -384.60956 -384.60956 -0.072769328 -0.073174621 -0.12343585 -0.021697511 -384.60956 0 1528200 -384.60956 -384.60956 -0.11917999 -0.061846757 -0.22377732 -0.071915891 -384.60956 0 1528300 -384.60956 -384.60956 -0.009673807 -0.0060149635 -0.013000389 -0.010006069 -384.60956 0 1528400 -384.60956 -384.60956 -0.00071626749 -0.00040639832 -0.0010898022 -0.00065260194 -384.60956 0 1528500 -384.60956 -384.60956 -2.934583e-08 2.8360251e-07 2.2510417e-06 -2.6226817e-06 -384.60956 0 1528589 -384.60956 -384.60956 1.579163e-08 2.3561967e-08 1.7203843e-08 6.609079e-09 -384.60956 0 Loop time of 0.932392 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.604389278 -384.609562021 -384.609562021 Force two-norm initial, final = 0.804575 3.89447e-11 Force max component initial, final = 0.77731 2.83748e-11 Final line search alpha, max atom move = 1 2.83748e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7924 | 0.7924 | 0.7924 | 0.0 | 84.99 Neigh | 0.031698 | 0.031698 | 0.031698 | 0.0 | 3.40 Comm | 0.026224 | 0.026224 | 0.026224 | 0.0 | 2.81 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.09 Other | | 0.08101 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 67 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528589 -384.54169 -384.54169 223.0467 -0.86451398 27.447138 642.55746 -384.54169 0 1528600 -384.54577 -384.54577 -190.14537 -390.06144 -36.416078 -143.95858 -384.54577 0 1528700 -384.54669 -384.54669 7.5986814 10.007685 19.067619 -6.2792597 -384.54669 0 1528800 -384.54672 -384.54672 -0.1760104 0.75198059 0.78566726 -2.0656791 -384.54672 0 1528900 -384.54672 -384.54672 -0.19609785 -0.87052694 0.16524494 0.11698846 -384.54672 0 1529000 -384.54672 -384.54672 -0.86219786 -1.4179275 -0.59964306 -0.56902305 -384.54672 0 1529100 -384.54672 -384.54672 -0.18741075 -0.028661522 -0.31809734 -0.21547339 -384.54672 0 1529200 -384.54672 -384.54672 -0.017795829 -0.0019427762 -0.020944539 -0.030500172 -384.54672 0 1529300 -384.54672 -384.54672 -0.00085219588 -0.00022800277 -0.00074935969 -0.0015792252 -384.54672 0 1529400 -384.54672 -384.54672 0.00019529338 0.00021713484 0.0001473747 0.00022137059 -384.54672 0 1529500 -384.54672 -384.54672 3.8831947e-07 -4.2973388e-05 3.3062994e-05 1.1075353e-05 -384.54672 0 1529600 -384.54672 -384.54672 -5.8055145e-06 -7.3510348e-06 -4.2735501e-06 -5.7919587e-06 -384.54672 0 1529700 -384.54672 -384.54672 -1.7116518e-08 -6.1987787e-08 -7.0019234e-08 8.0657467e-08 -384.54672 0 1529734 -384.54672 -384.54672 -5.0226654e-09 -5.6016603e-09 -5.4188157e-09 -4.04752e-09 -384.54672 0 Loop time of 1.2795 on 1 procs for 1145 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.541690132 -384.546716296 -384.546716296 Force two-norm initial, final = 0.80024 1.27366e-11 Force max component initial, final = 0.773636 6.74833e-12 Final line search alpha, max atom move = 1 6.74833e-12 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0842 | 1.0842 | 1.0842 | 0.0 | 84.74 Neigh | 0.04616 | 0.04616 | 0.04616 | 0.0 | 3.61 Comm | 0.036505 | 0.036505 | 0.036505 | 0.0 | 2.85 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.02 Modify | 0.0012939 | 0.0012939 | 0.0012939 | 0.0 | 0.10 Other | | 0.1111 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529734 -384.484 -384.484 211.22066 -12.515451 36.097884 610.07955 -384.484 0 1529800 -384.4884 -384.4884 -14.796674 -23.262104 -4.1119727 -17.015946 -384.4884 0 1529900 -384.48847 -384.48847 6.1377846 6.1922987 9.1788804 3.0421748 -384.48847 0 1530000 -384.48847 -384.48847 -0.64758518 -0.66118937 -0.4381794 -0.84338676 -384.48847 0 1530100 -384.48847 -384.48847 -0.084395617 0.45894355 0.73719192 -1.4493223 -384.48847 0 1530200 -384.48847 -384.48847 0.088031903 -0.089247444 0.12876519 0.22457796 -384.48847 0 1530300 -384.48847 -384.48847 0.019004395 -0.039453198 0.048978525 0.047487857 -384.48847 0 1530400 -384.48847 -384.48847 0.13384151 0.013823826 0.24309759 0.14460312 -384.48847 0 1530500 -384.48847 -384.48847 0.051495833 0.030006229 0.080622607 0.043858661 -384.48847 0 1530590 -384.48847 -384.48847 0.0041901527 -0.0016902496 0.008285036 0.0059756718 -384.48847 0 Loop time of 0.936324 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.483998269 -384.488474533 -384.488474533 Force two-norm initial, final = 0.760077 1.45783e-05 Force max component initial, final = 0.734802 9.98218e-06 Final line search alpha, max atom move = 1 9.98218e-06 Iterations, force evaluations = 856 1711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79194 | 0.79194 | 0.79194 | 0.0 | 84.58 Neigh | 0.037762 | 0.037762 | 0.037762 | 0.0 | 4.03 Comm | 0.02638 | 0.02638 | 0.02638 | 0.0 | 2.82 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.10 Other | | 0.07917 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530590 -384.43272 -384.43272 192.37702 -18.799242 39.53138 556.39893 -384.43272 0 1530600 -384.43547 -384.43547 125.32943 -22.831616 261.49246 137.32745 -384.43547 0 1530700 -384.43641 -384.43641 12.191164 21.699399 3.2948311 11.57926 -384.43641 0 1530800 -384.43642 -384.43642 0.24716446 0.10419803 0.16469267 0.47260267 -384.43642 0 1530900 -384.43642 -384.43642 0.071939999 0.19550117 0.034593179 -0.014274353 -384.43642 0 1531000 -384.43642 -384.43642 0.033176919 -0.0086642014 0.099962071 0.0082328881 -384.43642 0 1531100 -384.43642 -384.43642 -0.012926965 -0.018272772 -0.010195679 -0.010312445 -384.43642 0 1531200 -384.43642 -384.43642 0.0012926207 -4.4171795e-05 0.0033110466 0.00061098732 -384.43642 0 1531300 -384.43642 -384.43642 0.039598988 0.043479905 0.036767115 0.038549944 -384.43642 0 1531400 -384.43642 -384.43642 -1.2796699e-06 -4.8998277e-07 -1.2406991e-06 -2.1083279e-06 -384.43642 0 1531452 -384.43642 -384.43642 -7.3912184e-09 -7.2925525e-09 -4.9478532e-09 -9.9332496e-09 -384.43642 0 Loop time of 0.947649 on 1 procs for 862 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.432719236 -384.436418912 -384.436418912 Force two-norm initial, final = 0.69357 3.33308e-11 Force max component initial, final = 0.670391 1.19666e-11 Final line search alpha, max atom move = 1 1.19666e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81097 | 0.81097 | 0.81097 | 0.0 | 85.58 Neigh | 0.027402 | 0.027402 | 0.027402 | 0.0 | 2.89 Comm | 0.026988 | 0.026988 | 0.026988 | 0.0 | 2.85 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.10 Other | | 0.0811 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531452 -384.38876 -384.38876 168.17357 -22.390487 38.641919 488.26929 -384.38876 0 1531500 -384.39151 -384.39151 27.490031 52.028709 29.09468 1.3467057 -384.39151 0 1531600 -384.3916 -384.3916 -0.28619505 -0.35563045 -0.87095282 0.36799811 -384.3916 0 1531700 -384.39161 -384.39161 1.1173481 1.7055116 1.0653482 0.58118446 -384.39161 0 1531800 -384.39161 -384.39161 -0.37580789 -0.39239742 -0.35590677 -0.37911947 -384.39161 0 1531900 -384.39161 -384.39161 -6.0118048e-06 -0.0025666237 0.0021822891 0.00036629925 -384.39161 0 1532000 -384.39161 -384.39161 4.8958625e-08 1.4417971e-06 -2.510143e-07 -1.0439069e-06 -384.39161 0 1532100 -384.39161 -384.39161 5.9391518e-10 1.6880095e-08 -2.477615e-08 9.6777997e-09 -384.39161 0 1532160 -384.39161 -384.39161 -3.4468124e-08 -3.5014519e-08 -2.288026e-08 -4.5509592e-08 -384.39161 0 Loop time of 0.797762 on 1 procs for 708 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.388760576 -384.391605589 -384.391605589 Force two-norm initial, final = 0.608993 7.48985e-11 Force max component initial, final = 0.588506 5.48462e-11 Final line search alpha, max atom move = 1 5.48462e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66572 | 0.66572 | 0.66572 | 0.0 | 83.45 Neigh | 0.040635 | 0.040635 | 0.040635 | 0.0 | 5.09 Comm | 0.023221 | 0.023221 | 0.023221 | 0.0 | 2.91 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.09 Other | | 0.06729 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532160 -384.35228 -384.35228 141.71487 -21.835408 35.171769 411.80825 -384.35228 0 1532200 -384.35419 -384.35419 -30.984292 -35.679712 5.7446475 -63.017811 -384.35419 0 1532300 -384.35431 -384.35431 1.2038066 1.8278914 2.8358958 -1.0523675 -384.35431 0 1532400 -384.35431 -384.35431 -0.17672146 -0.0011768991 -0.70566732 0.17667985 -384.35431 0 1532500 -384.35431 -384.35431 -0.16437457 -0.19806482 -0.21180001 -0.083258869 -384.35431 0 1532600 -384.35431 -384.35431 0.0070369237 0.068085151 0.042366545 -0.089340924 -384.35431 0 1532700 -384.35431 -384.35431 0.12672927 0.13513012 0.10271063 0.14234707 -384.35431 0 1532800 -384.35431 -384.35431 -0.0664487 -0.074168273 -0.10457914 -0.020598688 -384.35431 0 1532900 -384.35431 -384.35431 -0.00090695573 0.0023776602 0.0010219416 -0.006120469 -384.35431 0 1533000 -384.35431 -384.35431 -0.00032418649 -0.00034885883 -0.0003623518 -0.00026134884 -384.35431 0 1533100 -384.35431 -384.35431 -0.00041191609 -0.0016495644 2.8269876e-05 0.00038554627 -384.35431 0 1533200 -384.35431 -384.35431 -0.00025639249 -0.0001159319 -0.00054764759 -0.00010559799 -384.35431 0 1533300 -384.35431 -384.35431 -4.9558799e-08 1.5802982e-08 -1.2073853e-07 -4.3740846e-08 -384.35431 0 1533324 -384.35431 -384.35431 1.7454505e-08 1.6323106e-08 1.488193e-08 2.1158479e-08 -384.35431 0 Loop time of 1.2715 on 1 procs for 1164 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.352278768 -384.354307573 -384.354307573 Force two-norm initial, final = 0.513859 3.97448e-11 Force max component initial, final = 0.496504 2.5508e-11 Final line search alpha, max atom move = 1 2.5508e-11 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0967 | 1.0967 | 1.0967 | 0.0 | 86.25 Neigh | 0.026713 | 0.026713 | 0.026713 | 0.0 | 2.10 Comm | 0.03517 | 0.03517 | 0.03517 | 0.0 | 2.77 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.02 Modify | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.09 Other | | 0.1115 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19492 ave 19492 max 19492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19492 Ave neighs/atom = 168.034 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533324 -384.3235 -384.3235 113.00875 -20.629527 29.255681 330.40009 -384.3235 0 1533400 -384.3248 -384.3248 -0.74114795 -2.6351733 0.27879373 0.13293572 -384.3248 0 1533500 -384.32482 -384.32482 1.0857945 0.61915684 1.3096348 1.3285918 -384.32482 0 1533600 -384.32482 -384.32482 0.080987534 0.18894203 0.29355167 -0.2395311 -384.32482 0 1533663 -384.32482 -384.32482 0.0001303193 0.020750722 -0.005501818 -0.014857946 -384.32482 0 Loop time of 0.398136 on 1 procs for 339 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 = -384.323502621 -384.324816696 -384.324816696 Force two-norm initial, final = 0.412477 3.16394e-05 Force max component initial, final = 0.398462 2.50331e-05 Final line search alpha, max atom move = 1 2.50331e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32034 | 0.32034 | 0.32034 | 0.0 | 80.46 Neigh | 0.032191 | 0.032191 | 0.032191 | 0.0 | 8.09 Comm | 0.012539 | 0.012539 | 0.012539 | 0.0 | 3.15 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.09 Other | | 0.03267 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19500 ave 19500 max 19500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19500 Ave neighs/atom = 168.103 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533663 -384.30182 -384.30182 85.766398 -14.038823 23.35002 247.988 -384.30182 0 1533700 -384.30253 -384.30253 8.1642466 6.4414494 9.0812524 8.9700379 -384.30253 0 1533800 -384.30257 -384.30257 -1.5474749 -2.3333341 -2.3539646 0.044873928 -384.30257 0 1533900 -384.30257 -384.30257 -0.36217662 -0.28596403 -0.718093 -0.082472819 -384.30257 0 1534000 -384.30257 -384.30257 -0.39686004 -0.63371175 -0.7712347 0.21436633 -384.30257 0 1534100 -384.30257 -384.30257 0.017248944 0.029685326 -0.0029417358 0.025003241 -384.30257 0 1534158 -384.30257 -384.30257 0.00010811197 -0.00034529867 0.00096923606 -0.00029960148 -384.30257 0 Loop time of 0.536523 on 1 procs for 495 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.301820313 -384.302568384 -384.302568384 Force two-norm initial, final = 0.309596 2.38609e-06 Force max component initial, final = 0.29914 1.16934e-06 Final line search alpha, max atom move = 1 1.16934e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45402 | 0.45402 | 0.45402 | 0.0 | 84.62 Neigh | 0.021215 | 0.021215 | 0.021215 | 0.0 | 3.95 Comm | 0.015263 | 0.015263 | 0.015263 | 0.0 | 2.84 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.10 Other | | 0.04541 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534158 -384.28781 -384.28781 55.608101 -10.525972 15.218656 162.13162 -384.28781 0 1534200 -384.28813 -384.28813 -0.99546199 -0.62481854 -1.9757146 -0.38585279 -384.28813 0 1534300 -384.28815 -384.28815 -0.39990637 0.3793547 -0.51450324 -1.0645706 -384.28815 0 1534400 -384.28815 -384.28815 0.70133009 0.88393727 0.39880212 0.82125089 -384.28815 0 1534500 -384.28815 -384.28815 -0.061311911 -0.21122829 0.0017959671 0.025496591 -384.28815 0 1534600 -384.28815 -384.28815 -0.5968616 -0.90842771 -0.36254271 -0.51961438 -384.28815 0 1534700 -384.28815 -384.28815 -0.0015363417 -0.0016720629 -0.0015594636 -0.0013774985 -384.28815 0 1534800 -384.28815 -384.28815 -0.00038930615 -0.00093923313 0.00018531209 -0.00041399741 -384.28815 0 1534900 -384.28815 -384.28815 -0.00013335593 -0.00016125614 -0.00019080603 -4.8005622e-05 -384.28815 0 1534983 -384.28815 -384.28815 -1.0078583e-08 -5.6312644e-09 -1.5841161e-08 -8.7633227e-09 -384.28815 0 Loop time of 0.920552 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.287814826 -384.28814586 -384.28814586 Force two-norm initial, final = 0.202639 2.47864e-11 Force max component initial, final = 0.195608 1.9114e-11 Final line search alpha, max atom move = 1 1.9114e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79216 | 0.79216 | 0.79216 | 0.0 | 86.05 Neigh | 0.019991 | 0.019991 | 0.019991 | 0.0 | 2.17 Comm | 0.025986 | 0.025986 | 0.025986 | 0.0 | 2.82 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.10 Other | | 0.08135 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534983 -384.2807 -384.2807 28.347862 -4.0560152 7.4845859 81.615015 -384.2807 0 1535000 -384.28077 -384.28077 -9.0649192 -38.961165 2.4294047 9.3370028 -384.28077 0 1535100 -384.28078 -384.28078 -0.11705676 -0.12392782 -0.10574021 -0.12150226 -384.28078 0 1535200 -384.28078 -384.28078 -0.01648395 -0.027290554 -0.014385768 -0.0077755286 -384.28078 0 1535300 -384.28078 -384.28078 -0.00015922767 -0.001064418 -5.1992547e-05 0.00063872752 -384.28078 0 1535400 -384.28078 -384.28078 -1.7727444e-06 -1.9443844e-06 -8.6477977e-07 -2.509069e-06 -384.28078 0 1535454 -384.28078 -384.28078 -2.837138e-08 4.8269456e-08 -2.6056421e-08 -1.0732717e-07 -384.28078 0 Loop time of 0.513913 on 1 procs for 471 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 = -384.280698129 -384.280784844 -384.280784844 Force two-norm initial, final = 0.101958 1.45874e-10 Force max component initial, final = 0.098478 1.29501e-10 Final line search alpha, max atom move = 1 1.29501e-10 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43813 | 0.43813 | 0.43813 | 0.0 | 85.25 Neigh | 0.016363 | 0.016363 | 0.016363 | 0.0 | 3.18 Comm | 0.014515 | 0.014515 | 0.014515 | 0.0 | 2.82 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.10 Other | | 0.0443 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1535454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535454 -384.28083 -384.28083 -0.19035997 0.80691151 -0.80144331 -0.57654811 -384.28083 0 1535500 -384.28084 -384.28084 -0.96578028 0.0034821552 -1.8567864 -1.0440366 -384.28084 0 1535600 -384.28084 -384.28084 -1.3513663 0.058092729 -1.7900533 -2.3221382 -384.28084 0 1535700 -384.28084 -384.28084 -0.37506809 -0.30036302 -1.0385294 0.21368811 -384.28084 0 1535800 -384.28084 -384.28084 -0.11110706 -0.27092523 -0.092038265 0.029642326 -384.28084 0 1535900 -384.28084 -384.28084 -0.050825897 -0.056360172 -0.031907502 -0.064210018 -384.28084 0 1536000 -384.28084 -384.28084 0.00023160946 0.0023594578 -0.0015430158 -0.00012161366 -384.28084 0 1536046 -384.28084 -384.28084 0.002198394 -0.0030542667 0.0071501035 0.0024993452 -384.28084 0 Loop time of 0.609571 on 1 procs for 592 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 = -384.28083312 -384.280839781 -384.280839781 Force two-norm initial, final = 0.00681139 1.17356e-05 Force max component initial, final = 0.00240458 8.62795e-06 Final line search alpha, max atom move = 1 8.62795e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53774 | 0.53774 | 0.53774 | 0.0 | 88.22 Neigh | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 0.19 Comm | 0.016328 | 0.016328 | 0.016328 | 0.0 | 2.68 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.09 Other | | 0.05364 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1536046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536046 -384.28789 -384.28789 -26.934161 6.7762245 -8.6216382 -78.957068 -384.28789 0 1536100 -384.28798 -384.28798 1.3254264 0.79378826 1.5094803 1.6730105 -384.28798 0 1536200 -384.28798 -384.28798 0.54397113 0.60361358 0.59700683 0.43129298 -384.28798 0 1536300 -384.28798 -384.28798 -0.0043344924 -0.040689357 0.035171906 -0.0074860261 -384.28798 0 1536400 -384.28798 -384.28798 -0.0021016483 -0.0020540106 -0.0021135259 -0.0021374083 -384.28798 0 1536500 -384.28798 -384.28798 -2.9716925e-06 -1.9007595e-06 -3.2761391e-07 -6.686704e-06 -384.28798 0 1536590 -384.28798 -384.28798 -8.3331687e-08 -1.5070871e-07 3.1242469e-09 -1.024106e-07 -384.28798 0 Loop time of 0.595303 on 1 procs for 544 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.287891365 -384.287979163 -384.287979163 Force two-norm initial, final = 0.0991632 2.20709e-10 Force max component initial, final = 0.0952765 1.81844e-10 Final line search alpha, max atom move = 1 1.81844e-10 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51665 | 0.51665 | 0.51665 | 0.0 | 86.79 Neigh | 0.0094163 | 0.0094163 | 0.0094163 | 0.0 | 1.58 Comm | 0.016317 | 0.016317 | 0.016317 | 0.0 | 2.74 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.10 Other | | 0.05223 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536590 -384.30255 -384.30255 -55.625471 8.6539385 -15.733516 -159.79684 -384.30255 0 1536600 -384.30277 -384.30277 -41.292807 -62.749673 -32.020739 -29.108009 -384.30277 0 1536700 -384.30288 -384.30288 -4.9330795 -7.4513723 -2.6115258 -4.7363405 -384.30288 0 1536800 -384.30288 -384.30288 0.5514599 -0.11749494 0.71103677 1.0608379 -384.30288 0 1536900 -384.30288 -384.30288 0.031769551 0.025056336 0.0048347517 0.065417566 -384.30288 0 1537000 -384.30288 -384.30288 0.22980725 0.40181331 0.13204895 0.1555595 -384.30288 0 1537100 -384.30288 -384.30288 0.0011072192 0.0069120354 -0.0010056974 -0.0025846804 -384.30288 0 1537200 -384.30288 -384.30288 0.00034799253 -0.00058451865 -0.00055042987 0.0021789261 -384.30288 0 1537267 -384.30288 -384.30288 -6.4166244e-05 0.00021001705 -0.0014447194 0.0010422036 -384.30288 0 Loop time of 0.732924 on 1 procs for 677 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 = -384.302546186 -384.302878446 -384.302878446 Force two-norm initial, final = 0.199522 2.18537e-06 Force max component initial, final = 0.192814 1.74304e-06 Final line search alpha, max atom move = 1 1.74304e-06 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62439 | 0.62439 | 0.62439 | 0.0 | 85.19 Neigh | 0.022868 | 0.022868 | 0.022868 | 0.0 | 3.12 Comm | 0.020777 | 0.020777 | 0.020777 | 0.0 | 2.83 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.09 Other | | 0.06405 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537267 -384.32484 -384.32484 -83.39648 12.393549 -24.553208 -238.02978 -384.32484 0 1537300 -384.32552 -384.32552 -9.8336731 -7.9084899 -13.541395 -8.0511343 -384.32552 0 1537363 -384.32592 -384.32592 0.064939199 -3.7468111 1.9183612 2.0232675 -384.32592 0 Loop time of 0.130147 on 1 procs for 96 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 = -384.324844048 -384.325917466 -384.325917466 Force two-norm initial, final = 0.297173 0.00571948 Force max component initial, final = 0.287177 0.0045193 Final line search alpha, max atom move = 0.000244141 1.10334e-06 Iterations, force evaluations = 96 215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10358 | 0.10358 | 0.10358 | 0.0 | 79.59 Neigh | 0.011688 | 0.011688 | 0.011688 | 0.0 | 8.98 Comm | 0.0041089 | 0.0041089 | 0.0041089 | 0.0 | 3.16 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.08 Other | | 0.01064 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 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 : 1537363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537363 -384.35423 -384.35423 -106.1297 13.885063 -26.257903 -306.01625 -384.35423 0 1537400 -384.35544 -384.35544 2.4332088 -37.229894 17.67231 26.85721 -384.35544 0 1537500 -384.35553 -384.35553 -1.6662313 -0.054262082 -3.1285654 -1.8158665 -384.35553 0 1537600 -384.35553 -384.35553 -1.1259044 -2.0267393 -1.0754292 -0.27554475 -384.35553 0 1537700 -384.35553 -384.35553 -0.84768843 -1.8592919 -0.1626112 -0.52116219 -384.35553 0 1537800 -384.35553 -384.35553 0.20814931 -0.046344054 0.40884482 0.26194716 -384.35553 0 1537900 -384.35553 -384.35553 0.27066228 0.04877619 0.4512416 0.31196905 -384.35553 0 1538000 -384.35553 -384.35553 0.20238156 0.12614379 0.39691108 0.084089818 -384.35553 0 1538100 -384.35553 -384.35553 -0.35741661 -0.64872659 -0.43866015 0.015136929 -384.35553 0 1538200 -384.35553 -384.35553 0.0015208629 0.0012065571 0.0019859284 0.0013701033 -384.35553 0 1538300 -384.35553 -384.35553 -7.9040151e-06 -1.3828881e-05 5.5121128e-06 -1.5395277e-05 -384.35553 0 1538400 -384.35553 -384.35553 1.0558829e-07 -1.0625854e-06 1.0138192e-06 3.6553114e-07 -384.35553 0 1538498 -384.35553 -384.35553 -3.3702897e-08 -1.0179302e-07 -7.5236394e-08 7.5920727e-08 -384.35553 0 Loop time of 1.29932 on 1 procs for 1135 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.354229484 -384.355531599 -384.355531599 Force two-norm initial, final = 0.381717 1.78968e-10 Force max component initial, final = 0.369135 1.22751e-10 Final line search alpha, max atom move = 1 1.22751e-10 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1124 | 1.1124 | 1.1124 | 0.0 | 85.62 Neigh | 0.031749 | 0.031749 | 0.031749 | 0.0 | 2.44 Comm | 0.036674 | 0.036674 | 0.036674 | 0.0 | 2.82 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.0012944 | 0.0012944 | 0.0012944 | 0.0 | 0.10 Other | | 0.1169 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538498 -384.39102 -384.39102 -131.27001 17.614399 -33.572722 -377.85172 -384.39102 0 1538500 -384.39113 -384.39113 -33.669978 -47.447733 -52.976636 -0.5855639 -384.39113 0 1538600 -384.39292 -384.39292 6.0425333 8.7214854 9.0471368 0.35897774 -384.39292 0 1538700 -384.39293 -384.39293 -1.9411723 -0.38314275 -1.7864368 -3.6539372 -384.39293 0 1538800 -384.39293 -384.39293 -0.51334166 -0.66706162 0.22875422 -1.1017176 -384.39293 0 1538900 -384.39293 -384.39293 0.11328858 0.067022531 0.15586283 0.11698039 -384.39293 0 1539000 -384.39293 -384.39293 0.001508928 0.0022255102 -0.0049001068 0.0072013807 -384.39293 0 1539100 -384.39293 -384.39293 0.0040712729 -0.00042927232 0.0088948571 0.003748234 -384.39293 0 1539200 -384.39293 -384.39293 0.00061116263 0.0004027282 0.00033384202 0.0010969177 -384.39293 0 1539215 -384.39293 -384.39293 -0.0045614263 -0.0044299287 -0.0044539058 -0.0048004443 -384.39293 0 Loop time of 0.791426 on 1 procs for 717 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.391016286 -384.39293451 -384.39293451 Force two-norm initial, final = 0.471319 9.65316e-06 Force max component initial, final = 0.455684 5.78976e-06 Final line search alpha, max atom move = 1 5.78976e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66152 | 0.66152 | 0.66152 | 0.0 | 83.59 Neigh | 0.038995 | 0.038995 | 0.038995 | 0.0 | 4.93 Comm | 0.022849 | 0.022849 | 0.022849 | 0.0 | 2.89 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.10 Other | | 0.06712 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539215 -384.43517 -384.43517 -153.61297 17.062258 -36.649398 -441.25177 -384.43517 0 1539300 -384.4378 -384.4378 -14.382634 -1.547071 -11.016665 -30.584166 -384.4378 0 1539400 -384.43783 -384.43783 -1.0603506 -2.5071026 -0.91849584 0.24454657 -384.43783 0 1539500 -384.43783 -384.43783 0.45849011 -0.55988865 0.41949809 1.5158609 -384.43783 0 1539600 -384.43783 -384.43783 -0.0038408143 -0.0017332642 -0.014377626 0.0045884477 -384.43783 0 1539700 -384.43783 -384.43783 -0.0035745649 0.029883672 -0.040802108 0.00019474197 -384.43783 0 1539800 -384.43783 -384.43783 0.0013032543 0.0017744215 0.00084317049 0.0012921709 -384.43783 0 1539829 -384.43783 -384.43783 -0.0093610526 0.0029080798 -0.018863587 -0.012127651 -384.43783 0 Loop time of 0.707337 on 1 procs for 614 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.435173371 -384.437831422 -384.437831422 Force two-norm initial, final = 0.55013 2.75313e-05 Force max component initial, final = 0.531998 2.27366e-05 Final line search alpha, max atom move = 1 2.27366e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58476 | 0.58476 | 0.58476 | 0.0 | 82.67 Neigh | 0.039469 | 0.039469 | 0.039469 | 0.0 | 5.58 Comm | 0.021196 | 0.021196 | 0.021196 | 0.0 | 3.00 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.10 Other | | 0.06108 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539829 -384.48652 -384.48652 -173.65827 12.918912 -37.450651 -496.44308 -384.48652 0 1539900 -384.48989 -384.48989 -2.6677549 -8.5005328 -3.4820775 3.9793457 -384.48989 0 1540000 -384.48994 -384.48994 0.73293207 0.49810015 1.1119817 0.58871439 -384.48994 0 1540100 -384.48994 -384.48994 0.66753068 0.78900368 0.73337414 0.48021423 -384.48994 0 1540200 -384.48994 -384.48994 0.10171897 0.2856424 -0.20271988 0.2222344 -384.48994 0 1540300 -384.48994 -384.48994 0.18530106 0.16630774 0.4884407 -0.098845262 -384.48994 0 1540400 -384.48994 -384.48994 0.41849574 0.54713732 0.57569819 0.13265171 -384.48994 0 1540500 -384.48994 -384.48994 0.031459922 0.069658099 0.024340714 0.00038095286 -384.48994 0 1540600 -384.48994 -384.48994 0.0018693056 -0.00049106071 0.0057902938 0.00030868381 -384.48994 0 1540700 -384.48994 -384.48994 1.0341702e-07 7.9629307e-06 -1.0047624e-06 -6.6479172e-06 -384.48994 0 1540800 -384.48994 -384.48994 -1.8608188e-08 -1.9423839e-08 -1.0070399e-08 -2.6330326e-08 -384.48994 0 1540854 -384.48994 -384.48994 -8.4783352e-10 1.5817028e-09 -8.8927752e-10 -3.2359258e-09 -384.48994 0 Loop time of 1.11109 on 1 procs for 1025 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.486516791 -384.489937832 -384.489937832 Force two-norm initial, final = 0.618581 5.99313e-12 Force max component initial, final = 0.598352 3.90074e-12 Final line search alpha, max atom move = 1 3.90074e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94165 | 0.94165 | 0.94165 | 0.0 | 84.75 Neigh | 0.037924 | 0.037924 | 0.037924 | 0.0 | 3.41 Comm | 0.03265 | 0.03265 | 0.03265 | 0.0 | 2.94 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.10 Other | | 0.09757 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540854 -384.54408 -384.54408 -188.88916 6.9181475 -34.442747 -539.14289 -384.54408 0 1540900 -384.54801 -384.54801 5.7266189 5.2605856 2.8195291 9.0997419 -384.54801 0 1541000 -384.54818 -384.54818 2.8371264 3.1632212 2.8334616 2.5146963 -384.54818 0 1541100 -384.54818 -384.54818 0.32331654 0.5242248 -0.079268548 0.52499336 -384.54818 0 1541200 -384.54818 -384.54818 -0.15331306 0.099638485 -0.063776807 -0.49580086 -384.54818 0 1541300 -384.54818 -384.54818 0.10312172 0.32484504 0.16473617 -0.18021606 -384.54818 0 1541400 -384.54818 -384.54818 0.045884898 -0.08867385 0.082701782 0.14362676 -384.54818 0 1541500 -384.54818 -384.54818 0.060464608 0.14843711 0.040705395 -0.0077486776 -384.54818 0 1541600 -384.54818 -384.54818 -0.0073179719 -0.016645162 -0.034638927 0.029330173 -384.54818 0 1541700 -384.54818 -384.54818 -4.4532594e-05 -1.7745188e-05 -9.9255965e-05 -1.6596628e-05 -384.54818 0 1541800 -384.54818 -384.54818 -3.8122582e-05 -0.00012331743 -6.5020261e-05 7.3969941e-05 -384.54818 0 1541900 -384.54818 -384.54818 -1.1465875e-07 -2.6795797e-07 -9.5929825e-08 1.991155e-08 -384.54818 0 1541922 -384.54818 -384.54818 -1.9268724e-09 -1.8555579e-09 -1.7480855e-09 -2.1769737e-09 -384.54818 0 Loop time of 1.13089 on 1 procs for 1068 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.544077346 -384.548182372 -384.548182372 Force two-norm initial, final = 0.67142 6.87612e-11 Force max component initial, final = 0.649593 1.82707e-11 Final line search alpha, max atom move = 1 1.82707e-11 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96568 | 0.96568 | 0.96568 | 0.0 | 85.39 Neigh | 0.033073 | 0.033073 | 0.033073 | 0.0 | 2.92 Comm | 0.032185 | 0.032185 | 0.032185 | 0.0 | 2.85 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 0.10 Other | | 0.09861 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541922 -384.60638 -384.60638 -198.32108 -3.2773874 -26.939008 -564.74683 -384.60638 0 1542000 -384.61087 -384.61087 1.9713551 10.577722 6.787006 -11.450662 -384.61087 0 1542100 -384.61096 -384.61096 -0.028851512 -1.6516859 -0.77701627 2.3421476 -384.61096 0 1542200 -384.61096 -384.61096 0.34488292 0.20975123 -0.012999808 0.83789734 -384.61096 0 1542300 -384.61096 -384.61096 1.1461393 1.5196717 0.85264466 1.0661016 -384.61096 0 1542400 -384.61096 -384.61096 -0.029632876 -0.030206448 -0.026275815 -0.032416365 -384.61096 0 1542500 -384.61096 -384.61096 -0.00024151548 2.1124747e-05 -0.00066254525 -8.3125932e-05 -384.61096 0 1542573 -384.61096 -384.61096 3.0065325e-08 3.2913348e-07 3.1176017e-07 -5.5069768e-07 -384.61096 0 Loop time of 0.751157 on 1 procs for 651 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.606379053 -384.610961992 -384.610961992 Force two-norm initial, final = 0.703047 1.92176e-09 Force max component initial, final = 0.680195 6.63413e-10 Final line search alpha, max atom move = 1 6.63413e-10 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61727 | 0.61727 | 0.61727 | 0.0 | 82.18 Neigh | 0.04664 | 0.04664 | 0.04664 | 0.0 | 6.21 Comm | 0.022786 | 0.022786 | 0.022786 | 0.0 | 3.03 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.09 Other | | 0.06365 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 101 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542573 -384.67105 -384.67105 -199.88917 -18.437527 -13.793906 -567.43608 -384.67105 0 1542600 -384.67538 -384.67538 21.258825 15.887621 2.801525 45.087328 -384.67538 0 1542700 -384.67574 -384.67574 2.9373783 3.9215155 1.9776689 2.9129505 -384.67574 0 1542800 -384.67575 -384.67575 0.98001147 0.52645663 0.47396196 1.9396158 -384.67575 0 1542900 -384.67576 -384.67576 0.45239494 1.4178351 -0.50644591 0.44579561 -384.67576 0 1543000 -384.67576 -384.67576 0.0020264093 -0.0019444635 -0.0050869194 0.013110611 -384.67576 0 1543100 -384.67576 -384.67576 0.030132083 0.031426924 0.019055088 0.039914237 -384.67576 0 1543200 -384.67576 -384.67576 -0.0016395325 -0.0010105874 -0.007967855 0.0040598447 -384.67576 0 1543300 -384.67576 -384.67576 -0.0028504563 -0.0033010434 -0.0023723964 -0.0028779291 -384.67576 0 1543400 -384.67576 -384.67576 -1.346568e-06 -7.4742945e-07 -3.6050011e-06 3.1272654e-07 -384.67576 0 1543500 -384.67576 -384.67576 -2.3503938e-08 -3.3609234e-08 -1.0453866e-08 -2.6448714e-08 -384.67576 0 1543530 -384.67576 -384.67576 -6.464474e-09 -8.0131225e-09 3.7467988e-09 -1.5127098e-08 -384.67576 0 Loop time of 1.01694 on 1 procs for 957 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.671050614 -384.675755515 -384.675755515 Force two-norm initial, final = 0.706618 2.13723e-11 Force max component initial, final = 0.683184 1.82172e-11 Final line search alpha, max atom move = 1 1.82172e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86069 | 0.86069 | 0.86069 | 0.0 | 84.64 Neigh | 0.037357 | 0.037357 | 0.037357 | 0.0 | 3.67 Comm | 0.029216 | 0.029216 | 0.029216 | 0.0 | 2.87 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.10 Other | | 0.08841 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543530 -384.73468 -384.73468 -191.45034 -38.861727 5.8785438 -541.36782 -384.73468 0 1543600 -384.73898 -384.73898 -4.2268706 -9.4445341 25.580766 -28.816844 -384.73898 0 1543700 -384.73903 -384.73903 -0.33769029 -1.6738943 0.44859289 0.21223058 -384.73903 0 1543800 -384.73903 -384.73903 -0.19972672 -0.23321053 -0.37871028 0.012740645 -384.73903 0 1543900 -384.73903 -384.73903 -0.0065412346 -0.0026063297 0.0089748085 -0.025992183 -384.73903 0 1544000 -384.73903 -384.73903 -0.0027471854 -0.029371025 0.015274404 0.0058550648 -384.73903 0 1544100 -384.73903 -384.73903 7.5599804e-07 -8.3426103e-06 1.1027512e-05 -4.1690749e-07 -384.73903 0 1544200 -384.73903 -384.73903 1.8556489e-08 -4.5446031e-08 1.029105e-07 -1.7950005e-09 -384.73903 0 1544238 -384.73903 -384.73903 9.3159967e-09 7.695417e-09 1.3252195e-08 7.000378e-09 -384.73903 0 Loop time of 0.726164 on 1 procs for 708 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.734681651 -384.739030266 -384.739030266 Force two-norm initial, final = 0.675773 2.21555e-11 Force max component initial, final = 0.651569 1.59437e-11 Final line search alpha, max atom move = 1 1.59437e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60996 | 0.60996 | 0.60996 | 0.0 | 84.00 Neigh | 0.032377 | 0.032377 | 0.032377 | 0.0 | 4.46 Comm | 0.021465 | 0.021465 | 0.021465 | 0.0 | 2.96 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.09 Other | | 0.06156 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544238 -384.79314 -384.79314 -172.17327 -64.161014 32.077614 -484.43642 -384.79314 0 1544300 -384.79655 -384.79655 5.0730198 8.4050075 15.762921 -8.9488686 -384.79655 0 1544400 -384.79699 -384.79699 -0.94945297 -3.7449434 0.93263827 -0.036053764 -384.79699 0 1544500 -384.79699 -384.79699 -0.77943502 -0.37677733 -1.2307683 -0.73075947 -384.79699 0 1544600 -384.79699 -384.79699 -0.16866209 -0.16600373 -0.13236661 -0.20761595 -384.79699 0 1544700 -384.79699 -384.79699 0.0045250647 0.0037767999 0.0084156014 0.0013827928 -384.79699 0 1544769 -384.79699 -384.79699 -0.022326509 -0.024408849 -0.01787938 -0.024691298 -384.79699 0 Loop time of 0.600909 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 = -384.793139589 -384.796993358 -384.796993358 Force two-norm initial, final = 0.609695 4.94351e-05 Force max component initial, final = 0.582863 2.97157e-05 Final line search alpha, max atom move = 1 2.97157e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49654 | 0.49654 | 0.49654 | 0.0 | 82.63 Neigh | 0.034932 | 0.034932 | 0.034932 | 0.0 | 5.81 Comm | 0.017788 | 0.017788 | 0.017788 | 0.0 | 2.96 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.10 Other | | 0.05097 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544769 -384.84241 -384.84241 -142.32049 -96.475097 63.677682 -394.16405 -384.84241 0 1544800 -384.84465 -384.84465 72.524117 43.622685 120.25006 53.699611 -384.84465 0 1544900 -384.84493 -384.84493 -11.463887 -9.870636 -12.337808 -12.183217 -384.84493 0 1545000 -384.84527 -384.84527 0.46027443 0.079392888 0.57647952 0.72495087 -384.84527 0 1545100 -384.84527 -384.84527 0.50748024 0.51602698 0.90944709 0.09696666 -384.84527 0 1545200 -384.84527 -384.84527 0.15684859 0.41534154 -0.073815478 0.1290197 -384.84527 0 1545300 -384.84527 -384.84527 0.15163653 0.27451531 0.14025634 0.040137928 -384.84527 0 1545400 -384.84527 -384.84527 0.043852044 0.075275882 0.036581817 0.019698435 -384.84527 0 1545500 -384.84527 -384.84527 -0.0020223012 -0.0090072512 0.0050699018 -0.0021295543 -384.84527 0 1545600 -384.84527 -384.84527 0.00018163771 0.00029651712 0.00044146389 -0.00019306788 -384.84527 0 1545700 -384.84527 -384.84527 -3.5308243e-06 -6.3411187e-06 -1.1823995e-06 -3.0689547e-06 -384.84527 0 1545800 -384.84527 -384.84527 2.3924348e-08 1.9436337e-08 3.5884429e-08 1.6452278e-08 -384.84527 0 1545900 -384.84527 -384.84527 -2.3370617e-08 -3.4466804e-08 -6.6393965e-09 -2.9005651e-08 -384.84527 0 1545901 -384.84527 -384.84527 4.4996195e-09 2.0353849e-09 1.7435303e-08 -5.9718293e-09 -384.84527 0 Loop time of 1.28832 on 1 procs for 1132 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.842413467 -384.845274933 -384.845274933 Force two-norm initial, final = 0.51073 2.30484e-11 Force max component initial, final = 0.47412 2.09633e-11 Final line search alpha, max atom move = 1 2.09633e-11 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0936 | 1.0936 | 1.0936 | 0.0 | 84.88 Neigh | 0.042393 | 0.042393 | 0.042393 | 0.0 | 3.29 Comm | 0.036887 | 0.036887 | 0.036887 | 0.0 | 2.86 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.02 Modify | 0.0012386 | 0.0012386 | 0.0012386 | 0.0 | 0.10 Other | | 0.114 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 81 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545901 -384.87768 -384.87768 -100.06955 -123.00505 97.954197 -275.1578 -384.87768 0 1546000 -384.87885 -384.87885 -14.535536 -20.477778 -9.8357083 -13.29312 -384.87885 0 1546100 -384.87886 -384.87886 -0.70479465 0.16039539 -2.1308054 -0.14397396 -384.87886 0 1546200 -384.87886 -384.87886 -1.3853077 -1.9513812 -0.27932455 -1.9252173 -384.87886 0 1546300 -384.87886 -384.87886 0.028919668 0.15069678 0.43969523 -0.50363301 -384.87886 0 1546400 -384.87886 -384.87886 0.013969185 0.00098199143 -0.023529664 0.064455227 -384.87886 0 1546457 -384.87886 -384.87886 -0.00060149258 -0.0010934062 -0.0016671584 0.00095608688 -384.87886 0 Loop time of 0.591801 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 = -384.877678123 -384.878859156 -384.878859156 Force two-norm initial, final = 0.392089 4.51719e-06 Force max component initial, final = 0.330903 2.00411e-06 Final line search alpha, max atom move = 1 2.00411e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49079 | 0.49079 | 0.49079 | 0.0 | 82.93 Neigh | 0.033862 | 0.033862 | 0.033862 | 0.0 | 5.72 Comm | 0.017353 | 0.017353 | 0.017353 | 0.0 | 2.93 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.09 Other | | 0.04914 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546457 -384.8961 -384.8961 -52.809874 -143.42552 129.75115 -144.75525 -384.8961 0 1546500 -384.89646 -384.89646 -1.0867262 -1.6065805 -2.0134706 0.3598726 -384.89646 0 1546600 -384.89648 -384.89648 1.5692728 3.8504522 4.8784534 -4.0210873 -384.89648 0 1546700 -384.89648 -384.89648 0.10484044 0.068839537 0.15059968 0.095082087 -384.89648 0 1546719 -384.89648 -384.89648 -0.11440276 -0.10897885 -0.13622519 -0.09800423 -384.89648 0 Loop time of 0.285221 on 1 procs for 262 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.896100275 -384.89647571 -384.89647571 Force two-norm initial, final = 0.294744 0.000257979 Force max component initial, final = 0.174058 0.000163739 Final line search alpha, max atom move = 1 0.000163739 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2339 | 0.2339 | 0.2339 | 0.0 | 82.01 Neigh | 0.018363 | 0.018363 | 0.018363 | 0.0 | 6.44 Comm | 0.00859 | 0.00859 | 0.00859 | 0.0 | 3.01 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.10 Other | | 0.02403 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19562 ave 19562 max 19562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19562 Ave neighs/atom = 168.638 Neighbor list builds = 37 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 : 1546719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546719 -384.89887 -384.89887 -7.5846707 -156.77113 153.90846 -19.891349 -384.89887 0 1546800 -384.89895 -384.89895 0.11867429 0.94230413 3.2824813 -3.8687626 -384.89895 0 1546900 -384.89895 -384.89895 -0.042332351 0.23169841 -0.10841846 -0.25027701 -384.89895 0 1547000 -384.89895 -384.89895 -0.016684423 0.02512132 0.03961142 -0.11478601 -384.89895 0 1547100 -384.89895 -384.89895 -0.0059061344 0.0063948219 -0.0033687039 -0.020744521 -384.89895 0 1547200 -384.89895 -384.89895 -0.028906245 -0.049242338 -0.026978173 -0.010498223 -384.89895 0 1547270 -384.89895 -384.89895 -0.00028427067 -0.0012472704 0.00055404761 -0.00015958924 -384.89895 0 Loop time of 0.594684 on 1 procs for 551 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.898874813 -384.898953871 -384.898953871 Force two-norm initial, final = 0.265545 2.52064e-06 Force max component initial, final = 0.188492 1.50008e-06 Final line search alpha, max atom move = 1 1.50008e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51909 | 0.51909 | 0.51909 | 0.0 | 87.29 Neigh | 0.0054677 | 0.0054677 | 0.0054677 | 0.0 | 0.92 Comm | 0.016236 | 0.016236 | 0.016236 | 0.0 | 2.73 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.11 Other | | 0.05313 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 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 : 1547270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547270 -384.88893 -384.88893 30.484231 -159.32308 167.21305 83.56272 -384.88893 0 1547300 -384.88909 -384.88909 -5.9444915 1.2146043 -13.792528 -5.2555509 -384.88909 0 1547400 -384.8891 -384.8891 0.059269434 0.15216272 -0.10408017 0.12972575 -384.8891 0 1547500 -384.8891 -384.8891 0.13532474 0.1265703 0.15511144 0.12429249 -384.8891 0 1547600 -384.8891 -384.8891 0.011123292 -0.0050298153 -0.037412029 0.075811722 -384.8891 0 1547700 -384.8891 -384.8891 -0.0001384952 0.00021670634 0.00036930884 -0.0010015008 -384.8891 0 1547800 -384.8891 -384.8891 9.3701551e-07 1.875688e-06 3.5576493e-07 5.795936e-07 -384.8891 0 1547841 -384.8891 -384.8891 -6.7211533e-07 1.2596559e-06 -1.5817837e-08 -3.260184e-06 -384.8891 0 Loop time of 0.638085 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 = -384.888929984 -384.889100981 -384.889100981 Force two-norm initial, final = 0.296764 4.29125e-09 Force max component initial, final = 0.201045 3.91961e-09 Final line search alpha, max atom move = 1 3.91961e-09 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55299 | 0.55299 | 0.55299 | 0.0 | 86.66 Neigh | 0.0093672 | 0.0093672 | 0.0093672 | 0.0 | 1.47 Comm | 0.017737 | 0.017737 | 0.017737 | 0.0 | 2.78 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.10 Other | | 0.05723 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1547841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547841 -384.89721 -384.89721 -24.639642 -7.9859146 2.0343033 -67.967314 -384.89721 0 1547900 -384.89728 -384.89728 -0.99851213 -3.7490532 -0.93125366 1.6847705 -384.89728 0 1548000 -384.89728 -384.89728 -0.15468475 -0.54458122 -0.11575424 0.19628119 -384.89728 0 1548100 -384.89728 -384.89728 -0.069687051 -0.14441499 0.11120402 -0.17585019 -384.89728 0 1548200 -384.89728 -384.89728 0.0091826847 0.096973804 -0.10874222 0.039316472 -384.89728 0 1548300 -384.89728 -384.89728 -0.00042320502 -0.00017496674 -0.00060129111 -0.0004933572 -384.89728 0 1548400 -384.89728 -384.89728 2.4498675e-06 2.7232587e-06 3.0987133e-06 1.5276305e-06 -384.89728 0 1548486 -384.89728 -384.89728 -1.4770768e-08 -2.0797336e-08 -9.8581149e-09 -1.3656852e-08 -384.89728 0 Loop time of 0.691563 on 1 procs for 645 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 = -384.897213378 -384.897282324 -384.897282324 Force two-norm initial, final = 0.0854242 3.89854e-11 Force max component initial, final = 0.0817223 2.50053e-11 Final line search alpha, max atom move = 1 2.50053e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59538 | 0.59538 | 0.59538 | 0.0 | 86.09 Neigh | 0.013605 | 0.013605 | 0.013605 | 0.0 | 1.97 Comm | 0.019819 | 0.019819 | 0.019819 | 0.0 | 2.87 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.10 Other | | 0.06194 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 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 : 1548486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548486 -384.87982 -384.87982 53.745435 -155.23334 171.45379 145.01586 -384.87982 0 1548500 -384.88013 -384.88013 1.8589209 -23.146532 16.875442 11.847853 -384.88013 0 1548600 -384.88018 -384.88018 -0.055383056 0.010044124 -0.066789321 -0.10940397 -384.88018 0 1548700 -384.88018 -384.88018 -0.46410111 -0.40678003 -0.8029536 -0.18256969 -384.88018 0 1548800 -384.88018 -384.88018 -0.30203922 -0.27025235 -0.46915992 -0.16670539 -384.88018 0 1548900 -384.88018 -384.88018 0.018399758 0.026376277 0.028541726 0.00028126942 -384.88018 0 1548983 -384.88018 -384.88018 -0.021698631 -0.021038618 -0.026856383 -0.017200892 -384.88018 0 Loop time of 0.559063 on 1 procs for 497 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 = -384.879821073 -384.880181875 -384.880181875 Force two-norm initial, final = 0.331859 4.63635e-05 Force max component initial, final = 0.206145 3.22844e-05 Final line search alpha, max atom move = 1 3.22844e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.472 | 0.472 | 0.472 | 0.0 | 84.43 Neigh | 0.020445 | 0.020445 | 0.020445 | 0.0 | 3.66 Comm | 0.016406 | 0.016406 | 0.016406 | 0.0 | 2.93 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.09 Other | | 0.04956 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548983 -384.85814 -384.85814 68.5163 -139.3263 160.89188 183.98332 -384.85814 0 1549000 -384.85859 -384.85859 50.229885 23.856573 29.27625 97.556832 -384.85859 0 1549100 -384.85866 -384.85866 -2.7577936 -2.3069508 -0.5783002 -5.3881299 -384.85866 0 1549200 -384.85866 -384.85866 0.048856185 0.048861471 0.082482359 0.015224727 -384.85866 0 1549300 -384.85866 -384.85866 0.056070343 -0.030222608 0.11135959 0.087074049 -384.85866 0 1549400 -384.85866 -384.85866 8.6259577e-06 -0.0002734124 0.00028448107 1.4809198e-05 -384.85866 0 1549492 -384.85866 -384.85866 6.7646142e-09 1.5264953e-08 8.3687022e-09 -3.3398128e-09 -384.85866 0 Loop time of 0.547135 on 1 procs for 509 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.858136743 -384.858658232 -384.858658232 Force two-norm initial, final = 0.343833 3.51335e-11 Force max component initial, final = 0.221225 1.83622e-11 Final line search alpha, max atom move = 1 1.83622e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46134 | 0.46134 | 0.46134 | 0.0 | 84.32 Neigh | 0.020158 | 0.020158 | 0.020158 | 0.0 | 3.68 Comm | 0.016344 | 0.016344 | 0.016344 | 0.0 | 2.99 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.10 Other | | 0.04865 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549492 -384.83529 -384.83529 74.085696 -114.59893 143.3859 193.47012 -384.83529 0 1549500 -384.8357 -384.8357 8.4149232 24.507062 14.084779 -13.347071 -384.8357 0 1549600 -384.83584 -384.83584 -1.82089 -1.8224462 -3.9812833 0.34105945 -384.83584 0 1549700 -384.83584 -384.83584 0.67003928 0.61905926 0.85092908 0.54012949 -384.83584 0 1549800 -384.83584 -384.83584 0.064925302 0.20820372 0.057780652 -0.071208462 -384.83584 0 1549900 -384.83584 -384.83584 0.084836849 0.095719734 0.074099281 0.084691531 -384.83584 0 1550000 -384.83584 -384.83584 0.00043034058 6.9529175e-05 0.0011687138 5.2778716e-05 -384.83584 0 1550100 -384.83584 -384.83584 4.8100928e-07 8.647234e-06 -4.1328933e-07 -6.7909168e-06 -384.83584 0 1550200 -384.83584 -384.83584 1.1465687e-07 1.5806279e-07 9.6666088e-08 8.924174e-08 -384.83584 0 1550274 -384.83584 -384.83584 -9.091777e-09 6.6840032e-09 6.2947757e-10 -3.4588812e-08 -384.83584 0 Loop time of 0.867112 on 1 procs for 782 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.835289437 -384.835836333 -384.835836333 Force two-norm initial, final = 0.327009 4.52265e-11 Force max component initial, final = 0.232653 4.159e-11 Final line search alpha, max atom move = 1 4.159e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73982 | 0.73982 | 0.73982 | 0.0 | 85.32 Neigh | 0.023661 | 0.023661 | 0.023661 | 0.0 | 2.73 Comm | 0.025209 | 0.025209 | 0.025209 | 0.0 | 2.91 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.10 Other | | 0.07736 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274 ave 4274 max 4274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 50 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550274 -384.81462 -384.81462 68.322977 -88.411162 117.17002 176.21007 -384.81462 0 1550300 -384.81503 -384.81503 13.125847 19.236619 6.3904566 13.750465 -384.81503 0 1550400 -384.81507 -384.81507 -0.077868533 0.036935457 -0.4554878 0.18494675 -384.81507 0 1550500 -384.81507 -384.81507 -0.037507909 -0.06421608 -0.17059272 0.12228508 -384.81507 0 1550600 -384.81507 -384.81507 -0.0048157747 0.0058219323 -0.031561817 0.011292561 -384.81507 0 1550700 -384.81507 -384.81507 0.0016812356 -0.00115302 0.0072685797 -0.0010718528 -384.81507 0 1550800 -384.81507 -384.81507 -1.8275836e-06 8.6962761e-06 5.7706327e-06 -1.994966e-05 -384.81507 0 1550900 -384.81507 -384.81507 -5.5781256e-06 -4.1851987e-06 -5.6285973e-06 -6.9205809e-06 -384.81507 0 1551000 -384.81507 -384.81507 9.8842674e-10 1.3580945e-09 2.4287481e-09 -8.2156231e-10 -384.81507 0 1551041 -384.81507 -384.81507 -7.4429423e-10 -1.0696494e-09 -1.1744774e-09 1.1244156e-11 -384.81507 0 Loop time of 0.858478 on 1 procs for 767 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.81462455 -384.815065398 -384.815065398 Force two-norm initial, final = 0.281753 3.23178e-12 Force max component initial, final = 0.211919 1.41247e-12 Final line search alpha, max atom move = 1 1.41247e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72966 | 0.72966 | 0.72966 | 0.0 | 84.99 Neigh | 0.026206 | 0.026206 | 0.026206 | 0.0 | 3.05 Comm | 0.025153 | 0.025153 | 0.025153 | 0.0 | 2.93 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.09 Other | | 0.07646 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551041 -384.79915 -384.79915 51.462021 -65.147665 84.026568 135.50716 -384.79915 0 1551100 -384.7994 -384.7994 -0.3073009 1.1716344 -2.0097542 -0.083782919 -384.7994 0 1551200 -384.79941 -384.79941 1.109717 0.27017001 -0.6969582 3.7559391 -384.79941 0 1551300 -384.79941 -384.79941 0.83831847 1.8590206 0.18021685 0.47571791 -384.79941 0 1551400 -384.79941 -384.79941 -2.9423089 -0.27380807 -6.5046742 -2.0484443 -384.79941 0 1551500 -384.79941 -384.79941 0.037747537 -0.0069030125 0.1314867 -0.01134108 -384.79941 0 1551600 -384.79941 -384.79941 0.0083400336 0.010234538 0.004487929 0.010297634 -384.79941 0 1551602 -384.79941 -384.79941 -6.0425269e-05 -0.00020909931 0.0007039306 -0.0006761071 -384.79941 0 Loop time of 0.596918 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 = -384.799145831 -384.799409423 -384.799409423 Force two-norm initial, final = 0.211908 2.53668e-06 Force max component initial, final = 0.162983 8.46663e-07 Final line search alpha, max atom move = 1 8.46663e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50897 | 0.50897 | 0.50897 | 0.0 | 85.27 Neigh | 0.017012 | 0.017012 | 0.017012 | 0.0 | 2.85 Comm | 0.017431 | 0.017431 | 0.017431 | 0.0 | 2.92 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.10 Other | | 0.05281 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1551602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551602 -384.78956 -384.78956 32.166264 -39.197456 52.088277 83.607971 -384.78956 0 1551700 -384.78966 -384.78966 -1.3607508 -0.79896875 -0.39802331 -2.8852604 -384.78966 0 1551800 -384.78966 -384.78966 -1.1008799 -1.4536864 -1.4714085 -0.3775448 -384.78966 0 1551900 -384.78966 -384.78966 -0.76733112 -0.57257033 -0.99590627 -0.73351677 -384.78966 0 1552000 -384.78967 -384.78967 0.094111754 0.075647905 0.096950739 0.10973662 -384.78967 0 1552100 -384.78967 -384.78967 0.027457721 0.0042195318 0.033845699 0.044307934 -384.78967 0 1552200 -384.78967 -384.78967 0.00051042146 0.00033443085 0.00033029455 0.00086653898 -384.78967 0 1552300 -384.78967 -384.78967 0.0023063996 -0.00013817842 0.0022326645 0.0048247126 -384.78967 0 1552400 -384.78967 -384.78967 -1.359325e-07 -1.1301574e-06 9.8901908e-07 -2.6665924e-07 -384.78967 0 1552469 -384.78967 -384.78967 6.4627267e-09 1.5109287e-08 3.0246259e-09 1.2542669e-09 -384.78967 0 Loop time of 0.951463 on 1 procs for 867 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.78956065 -384.78966531 -384.78966531 Force two-norm initial, final = 0.130598 2.03437e-11 Force max component initial, final = 0.100568 1.81765e-11 Final line search alpha, max atom move = 1 1.81765e-11 Iterations, force evaluations = 867 1733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8235 | 0.8235 | 0.8235 | 0.0 | 86.55 Neigh | 0.012896 | 0.012896 | 0.012896 | 0.0 | 1.36 Comm | 0.027227 | 0.027227 | 0.027227 | 0.0 | 2.86 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.10 Other | | 0.08672 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1552469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552469 -384.78674 -384.78674 9.6396952 -12.674472 15.013063 26.580494 -384.78674 0 1552500 -384.78676 -384.78676 -1.296289 -0.47915982 -0.77635758 -2.6333496 -384.78676 0 1552600 -384.78676 -384.78676 -1.1163247 -1.6423749 -0.045483176 -1.661116 -384.78676 0 1552700 -384.78676 -384.78676 -0.21833547 -0.59101108 0.3214307 -0.38542604 -384.78676 0 1552800 -384.78676 -384.78676 -0.069903993 -0.2194354 -0.017313977 0.027037402 -384.78676 0 1552856 -384.78676 -384.78676 -0.0012243553 0.00081476986 0.0038645678 -0.0083524034 -384.78676 0 Loop time of 0.411078 on 1 procs for 387 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 = -384.78674317 -384.786757268 -384.786757268 Force two-norm initial, final = 0.0410915 2.31326e-05 Force max component initial, final = 0.0319737 1.0047e-05 Final line search alpha, max atom move = 1 1.0047e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35565 | 0.35565 | 0.35565 | 0.0 | 86.52 Neigh | 0.0064311 | 0.0064311 | 0.0064311 | 0.0 | 1.56 Comm | 0.011633 | 0.011633 | 0.011633 | 0.0 | 2.83 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.10 Other | | 0.03686 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1552856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552856 -384.78986 -384.78986 -9.2950278 14.767587 -13.755007 -28.897663 -384.78986 0 1552900 -384.78987 -384.78987 -0.11467548 0.18356912 0.24049786 -0.76809341 -384.78987 0 1553000 -384.78987 -384.78987 0.13351237 0.043630709 0.28932919 0.067577201 -384.78987 0 1553100 -384.78987 -384.78987 0.38036591 0.095705833 0.22842927 0.81696264 -384.78987 0 1553200 -384.78987 -384.78987 0.040642136 0.090350802 0.014557319 0.017018287 -384.78987 0 1553300 -384.78987 -384.78987 2.314755e-05 -0.00046949924 -0.00075771171 0.0012966536 -384.78987 0 1553400 -384.78987 -384.78987 4.2395687e-06 0.00043352674 5.0426513e-05 -0.00047123455 -384.78987 0 1553415 -384.78987 -384.78987 -6.7272192e-05 -5.6306596e-05 -2.4984306e-05 -0.00012052567 -384.78987 0 Loop time of 0.592826 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 = -384.789855259 -384.789870785 -384.789870785 Force two-norm initial, final = 0.0437718 1.69371e-07 Force max component initial, final = 0.0347616 1.44985e-07 Final line search alpha, max atom move = 1 1.44985e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51557 | 0.51557 | 0.51557 | 0.0 | 86.97 Neigh | 0.0067558 | 0.0067558 | 0.0067558 | 0.0 | 1.14 Comm | 0.016657 | 0.016657 | 0.016657 | 0.0 | 2.81 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.10 Other | | 0.05316 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1553415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553415 -384.80005 -384.80005 -32.730875 40.202351 -51.784497 -86.610479 -384.80005 0 1553500 -384.80016 -384.80016 0.330111 0.40782962 5.8130624 -5.230559 -384.80016 0 1553600 -384.80016 -384.80016 0.013828087 -0.01796882 0.04284422 0.01660886 -384.80016 0 1553700 -384.80016 -384.80016 0.0058702674 0.022146009 -0.0050209871 0.00048578062 -384.80016 0 1553800 -384.80016 -384.80016 -0.00014443227 -0.0026422671 -0.0018244357 0.004033406 -384.80016 0 1553900 -384.80016 -384.80016 9.9843658e-08 -1.0313734e-06 3.3611903e-07 9.9478533e-07 -384.80016 0 1553953 -384.80016 -384.80016 -1.2301436e-07 -1.3764661e-08 -2.2000823e-07 -1.3527019e-07 -384.80016 0 Loop time of 0.607017 on 1 procs for 538 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.800047924 -384.800159601 -384.800159601 Force two-norm initial, final = 0.133739 4.92974e-10 Force max component initial, final = 0.104184 2.64647e-10 Final line search alpha, max atom move = 1 2.64647e-10 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51623 | 0.51623 | 0.51623 | 0.0 | 85.04 Neigh | 0.017895 | 0.017895 | 0.017895 | 0.0 | 2.95 Comm | 0.017565 | 0.017565 | 0.017565 | 0.0 | 2.89 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.10 Other | | 0.05457 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553953 -384.81537 -384.81537 -48.362866 66.259408 -79.667485 -131.68052 -384.81537 0 1554000 -384.81561 -384.81561 1.8552455 -3.5730205 3.3047997 5.8339572 -384.81561 0 1554100 -384.81562 -384.81562 2.1248351 2.8680895 0.12328157 3.3831341 -384.81562 0 1554200 -384.81563 -384.81563 1.2473818 1.9162838 0.91158274 0.91427879 -384.81563 0 1554300 -384.81563 -384.81563 0.69438988 0.94903777 0.58626068 0.54787119 -384.81563 0 1554400 -384.81563 -384.81563 -0.0064915116 -0.015601168 0.023308255 -0.027181622 -384.81563 0 1554500 -384.81563 -384.81563 -0.00099468239 -0.00022191968 0.00094042747 -0.0037025549 -384.81563 0 1554600 -384.81563 -384.81563 -3.9811015e-05 -5.1838968e-05 -1.4563958e-05 -5.3030119e-05 -384.81563 0 1554700 -384.81563 -384.81563 2.2660749e-07 -2.7596224e-07 7.7115193e-07 1.8463279e-07 -384.81563 0 1554800 -384.81563 -384.81563 -3.0890825e-08 -1.6206124e-08 -4.3195629e-08 -3.3270723e-08 -384.81563 0 1554805 -384.81563 -384.81563 1.0598687e-08 7.0228478e-09 1.5169985e-08 9.6032282e-09 -384.81563 0 Loop time of 0.898541 on 1 procs for 852 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.815368931 -384.815630503 -384.815630503 Force two-norm initial, final = 0.206213 2.5827e-11 Force max component initial, final = 0.158391 1.82471e-11 Final line search alpha, max atom move = 1 1.82471e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77253 | 0.77253 | 0.77253 | 0.0 | 85.98 Neigh | 0.019861 | 0.019861 | 0.019861 | 0.0 | 2.21 Comm | 0.02561 | 0.02561 | 0.02561 | 0.0 | 2.85 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.03 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.10 Other | | 0.07946 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554805 -384.8353 -384.8353 -62.526154 89.109023 -109.94243 -166.74506 -384.8353 0 1554848 -384.83605 -384.83605 7.7229104 6.5855014 3.0954659 13.487764 -384.83605 0 Loop time of 0.0734489 on 1 procs for 43 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 = -384.835300783 -384.83604662 -384.83604662 Force two-norm initial, final = 0.268784 0.0192732 Force max component initial, final = 0.200555 0.0162241 Final line search alpha, max atom move = 3.05176e-05 4.95119e-07 Iterations, force evaluations = 43 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051739 | 0.051739 | 0.051739 | 0.0 | 70.44 Neigh | 0.013685 | 0.013685 | 0.013685 | 0.0 | 18.63 Comm | 0.0026736 | 0.0026736 | 0.0026736 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.09 Other | | 0.005288 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1554848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554848 -384.85741 -384.85741 -59.31996 118.9718 -129.79528 -167.1364 -384.85741 0 1554900 -384.85831 -384.85831 8.9718085 13.925359 0.40199082 12.588075 -384.85831 0 1555000 -384.85835 -384.85835 -2.2736356 -1.0881982 -1.5102332 -4.2224753 -384.85835 0 1555100 -384.85835 -384.85835 -0.21264607 0.023372644 -0.75977322 0.09846236 -384.85835 0 1555200 -384.85835 -384.85835 -0.090284387 -1.1905202 0.11236876 0.80729827 -384.85835 0 1555300 -384.85835 -384.85835 0.0086461744 -0.028155415 0.025281497 0.028812441 -384.85835 0 1555400 -384.85835 -384.85835 0.0028799396 -0.002108502 0.0014456962 0.0093026247 -384.85835 0 1555500 -384.85835 -384.85835 0.00186031 -0.00092525551 0.0066689576 -0.00016277217 -384.85835 0 1555600 -384.85835 -384.85835 -2.2283287e-05 7.2020619e-05 -9.6049681e-05 -4.28208e-05 -384.85835 0 1555697 -384.85835 -384.85835 1.9787651e-09 -3.6445056e-10 1.1599403e-08 -5.2986576e-09 -384.85835 0 Loop time of 0.919381 on 1 procs for 849 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.85741233 -384.858351028 -384.858351028 Force two-norm initial, final = 0.298924 1.85718e-11 Force max component initial, final = 0.201005 1.39509e-11 Final line search alpha, max atom move = 1 1.39509e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78687 | 0.78687 | 0.78687 | 0.0 | 85.59 Neigh | 0.024108 | 0.024108 | 0.024108 | 0.0 | 2.62 Comm | 0.026444 | 0.026444 | 0.026444 | 0.0 | 2.88 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.10 Other | | 0.08086 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 55 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555697 -384.87866 -384.87866 -62.687144 136.76532 -152.33304 -172.49371 -384.87866 0 1555700 -384.87874 -384.87874 14.726734 -27.050928 37.985095 33.246035 -384.87874 0 1555800 -384.87915 -384.87915 -2.5927967 -4.3369532 -2.7602994 -0.68113757 -384.87915 0 1555900 -384.87916 -384.87916 0.19496499 0.19822322 0.12642515 0.26024661 -384.87916 0 1556000 -384.87916 -384.87916 0.024921822 0.0033483087 0.035987738 0.03542942 -384.87916 0 1556100 -384.87916 -384.87916 0.0083951947 0.074192547 0.0385177 -0.087524663 -384.87916 0 1556200 -384.87916 -384.87916 0.0023693086 0.024356307 -0.011126957 -0.0061214238 -384.87916 0 1556234 -384.87916 -384.87916 0.0023406359 0.0048267082 0.0028623156 -0.00066711613 -384.87916 0 Loop time of 0.610112 on 1 procs for 537 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.878664568 -384.879157298 -384.879157298 Force two-norm initial, final = 0.327142 9.18228e-06 Force max component initial, final = 0.20743 5.802e-06 Final line search alpha, max atom move = 1 5.802e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51441 | 0.51441 | 0.51441 | 0.0 | 84.31 Neigh | 0.023502 | 0.023502 | 0.023502 | 0.0 | 3.85 Comm | 0.017788 | 0.017788 | 0.017788 | 0.0 | 2.92 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.10 Other | | 0.05367 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556234 -384.89536 -384.89536 -49.611335 152.40799 -165.07314 -136.16885 -384.89536 0 1556300 -384.89569 -384.89569 7.047828 8.8035496 5.93731 6.4026242 -384.89569 0 1556400 -384.8957 -384.8957 -1.0191627 -0.67274519 -1.7842335 -0.60050948 -384.8957 0 1556500 -384.8957 -384.8957 -0.59040453 -0.6979294 -0.52285423 -0.55042994 -384.8957 0 1556600 -384.8957 -384.8957 0.40993127 0.63652 0.78710687 -0.19383306 -384.8957 0 1556700 -384.8957 -384.8957 -0.07012547 -0.064492407 -0.067371884 -0.078512119 -384.8957 0 1556800 -384.8957 -384.8957 -0.0018254705 -0.0018170419 -0.0019646207 -0.001694749 -384.8957 0 1556840 -384.8957 -384.8957 0.0035497873 0.0043058476 0.0011413302 0.0052021841 -384.8957 0 Loop time of 0.644793 on 1 procs for 606 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 = -384.895361086 -384.895699703 -384.895699703 Force two-norm initial, final = 0.319249 8.34933e-06 Force max component initial, final = 0.19849 6.25582e-06 Final line search alpha, max atom move = 1 6.25582e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55445 | 0.55445 | 0.55445 | 0.0 | 85.99 Neigh | 0.013902 | 0.013902 | 0.013902 | 0.0 | 2.16 Comm | 0.019027 | 0.019027 | 0.019027 | 0.0 | 2.95 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.10 Other | | 0.05665 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 Neighbor list builds = 27 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556840 -384.9036 -384.9036 -24.089777 159.69702 -166.26686 -65.699492 -384.9036 0 1556900 -384.90374 -384.90374 5.4589621 6.3853211 8.0613239 1.9302411 -384.90374 0 1557000 -384.90374 -384.90374 -0.011023882 -0.25918975 0.32873955 -0.10262145 -384.90374 0 1557100 -384.90374 -384.90374 0.035923148 -0.026796298 0.4052488 -0.27068305 -384.90374 0 1557200 -384.90374 -384.90374 0.1153315 0.07650951 0.097079205 0.17240579 -384.90374 0 1557300 -384.90374 -384.90374 0.0063494727 0.010488954 0.0022355208 0.0063239435 -384.90374 0 1557400 -384.90374 -384.90374 0.0027680258 0.0016416454 0.0027649636 0.0038974686 -384.90374 0 1557464 -384.90374 -384.90374 0.00036052823 0.00024078318 0.00078861766 5.2183858e-05 -384.90374 0 Loop time of 0.668093 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.903601508 -384.903738159 -384.903738159 Force two-norm initial, final = 0.289189 1.01866e-06 Force max component initial, final = 0.199912 9.48454e-07 Final line search alpha, max atom move = 1 9.48454e-07 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58263 | 0.58263 | 0.58263 | 0.0 | 87.21 Neigh | 0.0056188 | 0.0056188 | 0.0056188 | 0.0 | 0.84 Comm | 0.018908 | 0.018908 | 0.018908 | 0.0 | 2.83 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.09 Other | | 0.06019 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1557464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557464 -384.89887 -384.89887 14.793269 160.33867 -156.34455 40.385691 -384.89887 0 1557500 -384.89896 -384.89896 6.6566555 3.2370482 7.2877232 9.4451951 -384.89896 0 1557600 -384.89897 -384.89897 -0.73668286 -1.7387008 -0.13692157 -0.33442615 -384.89897 0 1557700 -384.89897 -384.89897 -0.69293645 -0.20591732 -0.62011341 -1.2527786 -384.89897 0 1557800 -384.89897 -384.89897 -0.13303242 -0.19292354 -0.15839281 -0.047780915 -384.89897 0 1557879 -384.89897 -384.89897 0.11544875 0.097280557 0.067588728 0.18147695 -384.89897 0 Loop time of 0.435719 on 1 procs for 415 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.898867509 -384.898966805 -384.898966805 Force two-norm initial, final = 0.274178 0.000278168 Force max component initial, final = 0.192778 0.000218188 Final line search alpha, max atom move = 1 0.000218188 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3792 | 0.3792 | 0.3792 | 0.0 | 87.03 Neigh | 0.0047607 | 0.0047607 | 0.0047607 | 0.0 | 1.09 Comm | 0.012353 | 0.012353 | 0.012353 | 0.0 | 2.84 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.10 Other | | 0.03889 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 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 : 1557879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557879 -384.87867 -384.87867 61.049683 148.31835 -135.2472 170.0779 -384.87867 0 1557900 -384.87911 -384.87911 19.436399 20.78722 -4.4890792 42.011057 -384.87911 0 1558000 -384.87915 -384.87915 -0.21911354 0.065671102 0.059713699 -0.78272542 -384.87915 0 1558100 -384.87915 -384.87915 -0.07273002 -0.073342496 0.08601525 -0.23086281 -384.87915 0 1558200 -384.87915 -384.87915 -0.036375428 0.0089713307 -0.010316913 -0.1077807 -384.87915 0 1558300 -384.87915 -384.87915 0.21486669 0.19195826 0.36194022 0.090701581 -384.87915 0 1558400 -384.87915 -384.87915 0.015071883 0.034469358 0.0073005937 0.0034456958 -384.87915 0 1558500 -384.87915 -384.87915 0.05724576 0.019084755 0.093325749 0.059326777 -384.87915 0 1558600 -384.87915 -384.87915 -0.0587168 -0.048457256 -0.040404496 -0.08728865 -384.87915 0 1558700 -384.87915 -384.87915 0.0032136462 0.009260544 0.0027755426 -0.002395148 -384.87915 0 1558800 -384.87915 -384.87915 -5.8476456e-07 -8.7671522e-07 1.1391536e-06 -2.0167321e-06 -384.87915 0 1558878 -384.87915 -384.87915 -3.4876865e-06 -4.2834385e-06 -3.3048256e-06 -2.8747953e-06 -384.87915 0 Loop time of 1.09812 on 1 procs for 999 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.878674472 -384.87915446 -384.87915446 Force two-norm initial, final = 0.32178 7.37311e-09 Force max component initial, final = 0.204491 5.1495e-09 Final line search alpha, max atom move = 1 5.1495e-09 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94183 | 0.94183 | 0.94183 | 0.0 | 85.77 Neigh | 0.025738 | 0.025738 | 0.025738 | 0.0 | 2.34 Comm | 0.031648 | 0.031648 | 0.031648 | 0.0 | 2.88 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.11 Other | | 0.09753 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558878 -384.84221 -384.84221 111.36805 131.06895 -107.30895 310.34414 -384.84221 0 1558891 -384.84339 -384.84339 -132.15485 -176.86122 -57.118729 -162.48461 -384.84339 0 Loop time of 0.0472081 on 1 procs for 13 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.842210591 -384.843393609 -384.843393609 Force two-norm initial, final = 0.43807 0.297287 Force max component initial, final = 0.373168 0.212679 Final line search alpha, max atom move = 1.18785e-07 2.52631e-08 Iterations, force evaluations = 13 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03327 | 0.03327 | 0.03327 | 0.0 | 70.48 Neigh | 0.0084047 | 0.0084047 | 0.0084047 | 0.0 | 17.80 Comm | 0.0017722 | 0.0017722 | 0.0017722 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.07 Other | | 0.003726 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1558891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558891 -384.79085 -384.79085 27.184733 -73.180988 -131.77034 286.50553 -384.79085 0 1558900 -384.79288 -384.79288 -231.01906 -260.97943 -440.88131 8.8035444 -384.79288 0 1559000 -384.79398 -384.79398 1.7580355 2.9049188 -3.4784893 5.8476771 -384.79398 0 1559100 -384.794 -384.794 -0.70518838 -0.92294879 -0.15276522 -1.0398511 -384.794 0 1559200 -384.794 -384.794 0.36465556 0.47735245 0.34152234 0.27509188 -384.794 0 1559300 -384.79401 -384.79401 -0.72178675 -0.82233715 -0.67715881 -0.66586428 -384.79401 0 1559400 -384.79401 -384.79401 0.021627128 -0.13930109 -0.0097241104 0.21390658 -384.79401 0 1559500 -384.79401 -384.79401 -0.086354983 -0.033463791 -0.023015293 -0.20258587 -384.79401 0 1559600 -384.79401 -384.79401 -0.0015483768 0.0021908959 -0.010840361 0.0040043343 -384.79401 0 1559700 -384.79401 -384.79401 -4.478562e-06 -0.00022567202 0.00041340599 -0.00020116966 -384.79401 0 1559800 -384.79401 -384.79401 -1.0196825e-07 -5.4430148e-07 5.4504145e-06 -5.2120177e-06 -384.79401 0 1559900 -384.79401 -384.79401 -1.5433168e-07 -1.6530749e-07 -1.4025821e-07 -1.5742934e-07 -384.79401 0 1559937 -384.79401 -384.79401 4.7857854e-08 4.5771616e-08 2.8199204e-08 6.9602743e-08 -384.79401 0 Loop time of 1.17661 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 = -384.790854586 -384.794005746 -384.794005746 Force two-norm initial, final = 0.417023 1.07765e-10 Force max component initial, final = 0.344614 8.36938e-11 Final line search alpha, max atom move = 1 8.36938e-11 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98345 | 0.98345 | 0.98345 | 0.0 | 83.58 Neigh | 0.052985 | 0.052985 | 0.052985 | 0.0 | 4.50 Comm | 0.035478 | 0.035478 | 0.035478 | 0.0 | 3.02 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 0.10 Other | | 0.1033 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559937 -384.73125 -384.73125 193.25929 68.439008 -40.439539 551.77839 -384.73125 0 1559966 -384.73491 -384.73491 -2.6160307 7.2149107 -118.19375 103.13075 -384.73491 0 Loop time of 0.067512 on 1 procs for 29 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.731249182 -384.734908446 -384.734908446 Force two-norm initial, final = 0.694765 0.1896 Force max component initial, final = 0.663719 0.142204 Final line search alpha, max atom move = 3.45645e-07 4.91521e-08 Iterations, force evaluations = 29 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046395 | 0.046395 | 0.046395 | 0.0 | 68.72 Neigh | 0.0138 | 0.0138 | 0.0138 | 0.0 | 20.44 Comm | 0.0024765 | 0.0024765 | 0.0024765 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.08 Other | | 0.00479 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1559966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559966 -384.66396 -384.66396 219.37494 49.394414 -129.1142 737.84462 -384.66396 0 1560000 -384.66984 -384.66984 -26.576127 -29.0765 -32.065247 -18.586633 -384.66984 0 1560100 -384.67068 -384.67068 1.8608484 1.9125713 2.2016212 1.4683527 -384.67068 0 1560200 -384.67069 -384.67069 1.0828726 0.60782082 2.1349814 0.50581565 -384.67069 0 1560300 -384.67069 -384.67069 -0.48033769 -0.81850247 0.25826998 -0.88078058 -384.67069 0 1560400 -384.67069 -384.67069 0.0031916841 -0.16616539 -0.030377281 0.20611772 -384.67069 0 1560500 -384.67069 -384.67069 0.022506715 0.026732593 -0.024395041 0.065182592 -384.67069 0 1560600 -384.67069 -384.67069 0.019712371 -0.10150464 0.081443118 0.079198636 -384.67069 0 1560700 -384.67069 -384.67069 -0.029400934 -0.026702837 -0.039338466 -0.0221615 -384.67069 0 1560759 -384.67069 -384.67069 0.0017278685 -0.0025677089 0.0046549489 0.0030963655 -384.67069 0 Loop time of 0.914489 on 1 procs for 793 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.663956757 -384.670692227 -384.670692227 Force two-norm initial, final = 0.928692 7.45608e-06 Force max component initial, final = 0.887776 5.60405e-06 Final line search alpha, max atom move = 1 5.60405e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75919 | 0.75919 | 0.75919 | 0.0 | 83.02 Neigh | 0.047752 | 0.047752 | 0.047752 | 0.0 | 5.22 Comm | 0.027338 | 0.027338 | 0.027338 | 0.0 | 2.99 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.09 Other | | 0.07916 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560759 -384.59984 -384.59984 227.75946 17.738799 11.969511 653.57006 -384.59984 0 1560800 -384.60478 -384.60478 12.295347 12.842201 4.2330813 19.81076 -384.60478 0 1560900 -384.60512 -384.60512 -0.18736853 0.38471808 0.16872942 -1.1155531 -384.60512 0 1561000 -384.60512 -384.60512 -0.50356784 -0.79353246 -0.13569477 -0.58147629 -384.60512 0 1561100 -384.60512 -384.60512 0.3753449 0.2097635 0.59729552 0.31897569 -384.60512 0 1561200 -384.60512 -384.60512 0.069171596 0.039460563 -0.3410969 0.50915112 -384.60512 0 1561300 -384.60512 -384.60512 -0.0059679404 -0.020481487 0.1378796 -0.13530193 -384.60512 0 1561400 -384.60512 -384.60512 -0.053763064 -0.082409434 0.048830576 -0.12771033 -384.60512 0 1561500 -384.60512 -384.60512 -0.0042274524 -0.0046700546 -0.0031535444 -0.0048587583 -384.60512 0 1561600 -384.60512 -384.60512 -2.5646681e-05 0.0002101852 -0.0001884832 -9.8642042e-05 -384.60512 0 1561700 -384.60512 -384.60512 -5.1862498e-07 5.6887249e-07 -9.3420991e-08 -2.0313265e-06 -384.60512 0 1561727 -384.60512 -384.60512 4.9304022e-08 1.4581258e-07 -1.9391868e-08 2.1491356e-08 -384.60512 0 Loop time of 1.09465 on 1 procs for 968 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.599838252 -384.605122953 -384.605122953 Force two-norm initial, final = 0.814179 1.17438e-09 Force max component initial, final = 0.786634 2.8292e-10 Final line search alpha, max atom move = 1 2.8292e-10 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91892 | 0.91892 | 0.91892 | 0.0 | 83.95 Neigh | 0.04605 | 0.04605 | 0.04605 | 0.0 | 4.21 Comm | 0.032506 | 0.032506 | 0.032506 | 0.0 | 2.97 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.09 Other | | 0.09597 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561727 -384.53687 -384.53687 224.70292 -0.13371021 26.918667 647.32382 -384.53687 0 1561800 -384.54181 -384.54181 8.471021 -14.711989 25.823203 14.301849 -384.54181 0 1561900 -384.54196 -384.54196 2.960863 2.3221142 -0.7514683 7.3119432 -384.54196 0 1562000 -384.54197 -384.54197 0.31834148 0.63542678 -0.24371366 0.56331131 -384.54197 0 1562100 -384.54197 -384.54197 0.0023271984 0.016479694 -0.016746937 0.0072488386 -384.54197 0 1562105 -384.54197 -384.54197 -0.014718215 -0.014235722 -0.01415377 -0.015765154 -384.54197 0 Loop time of 0.456343 on 1 procs for 378 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.53687498 -384.541965806 -384.541965806 Force two-norm initial, final = 0.806102 4.2164e-05 Force max component initial, final = 0.779394 1.89777e-05 Final line search alpha, max atom move = 1 1.89777e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36987 | 0.36987 | 0.36987 | 0.0 | 81.05 Neigh | 0.032073 | 0.032073 | 0.032073 | 0.0 | 7.03 Comm | 0.014243 | 0.014243 | 0.014243 | 0.0 | 3.12 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.03 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.09 Other | | 0.0396 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 67 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562105 -384.47913 -384.47913 212.05891 -11.800277 35.46578 612.51121 -384.47913 0 1562200 -384.48362 -384.48362 -4.2308915 -8.0346871 -8.0134064 3.3554188 -384.48362 0 1562300 -384.48363 -384.48363 0.037987562 -0.27579046 0.039919458 0.34983368 -384.48363 0 1562400 -384.48363 -384.48363 -0.29687444 -0.34299182 -0.34817078 -0.19946073 -384.48363 0 1562500 -384.48363 -384.48363 -0.018164406 -0.00069153304 0.00043672669 -0.054238411 -384.48363 0 1562600 -384.48363 -384.48363 -0.00011778152 0.00021857916 -0.001445096 0.0008731723 -384.48363 0 1562700 -384.48363 -384.48363 0.00015834953 0.0001511065 0.00015213457 0.00017180754 -384.48363 0 1562800 -384.48363 -384.48363 1.7007569e-07 3.8369408e-06 2.8056083e-07 -3.6072746e-06 -384.48363 0 1562900 -384.48363 -384.48363 6.9369024e-09 7.1868248e-09 1.4614764e-08 -9.9088178e-10 -384.48363 0 1562937 -384.48363 -384.48363 -5.9777397e-09 -9.1539285e-09 -4.6382302e-09 -4.1410603e-09 -384.48363 0 Loop time of 0.931748 on 1 procs for 832 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.479125455 -384.483629625 -384.483629625 Force two-norm initial, final = 0.763001 1.62048e-11 Force max component initial, final = 0.737752 1.10319e-11 Final line search alpha, max atom move = 1 1.10319e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78378 | 0.78378 | 0.78378 | 0.0 | 84.12 Neigh | 0.03835 | 0.03835 | 0.03835 | 0.0 | 4.12 Comm | 0.027636 | 0.027636 | 0.027636 | 0.0 | 2.97 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.09 Other | | 0.08094 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562937 -384.42792 -384.42792 192.64918 -18.084916 38.861674 557.17079 -384.42792 0 1563000 -384.43151 -384.43151 -16.107738 -20.711273 -14.189458 -13.422484 -384.43151 0 1563100 -384.43162 -384.43162 3.8409127 -1.3089412 6.9191732 5.9125061 -384.43162 0 1563200 -384.43162 -384.43162 0.26773638 0.29228404 -0.04471856 0.55564365 -384.43162 0 1563300 -384.43162 -384.43162 0.55845342 1.220729 0.44443949 0.010191792 -384.43162 0 1563400 -384.43162 -384.43162 0.060300834 0.15170754 0.03287414 -0.0036791771 -384.43162 0 1563500 -384.43162 -384.43162 0.079054106 -0.03105506 0.094381671 0.17383571 -384.43162 0 1563600 -384.43162 -384.43162 0.025782776 0.00067590344 0.047126625 0.029545801 -384.43162 0 1563627 -384.43162 -384.43162 -0.0173676 -0.035520941 -0.00030149255 -0.016280365 -384.43162 0 Loop time of 0.803629 on 1 procs for 690 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.4279167 -384.431621938 -384.431621938 Force two-norm initial, final = 0.694413 6.22582e-05 Force max component initial, final = 0.671342 4.28217e-05 Final line search alpha, max atom move = 1 4.28217e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6743 | 0.6743 | 0.6743 | 0.0 | 83.91 Neigh | 0.03423 | 0.03423 | 0.03423 | 0.0 | 4.26 Comm | 0.023664 | 0.023664 | 0.023664 | 0.0 | 2.94 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.09 Other | | 0.07052 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563627 -384.38393 -384.38393 168.75578 -20.260389 38.331968 488.19576 -384.38393 0 1563700 -384.38669 -384.38669 -2.361058 1.0684969 -1.9072051 -6.2444658 -384.38669 0 1563800 -384.38677 -384.38677 0.077447372 0.1159119 0.030276439 0.086153776 -384.38677 0 1563900 -384.38677 -384.38677 0.36607526 -0.39975493 0.78389545 0.71408528 -384.38677 0 1564000 -384.38677 -384.38677 -0.63149337 -0.66062307 -0.48169438 -0.75216268 -384.38677 0 1564100 -384.38677 -384.38677 0.010562913 -0.0082729188 0.017026319 0.022935338 -384.38677 0 1564200 -384.38677 -384.38677 -0.0015848224 -0.0018651014 -0.013609005 0.010719639 -384.38677 0 1564300 -384.38677 -384.38677 -0.00031126693 -0.00023459108 0.00024303826 -0.00094224797 -384.38677 0 1564400 -384.38677 -384.38677 3.704234e-07 6.7954755e-06 -2.9149429e-07 -5.3927111e-06 -384.38677 0 1564457 -384.38677 -384.38677 1.6716902e-08 -2.2687046e-08 5.4195574e-08 1.8642179e-08 -384.38677 0 Loop time of 0.915183 on 1 procs for 830 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.383925588 -384.386767141 -384.386767141 Force two-norm initial, final = 0.608745 7.98714e-11 Force max component initial, final = 0.588437 6.53421e-11 Final line search alpha, max atom move = 1 6.53421e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77753 | 0.77753 | 0.77753 | 0.0 | 84.96 Neigh | 0.029757 | 0.029757 | 0.029757 | 0.0 | 3.25 Comm | 0.026428 | 0.026428 | 0.026428 | 0.0 | 2.89 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.10 Other | | 0.08039 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 65 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564457 -384.34797 -384.34797 139.98281 -23.94604 33.813237 410.08124 -384.34797 0 1564500 -384.34987 -384.34987 -16.35186 25.376389 -48.42392 -26.008048 -384.34987 0 1564600 -384.34998 -384.34998 -3.5390177 -4.1930072 -2.5525905 -3.8714553 -384.34998 0 1564700 -384.34998 -384.34998 -0.20059783 -0.076494805 -0.5616416 0.036342929 -384.34998 0 1564800 -384.34998 -384.34998 -0.025242493 -0.035619584 -0.021982519 -0.018125377 -384.34998 0 1564900 -384.34998 -384.34998 -5.7776619e-05 -6.2760907e-05 -6.7839998e-05 -4.2728952e-05 -384.34998 0 1565000 -384.34998 -384.34998 -2.691273e-09 -4.5965165e-09 -5.3541725e-09 1.87687e-09 -384.34998 0 1565046 -384.34998 -384.34998 1.504257e-09 2.2707906e-09 2.6315611e-09 -3.8958076e-10 -384.34998 0 Loop time of 0.670165 on 1 procs for 589 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.347970172 -384.349980674 -384.349980674 Force two-norm initial, final = 0.511705 4.99677e-12 Force max component initial, final = 0.494439 3.17366e-12 Final line search alpha, max atom move = 1 3.17366e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54825 | 0.54825 | 0.54825 | 0.0 | 81.81 Neigh | 0.042959 | 0.042959 | 0.042959 | 0.0 | 6.41 Comm | 0.020661 | 0.020661 | 0.020661 | 0.0 | 3.08 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.10 Other | | 0.05752 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565046 -384.31923 -384.31923 113.11962 -18.860316 29.073434 329.14575 -384.31923 0 1565100 -384.32047 -384.32047 -0.84804071 -0.55709357 0.70921217 -2.6962407 -384.32047 0 1565200 -384.32053 -384.32053 -0.17849507 -1.9817724 0.43422004 1.0120672 -384.32053 0 1565300 -384.32053 -384.32053 0.0057315866 0.028267702 0.01154485 -0.022617792 -384.32053 0 1565400 -384.32053 -384.32053 -1.8233386e-06 -1.3770343e-06 -4.1678102e-07 -3.6762006e-06 -384.32053 0 1565428 -384.32053 -384.32053 7.4608116e-07 1.6424874e-07 7.2843083e-08 2.0011517e-06 -384.32053 0 Loop time of 0.436852 on 1 procs for 382 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.319230106 -384.32053346 -384.32053346 Force two-norm initial, final = 0.410773 2.44212e-08 Force max component initial, final = 0.396962 5.07732e-09 Final line search alpha, max atom move = 1 5.07732e-09 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35739 | 0.35739 | 0.35739 | 0.0 | 81.81 Neigh | 0.028395 | 0.028395 | 0.028395 | 0.0 | 6.50 Comm | 0.013397 | 0.013397 | 0.013397 | 0.0 | 3.07 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.09 Other | | 0.03719 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19499 ave 19499 max 19499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19499 Ave neighs/atom = 168.095 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565428 -384.29775 -384.29775 85.146091 -13.631479 22.875047 246.1947 -384.29775 0 1565500 -384.29848 -384.29848 -1.8690668 4.3339139 -13.8035 3.8623853 -384.29848 0 1565600 -384.29849 -384.29849 0.096639237 -0.056902656 -0.049197889 0.39601826 -384.29849 0 1565700 -384.29849 -384.29849 0.33186262 0.18321176 0.28292823 0.52944787 -384.29849 0 1565800 -384.29849 -384.29849 0.054833042 0.098684053 0.25823224 -0.19241717 -384.29849 0 1565900 -384.29849 -384.29849 5.7700747e-05 0.00025231017 0.00028280725 -0.00036201517 -384.29849 0 1565904 -384.29849 -384.29849 -0.00039015636 -0.00039805422 -0.00075307086 -1.9343998e-05 -384.29849 0 Loop time of 0.53185 on 1 procs for 476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.297752738 -384.298489763 -384.298489763 Force two-norm initial, final = 0.307293 2.35109e-06 Force max component initial, final = 0.296987 9.08576e-07 Final line search alpha, max atom move = 1 9.08576e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44746 | 0.44746 | 0.44746 | 0.0 | 84.13 Neigh | 0.021268 | 0.021268 | 0.021268 | 0.0 | 4.00 Comm | 0.015746 | 0.015746 | 0.015746 | 0.0 | 2.96 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.09 Other | | 0.04678 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565904 -384.28392 -384.28392 55.016367 -10.132456 14.837246 160.34431 -384.28392 0 1566000 -384.28424 -384.28424 -11.098434 -15.597797 -8.58662 -9.1108865 -384.28424 0 1566100 -384.28425 -384.28425 -0.025826968 0.010446775 -0.021955085 -0.065972593 -384.28425 0 1566200 -384.28425 -384.28425 0.026292478 -0.060890498 0.042387008 0.097380924 -384.28425 0 1566300 -384.28425 -384.28425 -0.0001586114 -0.0017706853 0.0008817023 0.00041314884 -384.28425 0 1566400 -384.28425 -384.28425 -8.0638756e-07 2.6202753e-06 -4.6759577e-06 -3.6348028e-07 -384.28425 0 1566481 -384.28425 -384.28425 3.8515948e-08 -7.3433025e-08 -2.6432595e-08 2.1541346e-07 -384.28425 0 Loop time of 0.613769 on 1 procs for 577 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.28392328 -384.284246815 -384.284246815 Force two-norm initial, final = 0.20035 2.8848e-10 Force max component initial, final = 0.193458 2.59893e-10 Final line search alpha, max atom move = 1 2.59893e-10 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51938 | 0.51938 | 0.51938 | 0.0 | 84.62 Neigh | 0.022658 | 0.022658 | 0.022658 | 0.0 | 3.69 Comm | 0.018142 | 0.018142 | 0.018142 | 0.0 | 2.96 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.10 Other | | 0.05286 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566481 -384.27766 -384.27766 24.981566 -6.347853 6.2645043 75.028047 -384.27766 0 1566487 -384.2777 -384.2777 5.817601 -31.777861 -64.627968 113.85863 -384.2777 0 Loop time of 0.031827 on 1 procs for 6 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.277657927 -384.277695607 -384.277695607 Force two-norm initial, final = 0.0941423 0.162792 Force max component initial, final = 0.0905329 0.137405 Final line search alpha, max atom move = 3.43205e-07 4.7158e-08 Iterations, force evaluations = 6 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022586 | 0.022586 | 0.022586 | 0.0 | 70.97 Neigh | 0.0057862 | 0.0057862 | 0.0057862 | 0.0 | 18.18 Comm | 0.0011485 | 0.0011485 | 0.0011485 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.08 Other | | 0.002281 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566487 -384.27794 -384.27794 4.8617217 -29.334751 -67.233745 111.15366 -384.27794 0 1566500 -384.27798 -384.27798 0.58710316 -0.15233167 2.3647217 -0.45108053 -384.27798 0 1566533 -384.27799 -384.27799 -5.161074 -1.5937245 -7.9494486 -5.940049 -384.27799 0 Loop time of 0.070323 on 1 procs for 46 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.277943287 -384.277987239 -384.277987239 Force two-norm initial, final = 0.161071 0.012264 Force max component initial, final = 0.134129 0.00959373 Final line search alpha, max atom move = 6.10352e-05 5.85555e-07 Iterations, force evaluations = 46 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055207 | 0.055207 | 0.055207 | 0.0 | 78.51 Neigh | 0.007067 | 0.007067 | 0.007067 | 0.0 | 10.05 Comm | 0.0023742 | 0.0023742 | 0.0023742 | 0.0 | 3.38 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.09 Other | | 0.005591 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566533 -384.28525 -384.28525 -32.945961 6.1594121 -17.734596 -87.262697 -384.28525 0 1566600 -384.28533 -384.28533 5.6831835 6.3280119 5.0167421 5.7047965 -384.28533 0 1566700 -384.28534 -384.28534 2.3288173 2.3116026 2.4261199 2.2487294 -384.28534 0 1566800 -384.28534 -384.28534 0.078967858 0.1357223 -0.042001125 0.1431824 -384.28534 0 1566900 -384.28534 -384.28534 -0.0074096401 -0.018361061 -0.038843457 0.034975598 -384.28534 0 1566997 -384.28534 -384.28534 1.6818489e-05 -6.7826745e-05 9.9891131e-06 0.0001082931 -384.28534 0 Loop time of 0.488647 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 = -384.285252328 -384.285339616 -384.285339616 Force two-norm initial, final = 0.110408 2.15785e-07 Force max component initial, final = 0.105302 1.30682e-07 Final line search alpha, max atom move = 1 1.30682e-07 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41932 | 0.41932 | 0.41932 | 0.0 | 85.81 Neigh | 0.012391 | 0.012391 | 0.012391 | 0.0 | 2.54 Comm | 0.01413 | 0.01413 | 0.01413 | 0.0 | 2.89 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.09 Other | | 0.04225 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1566997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566997 -384.30009 -384.30009 -56.408305 8.5808134 -15.800448 -162.00528 -384.30009 0 1567000 -384.30011 -384.30011 37.541375 0.93219212 19.049403 92.64253 -384.30011 0 1567100 -384.30043 -384.30043 1.6513766 4.4365898 -1.7161147 2.2336547 -384.30043 0 1567200 -384.30043 -384.30043 0.44483849 0.41247534 0.67454003 0.24750011 -384.30043 0 1567300 -384.30043 -384.30043 0.005846353 0.039910098 -0.044742399 0.022371361 -384.30043 0 1567400 -384.30043 -384.30043 -0.00072200562 -0.0074964567 -0.0029162938 0.0082467336 -384.30043 0 1567500 -384.30043 -384.30043 -3.6737783e-07 7.695408e-05 -2.981001e-05 -4.8246203e-05 -384.30043 0 1567586 -384.30043 -384.30043 4.293115e-07 6.3114617e-07 3.0616034e-07 3.50628e-07 -384.30043 0 Loop time of 0.62035 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 = -384.300088058 -384.300429121 -384.300429121 Force two-norm initial, final = 0.202239 1.12947e-09 Force max component initial, final = 0.195483 7.61447e-10 Final line search alpha, max atom move = 1 7.61447e-10 Iterations, force evaluations = 589 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53175 | 0.53175 | 0.53175 | 0.0 | 85.72 Neigh | 0.015173 | 0.015173 | 0.015173 | 0.0 | 2.45 Comm | 0.017999 | 0.017999 | 0.017999 | 0.0 | 2.90 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.09 Other | | 0.05472 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1567586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567586 -384.32223 -384.32223 -82.82481 12.154149 -22.675967 -237.95261 -384.32223 0 1567600 -384.32284 -384.32284 -55.131146 -77.404427 -48.6659 -39.32311 -384.32284 0 1567700 -384.32297 -384.32297 -8.0331148 -10.816364 12.764865 -26.047846 -384.32297 0 1567800 -384.32297 -384.32297 0.91555057 1.4381109 0.90036652 0.40817425 -384.32297 0 1567900 -384.32297 -384.32297 -0.032137483 -0.23700226 0.42736701 -0.2867772 -384.32297 0 1568000 -384.32297 -384.32297 -0.01323766 -0.030162352 -0.012953064 0.0034024367 -384.32297 0 1568100 -384.32297 -384.32297 7.7326745e-06 2.3728868e-05 9.1863822e-06 -9.7172269e-06 -384.32297 0 1568200 -384.32297 -384.32297 3.0806694e-08 6.0862675e-09 3.1275349e-08 5.5058466e-08 -384.32297 0 1568281 -384.32297 -384.32297 4.8895789e-08 3.0920499e-08 6.4522262e-08 5.1244607e-08 -384.32297 0 Loop time of 0.745749 on 1 procs for 695 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 = -384.322231985 -384.322972475 -384.322972475 Force two-norm initial, final = 0.296941 1.06333e-10 Force max component initial, final = 0.28709 7.78338e-11 Final line search alpha, max atom move = 1 7.78338e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63881 | 0.63881 | 0.63881 | 0.0 | 85.66 Neigh | 0.017723 | 0.017723 | 0.017723 | 0.0 | 2.38 Comm | 0.021606 | 0.021606 | 0.021606 | 0.0 | 2.90 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.10 Other | | 0.06674 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568281 -384.35164 -384.35164 -107.69882 16.080897 -28.327273 -310.85009 -384.35164 0 1568300 -384.35276 -384.35276 -54.11494 -17.717158 -58.962434 -85.665229 -384.35276 0 1568400 -384.35291 -384.35291 3.2551447 1.586012 5.0291816 3.1502405 -384.35291 0 1568500 -384.35292 -384.35292 -0.25164677 0.012661311 -0.0078915377 -0.75971007 -384.35292 0 1568600 -384.35292 -384.35292 0.017860583 -0.044920817 0.071382191 0.027120373 -384.35292 0 1568700 -384.35292 -384.35292 0.010794358 0.024385487 0.019048469 -0.011050883 -384.35292 0 1568800 -384.35292 -384.35292 -0.015864803 -0.027452411 -0.010814939 -0.0093270599 -384.35292 0 1568900 -384.35292 -384.35292 0.0018581808 0.0021847707 0.00023015889 0.0031596127 -384.35292 0 1568906 -384.35292 -384.35292 0.0001579538 9.4444264e-05 6.7776627e-05 0.00031164051 -384.35292 0 Loop time of 0.664551 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 = -384.351637178 -384.352916328 -384.352916328 Force two-norm initial, final = 0.38782 8.07592e-07 Force max component initial, final = 0.374974 3.75951e-07 Final line search alpha, max atom move = 1 3.75951e-07 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55118 | 0.55118 | 0.55118 | 0.0 | 82.94 Neigh | 0.035361 | 0.035361 | 0.035361 | 0.0 | 5.32 Comm | 0.020295 | 0.020295 | 0.020295 | 0.0 | 3.05 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.09 Other | | 0.05695 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568906 -384.38825 -384.38825 -130.80436 19.737288 -32.502825 -379.64755 -384.38825 0 1569000 -384.39017 -384.39017 0.5429181 -4.6059688 2.5798847 3.6548383 -384.39017 0 1569100 -384.39019 -384.39019 0.60315475 -0.71994676 0.49615457 2.0332564 -384.39019 0 1569200 -384.39019 -384.39019 -0.0020538683 -0.0086420856 -0.043171036 0.045651517 -384.39019 0 1569300 -384.39019 -384.39019 -0.005505242 -0.0062802903 -0.0061585304 -0.0040769052 -384.39019 0 1569400 -384.39019 -384.39019 -6.4395422e-05 -0.00095270219 0.00041360958 0.00034590635 -384.39019 0 1569500 -384.39019 -384.39019 -7.4827346e-06 6.0018092e-05 -5.6899371e-05 -2.5566925e-05 -384.39019 0 1569600 -384.39019 -384.39019 9.7460846e-09 -1.055086e-07 2.4248611e-09 1.3232199e-07 -384.39019 0 1569602 -384.39019 -384.39019 -1.5960945e-06 -1.658846e-06 -1.3668515e-06 -1.7625859e-06 -384.39019 0 Loop time of 0.761574 on 1 procs for 696 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.388252467 -384.390188904 -384.390188904 Force two-norm initial, final = 0.473537 3.35683e-09 Force max component initial, final = 0.457859 2.12588e-09 Final line search alpha, max atom move = 1 2.12588e-09 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63672 | 0.63672 | 0.63672 | 0.0 | 83.61 Neigh | 0.03478 | 0.03478 | 0.03478 | 0.0 | 4.57 Comm | 0.022969 | 0.022969 | 0.022969 | 0.0 | 3.02 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.09 Other | | 0.06624 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 71 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569602 -384.4328 -384.4328 -155.24467 14.928021 -36.496745 -444.16528 -384.4328 0 1569700 -384.43548 -384.43548 1.5548121 0.33341241 0.42221375 3.9088101 -384.43548 0 1569800 -384.43549 -384.43549 -0.89727084 -1.3503849 -1.2465443 -0.094883294 -384.43549 0 1569900 -384.43549 -384.43549 -0.51694299 -0.67147782 -0.26853104 -0.61082011 -384.43549 0 1570000 -384.43549 -384.43549 0.014978563 -0.030919552 -0.35605891 0.43191415 -384.43549 0 1570100 -384.43549 -384.43549 -0.021232843 -0.015198834 -0.022074167 -0.026425529 -384.43549 0 1570200 -384.43549 -384.43549 -0.00039693797 -0.0059252039 0.0030362654 0.0016981245 -384.43549 0 1570300 -384.43549 -384.43549 -0.00036782635 -0.0008787313 0.00048797169 -0.00071271944 -384.43549 0 1570400 -384.43549 -384.43549 -4.137871e-07 -1.460233e-07 -6.6608458e-07 -4.2925342e-07 -384.43549 0 1570464 -384.43549 -384.43549 -2.9618552e-08 -3.6500733e-08 -6.1354218e-08 8.9992948e-09 -384.43549 0 Loop time of 0.939836 on 1 procs for 862 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.432798894 -384.435492378 -384.435492378 Force two-norm initial, final = 0.553622 8.72815e-11 Force max component initial, final = 0.535522 7.39526e-11 Final line search alpha, max atom move = 1 7.39526e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7934 | 0.7934 | 0.7934 | 0.0 | 84.42 Neigh | 0.034127 | 0.034127 | 0.034127 | 0.0 | 3.63 Comm | 0.027896 | 0.027896 | 0.027896 | 0.0 | 2.97 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.10 Other | | 0.08331 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570464 -384.48442 -384.48442 -174.75288 12.049944 -36.809654 -499.49892 -384.48442 0 1570500 -384.48767 -384.48767 -3.5243892 27.365539 90.003901 -127.94261 -384.48767 0 1570600 -384.48788 -384.48788 -0.28796123 -3.7662308 0.96026025 1.9420868 -384.48788 0 1570700 -384.48789 -384.48789 0.75412561 0.48059086 0.82601677 0.95576919 -384.48789 0 1570800 -384.48789 -384.48789 0.38822121 -0.11034244 1.0612899 0.21371613 -384.48789 0 1570900 -384.48789 -384.48789 0.011432694 0.041959904 -0.044370176 0.036708353 -384.48789 0 1571000 -384.48789 -384.48789 -0.00073781546 -0.00062094813 -0.0010004917 -0.00059200653 -384.48789 0 1571100 -384.48789 -384.48789 1.607814e-08 -1.5697844e-07 9.0021169e-07 -6.9499883e-07 -384.48789 0 1571200 -384.48789 -384.48789 2.811344e-08 -6.1950909e-08 -6.6817983e-08 2.1310921e-07 -384.48789 0 1571260 -384.48789 -384.48789 1.2420062e-08 1.1929064e-08 8.9310152e-09 1.6400108e-08 -384.48789 0 Loop time of 0.895012 on 1 procs for 796 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.484424969 -384.4878885 -384.4878885 Force two-norm initial, final = 0.622273 2.78228e-11 Force max component initial, final = 0.602045 1.97698e-11 Final line search alpha, max atom move = 1 1.97698e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73562 | 0.73562 | 0.73562 | 0.0 | 82.19 Neigh | 0.053426 | 0.053426 | 0.053426 | 0.0 | 5.97 Comm | 0.027548 | 0.027548 | 0.027548 | 0.0 | 3.08 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.09 Other | | 0.07742 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571260 -384.54235 -384.54235 -190.21845 5.8385911 -33.677525 -542.81642 -384.54235 0 1571300 -384.54623 -384.54623 12.921631 11.954061 0.9230087 25.887824 -384.54623 0 1571400 -384.5465 -384.5465 -1.5471745 6.4537834 -2.1263384 -8.9689685 -384.5465 0 1571500 -384.54651 -384.54651 -0.99323574 -1.1676774 -0.40884105 -1.4031888 -384.54651 0 1571600 -384.54651 -384.54651 -0.22121779 -0.21594134 -0.08530008 -0.36241195 -384.54651 0 1571700 -384.54651 -384.54651 -0.19473819 -0.32197038 -0.16935578 -0.09288841 -384.54651 0 1571800 -384.54651 -384.54651 0.011463535 0.02066531 0.014115794 -0.00039049855 -384.54651 0 1571900 -384.54651 -384.54651 -0.054724971 -0.052622072 -0.022486827 -0.089066014 -384.54651 0 1572000 -384.54651 -384.54651 0.0046582139 0.0063921124 0.0039036922 0.0036788372 -384.54651 0 1572100 -384.54651 -384.54651 -6.4836104e-05 -8.2662057e-05 -5.3496227e-05 -5.8350029e-05 -384.54651 0 1572200 -384.54651 -384.54651 2.0173465e-08 -8.9596744e-08 5.8967254e-08 9.1149884e-08 -384.54651 0 1572300 -384.54651 -384.54651 -2.5161124e-09 6.285975e-09 -4.3115182e-09 -9.5227939e-09 -384.54651 0 1572384 -384.54651 -384.54651 8.0814901e-10 1.4189182e-09 3.0268026e-09 -2.0212737e-09 -384.54651 0 Loop time of 1.22091 on 1 procs for 1124 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.54234713 -384.546508651 -384.546508651 Force two-norm initial, final = 0.675893 4.76554e-12 Force max component initial, final = 0.654028 3.64569e-12 Final line search alpha, max atom move = 1 3.64569e-12 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0371 | 1.0371 | 1.0371 | 0.0 | 84.95 Neigh | 0.036984 | 0.036984 | 0.036984 | 0.0 | 3.03 Comm | 0.035827 | 0.035827 | 0.035827 | 0.0 | 2.93 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.09 Other | | 0.1096 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 81 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572384 -384.60513 -384.60513 -199.95306 -4.5983013 -26.018548 -569.24233 -384.60513 0 1572400 -384.60906 -384.60906 32.288453 32.198161 16.281771 48.385427 -384.60906 0 1572500 -384.60976 -384.60976 -1.6505977 -4.1623775 9.1357481 -9.9251636 -384.60976 0 1572600 -384.60978 -384.60978 -1.7555329 -1.4560635 -2.0135616 -1.7969737 -384.60978 0 1572700 -384.60978 -384.60978 0.071678547 0.73774413 -0.10196325 -0.42074523 -384.60978 0 1572800 -384.60978 -384.60978 0.081173136 -0.066128874 0.034117554 0.27553073 -384.60978 0 1572900 -384.60978 -384.60978 0.031784093 0.059526478 0.042028328 -0.0062025279 -384.60978 0 1573000 -384.60978 -384.60978 0.044650291 0.094545387 0.046864652 -0.0074591663 -384.60978 0 1573100 -384.60978 -384.60978 0.00077895482 -0.0018621734 0.019165461 -0.014966424 -384.60978 0 1573188 -384.60978 -384.60978 6.8970758e-05 7.0486005e-05 8.4484033e-05 5.1942238e-05 -384.60978 0 Loop time of 0.918168 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 = -384.605127357 -384.60978449 -384.60978449 Force two-norm initial, final = 0.708579 2.31907e-07 Force max component initial, final = 0.685616 1.01719e-07 Final line search alpha, max atom move = 1 1.01719e-07 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75521 | 0.75521 | 0.75521 | 0.0 | 82.25 Neigh | 0.053333 | 0.053333 | 0.053333 | 0.0 | 5.81 Comm | 0.028405 | 0.028405 | 0.028405 | 0.0 | 3.09 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.09 Other | | 0.08018 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573188 -384.67043 -384.67043 -201.90802 -20.030062 -12.700442 -572.99357 -384.67043 0 1573200 -384.67449 -384.67449 -68.233078 -103.41383 -132.76397 31.478559 -384.67449 0 1573300 -384.67522 -384.67522 -1.3515095 7.1692617 -7.83664 -3.3871503 -384.67522 0 1573400 -384.67523 -384.67523 0.57819401 0.95117114 0.6848228 0.098588099 -384.67523 0 1573500 -384.67523 -384.67523 -0.050636527 0.17161142 -0.056521231 -0.26699976 -384.67523 0 1573600 -384.67523 -384.67523 -0.00017515286 0.00022024669 -0.0001668952 -0.00057881005 -384.67523 0 1573700 -384.67523 -384.67523 -1.488394e-06 -5.725301e-06 9.6421365e-06 -8.3820176e-06 -384.67523 0 1573800 -384.67523 -384.67523 -7.4762197e-06 -3.8858087e-06 -1.1674204e-05 -6.8686468e-06 -384.67523 0 1573900 -384.67523 -384.67523 -1.8094932e-07 -1.8201447e-07 -2.075417e-07 -1.532918e-07 -384.67523 0 1574000 -384.67523 -384.67523 -1.1189996e-09 2.1921525e-08 -1.3294123e-08 -1.1984401e-08 -384.67523 0 1574009 -384.67523 -384.67523 -1.1530421e-08 -1.3995363e-08 -8.8889012e-09 -1.1706998e-08 -384.67523 0 Loop time of 0.901922 on 1 procs for 821 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.67043408 -384.675233498 -384.675233498 Force two-norm initial, final = 0.713551 2.79095e-11 Force max component initial, final = 0.689879 1.68406e-11 Final line search alpha, max atom move = 1 1.68406e-11 Iterations, force evaluations = 821 1641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75921 | 0.75921 | 0.75921 | 0.0 | 84.18 Neigh | 0.03388 | 0.03388 | 0.03388 | 0.0 | 3.76 Comm | 0.026985 | 0.026985 | 0.026985 | 0.0 | 2.99 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.10 Other | | 0.08075 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574009 -384.7349 -384.7349 -193.93209 -40.757701 7.1729881 -548.21155 -384.7349 0 1574100 -384.73934 -384.73934 -16.237592 -2.2349605 -33.314746 -13.16307 -384.73934 0 1574200 -384.73936 -384.73936 -0.81078581 1.1544311 -3.609871 0.023082546 -384.73936 0 1574300 -384.73936 -384.73936 -0.014555642 -0.24902721 0.13480401 0.07055627 -384.73936 0 1574400 -384.73936 -384.73936 0.01860363 0.031638085 0.021945799 0.0022270054 -384.73936 0 1574500 -384.73936 -384.73936 2.2090773e-05 2.0112065e-05 1.8901715e-05 2.725854e-05 -384.73936 0 1574558 -384.73936 -384.73936 5.0050674e-08 7.078925e-08 -1.7975813e-08 9.7338585e-08 -384.73936 0 Loop time of 0.648361 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 = -384.734895301 -384.73935768 -384.73935768 Force two-norm initial, final = 0.684445 1.77464e-10 Force max component initial, final = 0.659807 1.17184e-10 Final line search alpha, max atom move = 1 1.17184e-10 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52201 | 0.52201 | 0.52201 | 0.0 | 80.51 Neigh | 0.048615 | 0.048615 | 0.048615 | 0.0 | 7.50 Comm | 0.020509 | 0.020509 | 0.020509 | 0.0 | 3.16 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.09 Other | | 0.05653 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574558 -384.79439 -384.79439 -175.12949 -66.345693 33.604389 -492.64717 -384.79439 0 1574600 -384.79814 -384.79814 -15.902647 -30.453737 -10.759078 -6.495127 -384.79814 0 1574700 -384.79836 -384.79836 6.271015 5.7940339 8.7782912 4.2407201 -384.79836 0 1574800 -384.79838 -384.79838 -0.37287135 -2.6867654 0.40573771 1.1624136 -384.79838 0 1574900 -384.79838 -384.79838 0.030741155 0.1066536 0.028267706 -0.042697847 -384.79838 0 1575000 -384.79838 -384.79838 -0.00055822111 -0.0022967072 -0.0017694468 0.0023914907 -384.79838 0 1575097 -384.79838 -384.79838 2.2079172e-06 -3.8393057e-05 2.8109768e-05 1.6907041e-05 -384.79838 0 Loop time of 0.619002 on 1 procs for 539 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.794393998 -384.798384839 -384.798384839 Force two-norm initial, final = 0.620276 1.35293e-07 Force max component initial, final = 0.592741 4.61748e-08 Final line search alpha, max atom move = 1 4.61748e-08 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49976 | 0.49976 | 0.49976 | 0.0 | 80.74 Neigh | 0.045755 | 0.045755 | 0.045755 | 0.0 | 7.39 Comm | 0.01955 | 0.01955 | 0.01955 | 0.0 | 3.16 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.10 Other | | 0.05322 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4261 ave 4261 max 4261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575097 -384.84493 -384.84493 -145.73331 -99.008865 65.532173 -403.72325 -384.84493 0 1575100 -384.84547 -384.84547 118.67644 112.73057 -19.118256 262.41699 -384.84547 0 1575200 -384.84773 -384.84773 -40.081875 -33.247861 -57.382209 -29.615556 -384.84773 0 1575300 -384.84775 -384.84775 0.6926605 -0.24126222 0.97560557 1.3436382 -384.84775 0 1575400 -384.84775 -384.84775 0.65965867 -0.40625477 1.3306944 1.0545364 -384.84775 0 1575500 -384.84775 -384.84775 0.037392793 0.035564626 0.0380656 0.038548154 -384.84775 0 1575543 -384.84775 -384.84775 -0.0023394606 0.0012266418 -0.0080739071 -0.00017111661 -384.84775 0 Loop time of 0.464244 on 1 procs for 446 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.84493045 -384.847753635 -384.847753635 Force two-norm initial, final = 0.523233 1.05713e-05 Force max component initial, final = 0.485615 9.70751e-06 Final line search alpha, max atom move = 1 9.70751e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37485 | 0.37485 | 0.37485 | 0.0 | 80.74 Neigh | 0.036412 | 0.036412 | 0.036412 | 0.0 | 7.84 Comm | 0.014665 | 0.014665 | 0.014665 | 0.0 | 3.16 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.09 Other | | 0.0378 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575543 -384.88161 -384.88161 -104.55829 -127.72899 100.11864 -286.06452 -384.88161 0 1575600 -384.88283 -384.88283 8.5001946 -1.5040511 12.463498 14.541137 -384.88283 0 1575700 -384.88289 -384.88289 2.5344218 1.7869136 4.5020825 1.3142694 -384.88289 0 1575800 -384.88289 -384.88289 0.077140628 0.11491469 -0.12865463 0.24516182 -384.88289 0 1575900 -384.88289 -384.88289 0.024853553 0.050372391 0.0035621904 0.020626077 -384.88289 0 1576000 -384.88289 -384.88289 0.0031574918 0.0034884746 0.0047502996 0.0012337012 -384.88289 0 1576012 -384.88289 -384.88289 0.00029002278 0.0014489797 0.00073505765 -0.001313969 -384.88289 0 Loop time of 0.541982 on 1 procs for 469 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 = -384.88160835 -384.882886465 -384.882886465 Force two-norm initial, final = 0.406945 6.49788e-06 Force max component initial, final = 0.344016 1.74244e-06 Final line search alpha, max atom move = 1 1.74244e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4382 | 0.4382 | 0.4382 | 0.0 | 80.85 Neigh | 0.03934 | 0.03934 | 0.03934 | 0.0 | 7.26 Comm | 0.016978 | 0.016978 | 0.016978 | 0.0 | 3.13 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.10 Other | | 0.04684 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576012 -384.90147 -384.90147 -56.703972 -146.64844 132.41123 -155.87471 -384.90147 0 1576100 -384.90189 -384.90189 -5.5762441 2.935897 -11.914634 -7.7499949 -384.90189 0 1576200 -384.9019 -384.9019 2.8568396 4.4753166 2.4862479 1.6089543 -384.9019 0 1576300 -384.9019 -384.9019 1.0494209 1.3848908 1.1898231 0.5735488 -384.9019 0 1576400 -384.9019 -384.9019 -0.0011898097 0.0039594279 0.0057462134 -0.01327507 -384.9019 0 1576500 -384.9019 -384.9019 -0.00030742282 -0.00018695144 -0.0003951687 -0.00034014834 -384.9019 0 1576600 -384.9019 -384.9019 -5.4553809e-06 3.5366236e-05 -6.8343098e-05 1.6610719e-05 -384.9019 0 1576700 -384.9019 -384.9019 2.3190873e-08 2.5309016e-08 -1.1732803e-08 5.5996405e-08 -384.9019 0 1576800 -384.9019 -384.9019 7.3885754e-08 9.2346393e-08 8.5499367e-08 4.3811502e-08 -384.9019 0 1576900 -384.9019 -384.9019 -4.2106075e-08 -5.0155787e-08 -2.8597396e-08 -4.7565041e-08 -384.9019 0 1576958 -384.9019 -384.9019 -7.2799889e-10 -4.3551265e-09 3.5347063e-09 -1.3635765e-09 -384.9019 0 Loop time of 1.03567 on 1 procs for 946 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.901467689 -384.90189632 -384.90189632 Force two-norm initial, final = 0.307317 8.62914e-12 Force max component initial, final = 0.187425 5.23736e-12 Final line search alpha, max atom move = 1 5.23736e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8765 | 0.8765 | 0.8765 | 0.0 | 84.63 Neigh | 0.033926 | 0.033926 | 0.033926 | 0.0 | 3.28 Comm | 0.030706 | 0.030706 | 0.030706 | 0.0 | 2.96 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.10 Other | | 0.09328 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576958 -384.90558 -384.90558 -11.192779 -160.0421 157.08996 -30.626195 -384.90558 0 1577000 -384.90567 -384.90567 1.3943004 1.6857402 1.7612627 0.73589819 -384.90567 0 1577100 -384.90567 -384.90567 -0.032606433 0.050609976 0.097520708 -0.24594998 -384.90567 0 1577200 -384.90567 -384.90567 -0.014075533 -0.072813278 -0.08373348 0.11432016 -384.90567 0 1577300 -384.90567 -384.90567 0.52410005 0.58040103 0.48947851 0.50242062 -384.90567 0 1577400 -384.90567 -384.90567 -0.0013212243 -0.001335159 -0.0012803603 -0.0013481537 -384.90567 0 1577500 -384.90567 -384.90567 -1.6228089e-05 -4.0201182e-05 -5.9730905e-05 5.1247819e-05 -384.90567 0 1577600 -384.90567 -384.90567 2.1707568e-09 -3.7724872e-08 2.2025065e-08 2.2212078e-08 -384.90567 0 1577606 -384.90567 -384.90567 5.6718204e-08 3.6595648e-07 -5.7429984e-07 3.7849796e-07 -384.90567 0 Loop time of 0.709206 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 = -384.905583873 -384.905673882 -384.905673882 Force two-norm initial, final = 0.272555 9.96625e-10 Force max component initial, final = 0.192421 6.90256e-10 Final line search alpha, max atom move = 1 6.90256e-10 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61395 | 0.61395 | 0.61395 | 0.0 | 86.57 Neigh | 0.0080776 | 0.0080776 | 0.0080776 | 0.0 | 1.14 Comm | 0.020207 | 0.020207 | 0.020207 | 0.0 | 2.85 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.10 Other | | 0.06612 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577606 -384.89679 -384.89679 27.160495 -162.67544 170.51079 73.646134 -384.89679 0 1577700 -384.89694 -384.89694 0.32585634 -4.3227224 1.6141561 3.6861354 -384.89694 0 1577800 -384.89695 -384.89695 -0.16827282 -0.61036885 -0.013495189 0.1190456 -384.89695 0 1577900 -384.89695 -384.89695 -0.043079643 0.04526734 -0.16315481 -0.011351462 -384.89695 0 1578000 -384.89695 -384.89695 0.090962123 0.092849878 0.10084695 0.079189545 -384.89695 0 1578091 -384.89695 -384.89695 -0.0022977171 -0.00027471017 -0.0024617312 -0.0041567099 -384.89695 0 Loop time of 0.51583 on 1 procs for 485 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 = -384.896793672 -384.89694527 -384.89694527 Force two-norm initial, final = 0.298007 5.83444e-06 Force max component initial, final = 0.205005 4.99737e-06 Final line search alpha, max atom move = 1 4.99737e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44338 | 0.44338 | 0.44338 | 0.0 | 85.96 Neigh | 0.01056 | 0.01056 | 0.01056 | 0.0 | 2.05 Comm | 0.015017 | 0.015017 | 0.015017 | 0.0 | 2.91 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.10 Other | | 0.04628 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 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 : 1578091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578091 -384.89957 -384.89957 -7.9615886 -2.5714154 0.6434718 -21.956822 -384.89957 0 1578100 -384.89958 -384.89958 2.3126484 1.8465365 2.2190106 2.8723981 -384.89958 0 1578200 -384.89958 -384.89958 -0.067378444 -0.068135705 -0.13716526 0.0031656293 -384.89958 0 1578283 -384.89958 -384.89958 -0.045346642 -0.063180773 -0.059123836 -0.013735318 -384.89958 0 Loop time of 0.21222 on 1 procs for 192 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.899573592 -384.899580758 -384.899580758 Force two-norm initial, final = 0.0275973 0.000127813 Force max component initial, final = 0.0263995 7.59637e-05 Final line search alpha, max atom move = 1 7.59637e-05 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18293 | 0.18293 | 0.18293 | 0.0 | 86.20 Neigh | 0.0036981 | 0.0036981 | 0.0036981 | 0.0 | 1.74 Comm | 0.0060573 | 0.0060573 | 0.0060573 | 0.0 | 2.85 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.09 Other | | 0.0193 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 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 : 1578283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578283 -384.88231 -384.88231 53.151807 -156.10179 172.38663 143.17057 -384.88231 0 1578300 -384.88264 -384.88264 -70.918142 -69.275914 -72.579966 -70.898545 -384.88264 0 1578400 -384.88267 -384.88267 4.2585763 5.5884966 2.463992 4.7232402 -384.88267 0 1578500 -384.88267 -384.88267 -0.038653805 -0.20254003 0.028340974 0.058237636 -384.88267 0 1578600 -384.88267 -384.88267 -0.036206635 -0.0074440679 0.030423833 -0.13159967 -384.88267 0 1578700 -384.88267 -384.88267 0.0006297384 0.0007349872 0.00063334604 0.00052088194 -384.88267 0 1578752 -384.88267 -384.88267 7.0742636e-06 1.5690057e-06 -2.4294687e-07 1.9896732e-05 -384.88267 0 Loop time of 0.53915 on 1 procs for 469 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.88231393 -384.882668101 -384.882668101 Force two-norm initial, final = 0.331901 2.67028e-08 Force max component initial, final = 0.207265 2.39203e-08 Final line search alpha, max atom move = 1 2.39203e-08 Iterations, force evaluations = 469 937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45631 | 0.45631 | 0.45631 | 0.0 | 84.63 Neigh | 0.017318 | 0.017318 | 0.017318 | 0.0 | 3.21 Comm | 0.015869 | 0.015869 | 0.015869 | 0.0 | 2.94 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.10 Other | | 0.04901 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578752 -384.86082 -384.86082 67.950275 -139.86059 161.65997 182.05144 -384.86082 0 1578800 -384.86131 -384.86131 21.792786 30.196549 31.390793 3.7910146 -384.86131 0 1578900 -384.86134 -384.86134 -0.0073561506 -0.034613731 -0.0028351984 0.015380478 -384.86134 0 1579000 -384.86134 -384.86134 -0.049195632 -0.082859888 -0.050581543 -0.014145466 -384.86134 0 1579100 -384.86134 -384.86134 -0.05948051 -0.034577133 -0.076460255 -0.067404141 -384.86134 0 1579200 -384.86134 -384.86134 -0.010146772 -0.011998218 -0.0081606381 -0.010281459 -384.86134 0 1579300 -384.86134 -384.86134 -0.0096513926 -0.014968721 -0.013254548 -0.00073090932 -384.86134 0 1579352 -384.86134 -384.86134 -0.013661424 -0.015334899 -0.014252114 -0.011397258 -384.86134 0 Loop time of 0.663574 on 1 procs for 600 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.860823832 -384.861336122 -384.861336122 Force two-norm initial, final = 0.343066 2.8768e-05 Force max component initial, final = 0.2189 1.84461e-05 Final line search alpha, max atom move = 1 1.84461e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55949 | 0.55949 | 0.55949 | 0.0 | 84.31 Neigh | 0.024596 | 0.024596 | 0.024596 | 0.0 | 3.71 Comm | 0.019736 | 0.019736 | 0.019736 | 0.0 | 2.97 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.09 Other | | 0.05903 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579352 -384.83814 -384.83814 73.554006 -114.76536 143.85202 191.57535 -384.83814 0 1579353 -384.83814 -384.83814 73.554006 -114.76536 143.85202 191.57535 -384.83814 0 Loop time of 0.0213141 on 1 procs for 1 steps with 116 atoms 112.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.838144054 -384.838144054 -384.838144054 Force two-norm initial, final = 0.32565 0.32565 Force max component initial, final = 0.230372 0.230372 Final line search alpha, max atom move = 8.27941e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018002 | 0.018002 | 0.018002 | 0.0 | 84.46 Neigh | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 4.29 Comm | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Other | | 0.001752 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274 ave 4274 max 4274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579353 -384.81651 -384.81651 142.3021 -209.28144 265.7067 370.48103 -384.81651 0 1579375 -384.81825 -384.81825 -21.272347 -19.114712 -111.34822 66.645889 -384.81825 0 Loop time of 0.0554311 on 1 procs for 22 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.816513149 -384.818252323 -384.818252323 Force two-norm initial, final = 0.615571 0.158157 Force max component initial, final = 0.445509 0.133867 Final line search alpha, max atom move = 4.88043e-07 6.53329e-08 Iterations, force evaluations = 22 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037132 | 0.037132 | 0.037132 | 0.0 | 66.99 Neigh | 0.012131 | 0.012131 | 0.012131 | 0.0 | 21.89 Comm | 0.0022216 | 0.0022216 | 0.0022216 | 0.0 | 4.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.07 Other | | 0.003906 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1579375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579375 -384.80201 -384.80201 31.306673 -83.907452 -25.673611 203.50108 -384.80201 0 1579400 -384.80245 -384.80245 0.69037183 6.1055418 4.59665 -8.6310763 -384.80245 0 1579500 -384.80267 -384.80267 0.72514998 0.41506355 0.74921702 1.0111694 -384.80267 0 1579600 -384.80268 -384.80268 0.84172108 2.0873531 0.82309468 -0.38528456 -384.80268 0 1579700 -384.80268 -384.80268 0.47445534 0.83113623 0.75431336 -0.16208356 -384.80268 0 1579800 -384.80268 -384.80268 0.13529749 0.017280062 0.14501518 0.24359724 -384.80268 0 1579900 -384.80268 -384.80268 0.039072665 -0.0063879232 0.075481642 0.048124275 -384.80268 0 1580000 -384.80268 -384.80268 0.035976005 0.024415361 0.082607187 0.0009054675 -384.80268 0 1580067 -384.80268 -384.80268 -0.014064578 -0.069312896 0.00030879756 0.026810363 -384.80268 0 Loop time of 0.751113 on 1 procs for 692 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.802014108 -384.802676218 -384.802676218 Force two-norm initial, final = 0.270618 9.41841e-05 Force max component initial, final = 0.244766 8.33797e-05 Final line search alpha, max atom move = 1 8.33797e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63408 | 0.63408 | 0.63408 | 0.0 | 84.42 Neigh | 0.028053 | 0.028053 | 0.028053 | 0.0 | 3.73 Comm | 0.022429 | 0.022429 | 0.022429 | 0.0 | 2.99 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.10 Other | | 0.06567 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580067 -384.79317 -384.79317 30.925298 -39.080441 50.212548 81.643788 -384.79317 0 1580100 -384.79326 -384.79326 1.3163571 -1.0453715 3.2849712 1.7094717 -384.79326 0 1580200 -384.79327 -384.79327 0.054914097 -0.42040934 0.46401981 0.12113182 -384.79327 0 1580300 -384.79327 -384.79327 0.84236687 1.2227606 0.73866232 0.56567773 -384.79327 0 1580400 -384.79327 -384.79327 0.16204696 -0.015749012 0.30686739 0.19502251 -384.79327 0 1580500 -384.79327 -384.79327 -0.014628148 0.077756451 0.10900572 -0.23064661 -384.79327 0 1580600 -384.79327 -384.79327 -9.0294095e-05 0.00020659408 -0.0010104263 0.00053294996 -384.79327 0 1580609 -384.79327 -384.79327 7.8838949e-05 0.00067113631 6.3355459e-05 -0.00049797492 -384.79327 0 Loop time of 0.615691 on 1 procs for 542 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.79316774 -384.793267714 -384.793267714 Force two-norm initial, final = 0.127508 1.49093e-06 Force max component initial, final = 0.0982036 8.07362e-07 Final line search alpha, max atom move = 1 8.07362e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5286 | 0.5286 | 0.5286 | 0.0 | 85.85 Neigh | 0.012044 | 0.012044 | 0.012044 | 0.0 | 1.96 Comm | 0.017932 | 0.017932 | 0.017932 | 0.0 | 2.91 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.10 Other | | 0.05639 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1580609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580609 -384.79031 -384.79031 9.8944391 -11.818115 16.184083 25.317349 -384.79031 0 1580700 -384.79033 -384.79033 0.50624609 0.46411059 0.54778378 0.5068439 -384.79033 0 1580800 -384.79033 -384.79033 -0.030151397 -0.0063924829 -0.07464353 -0.0094181779 -384.79033 0 1580900 -384.79033 -384.79033 -0.015035333 -0.022949426 -0.012433097 -0.0097234761 -384.79033 0 1581000 -384.79033 -384.79033 -0.049565417 -0.052769185 -0.034555391 -0.061371676 -384.79033 0 1581100 -384.79033 -384.79033 1.7286572e-05 0.00098224522 0.0010680143 -0.0019983998 -384.79033 0 1581200 -384.79033 -384.79033 1.1153556e-09 -2.8014238e-09 1.5857614e-08 -9.7101236e-09 -384.79033 0 1581297 -384.79033 -384.79033 1.1486664e-08 9.2956587e-10 2.0857578e-08 1.2672848e-08 -384.79033 0 Loop time of 0.746107 on 1 procs for 688 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790314544 -384.790327857 -384.790327857 Force two-norm initial, final = 0.0401283 3.00253e-11 Force max component initial, final = 0.0304538 2.50893e-11 Final line search alpha, max atom move = 1 2.50893e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64975 | 0.64975 | 0.64975 | 0.0 | 87.09 Neigh | 0.0055461 | 0.0055461 | 0.0055461 | 0.0 | 0.74 Comm | 0.021377 | 0.021377 | 0.021377 | 0.0 | 2.87 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.10 Other | | 0.06858 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581297 -384.79413 -384.79413 -11.978706 14.989851 -18.382213 -32.543754 -384.79413 0 1581300 -384.79413 -384.79413 6.3163247 -4.6338016 10.865281 12.717495 -384.79413 0 1581400 -384.79414 -384.79414 -0.36557303 -0.67792535 -0.60448734 0.18569358 -384.79414 0 1581500 -384.79414 -384.79414 -0.44865094 -0.32473367 -1.0578021 0.036582997 -384.79414 0 1581600 -384.79414 -384.79414 -0.037179579 -0.040937055 -0.055893233 -0.014708449 -384.79414 0 1581700 -384.79414 -384.79414 0.00038863587 0.0012047696 0.00054851828 -0.00058738025 -384.79414 0 1581800 -384.79414 -384.79414 3.5824589e-07 -2.9126617e-06 3.1820944e-06 8.05305e-07 -384.79414 0 1581900 -384.79414 -384.79414 7.0557167e-10 4.7136479e-07 -8.071311e-07 3.3788302e-07 -384.79414 0 1581994 -384.79414 -384.79414 4.5306809e-09 -3.8303595e-09 -5.9174587e-09 2.3339861e-08 -384.79414 0 Loop time of 0.752762 on 1 procs for 697 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.79412645 -384.794144992 -384.794144992 Force two-norm initial, final = 0.0498235 3.10394e-11 Force max component initial, final = 0.0391469 2.8076e-11 Final line search alpha, max atom move = 1 2.8076e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65822 | 0.65822 | 0.65822 | 0.0 | 87.44 Neigh | 0.0050359 | 0.0050359 | 0.0050359 | 0.0 | 0.67 Comm | 0.021001 | 0.021001 | 0.021001 | 0.0 | 2.79 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.09 Other | | 0.06763 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1581994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581994 -384.80427 -384.80427 -32.397638 41.344066 -51.422339 -87.11464 -384.80427 0 1582000 -384.80434 -384.80434 83.495317 91.5732 72.125581 86.787171 -384.80434 0 1582100 -384.80438 -384.80438 1.1774678 2.0010408 -2.1335003 3.6648629 -384.80438 0 1582200 -384.80438 -384.80438 -0.34350378 -0.29692976 -0.40653681 -0.32704477 -384.80438 0 1582300 -384.80438 -384.80438 -0.16912995 -0.17285896 -0.15510911 -0.17942179 -384.80438 0 1582400 -384.80438 -384.80438 0.0002604623 0.00015395191 0.00088839319 -0.00026095818 -384.80438 0 1582500 -384.80438 -384.80438 -9.8640504e-06 -2.0631515e-05 -2.3390043e-05 1.4429406e-05 -384.80438 0 1582600 -384.80438 -384.80438 -4.614424e-08 -4.5552532e-07 4.2343955e-07 -1.0634695e-07 -384.80438 0 1582674 -384.80438 -384.80438 6.0261673e-09 8.6031916e-10 9.2811322e-09 7.9370505e-09 -384.80438 0 Loop time of 0.744002 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 = -384.804267743 -384.804380759 -384.804380759 Force two-norm initial, final = 0.134548 1.62034e-11 Force max component initial, final = 0.104788 1.1164e-11 Final line search alpha, max atom move = 1 1.1164e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64001 | 0.64001 | 0.64001 | 0.0 | 86.02 Neigh | 0.015025 | 0.015025 | 0.015025 | 0.0 | 2.02 Comm | 0.021229 | 0.021229 | 0.021229 | 0.0 | 2.85 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.09 Other | | 0.06689 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582674 -384.8193 -384.8193 -47.108825 67.797401 -79.344793 -129.77908 -384.8193 0 1582700 -384.81953 -384.81953 11.771709 -2.4148191 15.220282 22.509664 -384.81953 0 1582800 -384.81956 -384.81956 0.034011418 0.20408516 0.058506875 -0.16055778 -384.81956 0 1582900 -384.81956 -384.81956 -0.15586224 -0.15912986 -0.25441559 -0.054041282 -384.81956 0 1583000 -384.81956 -384.81956 -0.020504356 0.041834842 -0.039560237 -0.063787671 -384.81956 0 1583100 -384.81956 -384.81956 -0.0023182349 0.00077542896 0.0063277008 -0.014057835 -384.81956 0 1583200 -384.81956 -384.81956 -2.6607768e-06 -2.9922186e-06 -7.2405867e-07 -4.2660532e-06 -384.81956 0 1583300 -384.81956 -384.81956 -8.6316492e-10 1.4809853e-10 9.1810392e-09 -1.1918633e-08 -384.81956 0 1583400 -384.81956 -384.81956 -3.1594413e-10 2.5337637e-09 -2.5997022e-09 -8.8189394e-10 -384.81956 0 1583422 -384.81956 -384.81956 -8.3576402e-09 -7.2321151e-09 -5.4031286e-09 -1.2437677e-08 -384.81956 0 Loop time of 0.798969 on 1 procs for 748 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.819298436 -384.819556149 -384.819556149 Force two-norm initial, final = 0.204977 1.89937e-11 Force max component initial, final = 0.156101 1.49614e-11 Final line search alpha, max atom move = 1 1.49614e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68722 | 0.68722 | 0.68722 | 0.0 | 86.01 Neigh | 0.01712 | 0.01712 | 0.01712 | 0.0 | 2.14 Comm | 0.022986 | 0.022986 | 0.022986 | 0.0 | 2.88 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.10 Other | | 0.07071 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583422 -384.83886 -384.83886 -61.038443 90.811265 -109.77147 -164.15513 -384.83886 0 1583500 -384.83927 -384.83927 4.9725572 1.6657951 7.3145625 5.9373139 -384.83927 0 1583600 -384.83928 -384.83928 -0.64653766 -0.49842784 -1.1290158 -0.31216936 -384.83928 0 1583700 -384.83928 -384.83928 -0.32680284 -0.71843844 -0.17727949 -0.084690584 -384.83928 0 1583800 -384.83928 -384.83928 0.0020917454 0.011498876 0.0077975239 -0.013021164 -384.83928 0 1583900 -384.83928 -384.83928 0.0010819541 -0.0116511 0.0083753506 0.0065216121 -384.83928 0 1584000 -384.83928 -384.83928 3.7794658e-06 -4.0202547e-05 7.8765273e-05 -2.7224328e-05 -384.83928 0 1584100 -384.83928 -384.83928 7.0818697e-08 5.7527752e-07 7.7529023e-07 -1.1381117e-06 -384.83928 0 1584161 -384.83928 -384.83928 1.7468232e-07 1.6530849e-07 1.6585076e-07 1.9288772e-07 -384.83928 0 Loop time of 0.7823 on 1 procs for 739 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.838860001 -384.839277778 -384.839277778 Force two-norm initial, final = 0.267129 4.26502e-10 Force max component initial, final = 0.197436 2.32015e-10 Final line search alpha, max atom move = 1 2.32015e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66619 | 0.66619 | 0.66619 | 0.0 | 85.16 Neigh | 0.024086 | 0.024086 | 0.024086 | 0.0 | 3.08 Comm | 0.022681 | 0.022681 | 0.022681 | 0.0 | 2.90 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.10 Other | | 0.06843 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584161 -384.86126 -384.86126 -69.535848 113.30407 -138.2673 -183.64431 -384.86126 0 1584200 -384.86176 -384.86176 -1.8206876 -4.8891499 -0.056671715 -0.51624117 -384.86176 0 1584300 -384.86178 -384.86178 0.27726624 0.73296992 -0.97011092 1.0689397 -384.86178 0 1584400 -384.86178 -384.86178 -0.046210457 -0.19314423 0.23759163 -0.18307877 -384.86178 0 1584500 -384.86178 -384.86178 -0.14104724 -0.44870968 -0.11573154 0.14129949 -384.86178 0 1584600 -384.86178 -384.86178 0.0016524149 0.00084296255 0.0053577683 -0.0012434862 -384.86178 0 1584700 -384.86178 -384.86178 -0.00015449642 -0.0001446881 -0.00023246515 -8.6336027e-05 -384.86178 0 1584800 -384.86178 -384.86178 2.7236588e-06 2.5079965e-06 6.0813792e-06 -4.1839919e-07 -384.86178 0 1584900 -384.86178 -384.86178 -6.0149364e-08 -1.2189105e-08 -3.7099716e-08 -1.3115927e-07 -384.86178 0 1584976 -384.86178 -384.86178 -9.3965268e-09 -8.2187662e-09 -1.3859843e-08 -6.1109709e-09 -384.86178 0 Loop time of 0.901528 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 = -384.861256024 -384.861778846 -384.861778846 Force two-norm initial, final = 0.314115 2.48356e-11 Force max component initial, final = 0.220858 1.66694e-11 Final line search alpha, max atom move = 1 1.66694e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76836 | 0.76836 | 0.76836 | 0.0 | 85.23 Neigh | 0.026581 | 0.026581 | 0.026581 | 0.0 | 2.95 Comm | 0.026464 | 0.026464 | 0.026464 | 0.0 | 2.94 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.09 Other | | 0.07911 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 57 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584976 -384.88212 -384.88212 -63.083194 137.91765 -155.54393 -171.6233 -384.88212 0 1585000 -384.88255 -384.88255 18.957721 -5.5584907 46.082147 16.349505 -384.88255 0 1585100 -384.8826 -384.8826 12.284718 16.739952 6.4735721 13.640629 -384.8826 0 1585200 -384.88261 -384.88261 0.1493418 0.4219322 0.065399087 -0.039305884 -384.88261 0 1585300 -384.88261 -384.88261 -0.00090862138 -0.0015797473 0.0017407835 -0.0028869004 -384.88261 0 1585400 -384.88261 -384.88261 -2.7695594e-06 -4.4168199e-06 -1.4253468e-06 -2.4665117e-06 -384.88261 0 1585427 -384.88261 -384.88261 3.2806195e-08 8.3344408e-08 -1.877194e-08 3.3846117e-08 -384.88261 0 Loop time of 0.490281 on 1 procs for 451 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.882122617 -384.88260782 -384.88260782 Force two-norm initial, final = 0.329224 1.23514e-09 Force max component initial, final = 0.206381 2.81023e-10 Final line search alpha, max atom move = 1 2.81023e-10 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41382 | 0.41382 | 0.41382 | 0.0 | 84.40 Neigh | 0.019031 | 0.019031 | 0.019031 | 0.0 | 3.88 Comm | 0.014344 | 0.014344 | 0.014344 | 0.0 | 2.93 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.09 Other | | 0.04253 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 1585427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585427 -384.89831 -384.89831 -48.059643 153.93945 -166.42957 -131.68881 -384.89831 0 1585500 -384.89863 -384.89863 -0.13110509 8.4230502 3.9580852 -12.774451 -384.89863 0 1585600 -384.89863 -384.89863 0.076588261 0.061370484 -0.18489934 0.35329364 -384.89863 0 1585700 -384.89863 -384.89863 0.1682713 0.38257964 0.039852089 0.082382165 -384.89863 0 1585800 -384.89863 -384.89863 -0.55642373 -0.51207325 -0.715163 -0.44203494 -384.89863 0 1585900 -384.89863 -384.89863 0.0019250958 0.021067329 0.00048532192 -0.015777364 -384.89863 0 1586000 -384.89863 -384.89863 0.00082163891 0.00083826752 0.00057641942 0.0010502298 -384.89863 0 1586100 -384.89863 -384.89863 0.00063048476 0.00052380266 0.0013887901 -2.1138485e-05 -384.89863 0 1586139 -384.89863 -384.89863 3.8126996e-06 8.1006633e-06 -1.7069096e-06 5.0443449e-06 -384.89863 0 Loop time of 0.739846 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.898305382 -384.898627623 -384.898627623 Force two-norm initial, final = 0.318403 2.33567e-07 Force max component initial, final = 0.200118 5.32675e-08 Final line search alpha, max atom move = 1 5.32675e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64171 | 0.64171 | 0.64171 | 0.0 | 86.74 Neigh | 0.010902 | 0.010902 | 0.010902 | 0.0 | 1.47 Comm | 0.020983 | 0.020983 | 0.020983 | 0.0 | 2.84 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.09 Other | | 0.06538 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1586139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586139 -384.90581 -384.90581 -21.944148 161.07317 -167.29483 -59.610782 -384.90581 0 1586200 -384.90594 -384.90594 -0.0097215126 0.1290796 -0.053323765 -0.10492037 -384.90594 0 1586300 -384.90594 -384.90594 -0.016096336 0.052627176 -0.090387998 -0.010528186 -384.90594 0 1586400 -384.90594 -384.90594 -0.04820043 -0.061670262 -0.027487935 -0.055443093 -384.90594 0 1586500 -384.90594 -384.90594 -0.021096131 -0.056309843 0.010294672 -0.017273221 -384.90594 0 1586600 -384.90594 -384.90594 -0.0016208771 -0.004257366 0.00096989458 -0.0015751599 -384.90594 0 1586700 -384.90594 -384.90594 -0.0030497788 -0.0031376812 -0.0044892577 -0.0015223976 -384.90594 0 1586800 -384.90594 -384.90594 -0.00053071587 -0.00032377371 -0.00052325313 -0.00074512077 -384.90594 0 1586900 -384.90594 -384.90594 5.0810053e-07 3.5666458e-07 6.4391981e-07 5.2371719e-07 -384.90594 0 1586936 -384.90594 -384.90594 1.1558332e-08 2.3937747e-08 7.0731153e-09 3.6641331e-09 -384.90594 0 Loop time of 0.886101 on 1 procs for 797 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.905812256 -384.905938892 -384.905938892 Force two-norm initial, final = 0.289096 3.0447e-11 Force max component initial, final = 0.201146 2.87706e-11 Final line search alpha, max atom move = 1 2.87706e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7766 | 0.7766 | 0.7766 | 0.0 | 87.64 Neigh | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.09 Comm | 0.024797 | 0.024797 | 0.024797 | 0.0 | 2.80 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.10 Other | | 0.0829 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586936 -384.90017 -384.90017 17.45885 161.42976 -156.94789 47.894682 -384.90017 0 1587000 -384.90027 -384.90027 -1.8707365 -3.0847355 -1.8347785 -0.69269548 -384.90027 0 1587100 -384.90027 -384.90027 -1.1178377 -0.61566066 -0.99584626 -1.7420062 -384.90027 0 1587200 -384.90027 -384.90027 -0.69423923 -1.1314285 -0.64733466 -0.30395454 -384.90027 0 1587300 -384.90027 -384.90027 -0.56979206 -0.81194511 -0.58261603 -0.31481505 -384.90027 0 1587400 -384.90028 -384.90028 0.0056556513 0.057721079 -0.2848367 0.24408258 -384.90028 0 1587496 -384.90028 -384.90028 -0.00090829127 0.0019122799 0.00013381474 -0.0047709684 -384.90028 0 Loop time of 0.580286 on 1 procs for 560 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.900165554 -384.900275302 -384.900275302 Force two-norm initial, final = 0.277469 9.96204e-06 Force max component initial, final = 0.194088 5.736e-06 Final line search alpha, max atom move = 1 5.736e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50665 | 0.50665 | 0.50665 | 0.0 | 87.31 Neigh | 0.0047238 | 0.0047238 | 0.0047238 | 0.0 | 0.81 Comm | 0.01608 | 0.01608 | 0.01608 | 0.0 | 2.77 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.10 Other | | 0.05218 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 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 : 1587496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587496 -384.87897 -384.87897 63.902171 148.92045 -135.47568 178.26175 -384.87897 0 1587500 -384.87907 -384.87907 -47.113122 -93.460994 -89.009795 41.131422 -384.87907 0 1587600 -384.87949 -384.87949 -6.3087665 -11.88974 -1.8634781 -5.1730816 -384.87949 0 1587700 -384.8795 -384.8795 0.24201701 0.031731521 0.69983949 -0.0055199951 -384.8795 0 1587800 -384.8795 -384.8795 0.10722599 0.21622294 0.16901455 -0.063559529 -384.8795 0 1587900 -384.8795 -384.8795 0.011469227 -0.33256567 0.18150676 0.18546659 -384.8795 0 1588000 -384.8795 -384.8795 0.012600839 0.029195083 -0.0095228453 0.01813028 -384.8795 0 1588100 -384.8795 -384.8795 0.034036995 0.03849356 0.027313358 0.036304067 -384.8795 0 1588200 -384.8795 -384.8795 0.00095623518 0.0061291227 -0.0028402239 -0.00042019323 -384.8795 0 1588300 -384.8795 -384.8795 1.638917e-06 7.6823412e-06 1.8968144e-05 -2.1733734e-05 -384.8795 0 1588400 -384.8795 -384.8795 5.8915217e-07 -4.6188665e-07 1.4446803e-06 7.8466285e-07 -384.8795 0 1588453 -384.8795 -384.8795 -7.7496558e-08 -1.3359459e-07 -6.5961184e-08 -3.2933897e-08 -384.8795 0 Loop time of 1.01987 on 1 procs for 957 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.878973856 -384.879495659 -384.879495659 Force two-norm initial, final = 0.329157 1.83975e-10 Force max component initial, final = 0.21433 1.60606e-10 Final line search alpha, max atom move = 1 1.60606e-10 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87691 | 0.87691 | 0.87691 | 0.0 | 85.98 Neigh | 0.0226 | 0.0226 | 0.0226 | 0.0 | 2.22 Comm | 0.029185 | 0.029185 | 0.029185 | 0.0 | 2.86 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.03 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.10 Other | | 0.08994 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588453 -384.84121 -384.84121 115.73468 131.74597 -105.41151 320.8696 -384.84121 0 1588500 -384.84264 -384.84264 -0.65412875 -2.0136442 -2.6333532 2.6846112 -384.84264 0 1588600 -384.84269 -384.84269 -0.13602754 -0.1791368 -0.46904159 0.24009577 -384.84269 0 1588700 -384.84269 -384.84269 -0.54335343 -0.17036941 -0.46872538 -0.99096551 -384.84269 0 1588800 -384.84269 -384.84269 -0.00093152243 -0.0045461156 0.0011914203 0.00056012802 -384.84269 0 1588900 -384.84269 -384.84269 -8.7511456e-07 -1.5637632e-05 1.1661595e-05 1.3506936e-06 -384.84269 0 1588965 -384.84269 -384.84269 8.2283205e-07 5.114928e-07 2.9319831e-06 -9.7497979e-07 -384.84269 0 Loop time of 0.595741 on 1 procs for 512 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 = -384.841206092 -384.842692564 -384.842692564 Force two-norm initial, final = 0.449259 3.82988e-09 Force max component initial, final = 0.385824 3.52699e-09 Final line search alpha, max atom move = 1 3.52699e-09 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49372 | 0.49372 | 0.49372 | 0.0 | 82.87 Neigh | 0.031495 | 0.031495 | 0.031495 | 0.0 | 5.29 Comm | 0.017903 | 0.017903 | 0.017903 | 0.0 | 3.01 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.10 Other | | 0.05194 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588965 -384.78947 -384.78947 162.29648 103.17524 -71.367784 455.08197 -384.78947 0 1589000 -384.7921 -384.7921 -1.5257251 4.2390631 -13.333154 4.5169158 -384.7921 0 1589100 -384.79228 -384.79228 0.17490674 1.1580042 -1.2994809 0.66619694 -384.79228 0 1589200 -384.79228 -384.79228 1.2818979 1.6635927 0.20772774 1.9743734 -384.79228 0 1589300 -384.79228 -384.79228 -0.38724432 0.53984174 -0.86893205 -0.83264266 -384.79228 0 1589400 -384.79228 -384.79228 0.028351077 0.03460338 0.026774377 0.023675475 -384.79228 0 1589500 -384.79228 -384.79228 0.0001767075 -0.0039724172 -0.0064036736 0.010906213 -384.79228 0 1589546 -384.79228 -384.79228 -0.0022935371 0.0035689456 -0.0030776502 -0.0073719067 -384.79228 0 Loop time of 0.669491 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 = -384.789470853 -384.792283364 -384.792283364 Force two-norm initial, final = 0.587542 1.06648e-05 Force max component initial, final = 0.547289 8.86343e-06 Final line search alpha, max atom move = 1 8.86343e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55919 | 0.55919 | 0.55919 | 0.0 | 83.52 Neigh | 0.030535 | 0.030535 | 0.030535 | 0.0 | 4.56 Comm | 0.01997 | 0.01997 | 0.01997 | 0.0 | 2.98 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.11 Other | | 0.05896 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 59 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 : 1589546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589546 -384.72919 -384.72919 194.08242 68.00493 -41.599481 555.8418 -384.72919 0 1589600 -384.73249 -384.73249 -1.9821794 -8.167068 -3.7179025 5.9384322 -384.73249 0 1589700 -384.73259 -384.73259 18.789023 16.841527 27.760382 11.765158 -384.73259 0 1589800 -384.73261 -384.73261 0.046880552 0.069641491 -0.83084029 0.90184046 -384.73261 0 1589900 -384.73261 -384.73261 -0.46231309 -0.36748725 -0.50250133 -0.51695068 -384.73261 0 1590000 -384.73261 -384.73261 -5.4445163e-05 0.0008607007 -0.001131976 0.00010793976 -384.73261 0 1590100 -384.73261 -384.73261 0.00081688611 0.0010176314 0.00055574591 0.000877281 -384.73261 0 1590200 -384.73261 -384.73261 3.0797912e-06 3.2736242e-05 -9.5730259e-06 -1.3923842e-05 -384.73261 0 1590300 -384.73261 -384.73261 4.6313634e-07 4.8958813e-07 4.1981271e-07 4.8000818e-07 -384.73261 0 1590331 -384.73261 -384.73261 -5.5212319e-10 1.3935072e-10 -2.5407614e-09 7.4504113e-10 -384.73261 0 Loop time of 0.914803 on 1 procs for 785 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.729192405 -384.73260618 -384.73260618 Force two-norm initial, final = 0.699917 7.54149e-12 Force max component initial, final = 0.668612 3.05748e-12 Final line search alpha, max atom move = 1 3.05748e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7636 | 0.7636 | 0.7636 | 0.0 | 83.47 Neigh | 0.042669 | 0.042669 | 0.042669 | 0.0 | 4.66 Comm | 0.027418 | 0.027418 | 0.027418 | 0.0 | 3.00 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.09 Other | | 0.0801 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590331 -384.66338 -384.66338 217.29757 41.067852 -13.017134 623.84201 -384.66338 0 1590400 -384.66763 -384.66763 -7.5603834 -14.132497 -8.2456121 -0.30304084 -384.66763 0 1590500 -384.66768 -384.66768 0.50043936 0.48819099 0.43645597 0.5766711 -384.66768 0 1590600 -384.66768 -384.66768 -0.50873766 -0.53824087 -0.56019094 -0.42778115 -384.66768 0 1590700 -384.66768 -384.66768 -0.094126609 -0.10049733 -0.084814044 -0.09706845 -384.66768 0 1590800 -384.66768 -384.66768 0.074017697 0.17205569 -0.17401223 0.22400963 -384.66768 0 1590900 -384.66768 -384.66768 0.032212036 0.011625721 0.046314755 0.038695632 -384.66768 0 1591000 -384.66768 -384.66768 -0.00049509859 0.0045094997 0.0040175857 -0.010012381 -384.66768 0 1591100 -384.66768 -384.66768 2.1002303e-05 2.1325922e-05 1.8854372e-05 2.2826614e-05 -384.66768 0 1591200 -384.66768 -384.66768 -5.3730307e-08 -9.1618565e-08 -4.6207388e-08 -2.3364969e-08 -384.66768 0 1591237 -384.66768 -384.66768 3.6507839e-09 -6.8361291e-09 8.5437036e-09 9.2447771e-09 -384.66768 0 Loop time of 1.02826 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.66337658 -384.66767905 -384.66767905 Force two-norm initial, final = 0.779264 1.74304e-11 Force max component initial, final = 0.750618 1.11205e-11 Final line search alpha, max atom move = 1 1.11205e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87066 | 0.87066 | 0.87066 | 0.0 | 84.67 Neigh | 0.035275 | 0.035275 | 0.035275 | 0.0 | 3.43 Comm | 0.03024 | 0.03024 | 0.03024 | 0.0 | 2.94 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.10 Other | | 0.0909 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 65 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591237 -384.59731 -384.59731 225.88287 17.127617 8.8606786 651.66033 -384.59731 0 1591253 -384.60127 -384.60127 4.0734351 9.0177296 9.130311 -5.9277351 -384.60127 0 Loop time of 0.0422299 on 1 procs for 16 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.597311596 -384.601265726 -384.601265726 Force two-norm initial, final = 0.811945 0.0431904 Force max component initial, final = 0.784348 0.0123561 Final line search alpha, max atom move = 3.5477e-06 4.38356e-08 Iterations, force evaluations = 16 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031037 | 0.031037 | 0.031037 | 0.0 | 73.49 Neigh | 0.0065737 | 0.0065737 | 0.0065737 | 0.0 | 15.57 Comm | 0.0014856 | 0.0014856 | 0.0014856 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.07 Other | | 0.003102 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1591253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591253 -384.53128 -384.53128 231.51579 6.7005484 30.543842 657.30297 -384.53128 0 1591271 -384.53706 -384.53706 -267.58242 -453.75754 -66.501345 -282.48836 -384.53706 0 Loop time of 0.0466611 on 1 procs for 18 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.531276002 -384.537058181 -384.537058181 Force two-norm initial, final = 0.822944 0.650347 Force max component initial, final = 0.791407 0.546583 Final line search alpha, max atom move = 2.08018e-08 1.13699e-08 Iterations, force evaluations = 18 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033383 | 0.033383 | 0.033383 | 0.0 | 71.54 Neigh | 0.0082133 | 0.0082133 | 0.0082133 | 0.0 | 17.60 Comm | 0.0017233 | 0.0017233 | 0.0017233 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.08 Other | | 0.003306 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1591271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591271 -384.47226 -384.47226 -51.753223 -467.98724 -34.558534 347.2861 -384.47226 0 1591279 -384.47586 -384.47586 246.66797 -163.73055 594.95155 308.78291 -384.47586 0 Loop time of 0.0302432 on 1 procs for 8 steps with 116 atoms 105.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.472264811 -384.475855892 -384.475855892 Force two-norm initial, final = 0.729895 0.835804 Force max component initial, final = 0.563875 0.717019 Final line search alpha, max atom move = 1.33005e-08 9.53674e-09 Iterations, force evaluations = 8 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024229 | 0.024229 | 0.024229 | 0.0 | 80.11 Neigh | 0.0027766 | 0.0027766 | 0.0027766 | 0.0 | 9.18 Comm | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.10 Other | | 0.002254 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1591279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591279 -384.41541 -384.41541 451.05869 -186.49911 634.09005 905.58513 -384.41541 0 1591295 -384.42311 -384.42311 60.734934 50.595743 69.110717 62.498344 -384.42311 0 Loop time of 0.0438051 on 1 procs for 16 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.415412667 -384.423108136 -384.423108136 Force two-norm initial, final = 1.36483 0.152748 Force max component initial, final = 1.09079 0.0832281 Final line search alpha, max atom move = 3.24483e-07 2.70061e-08 Iterations, force evaluations = 16 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032225 | 0.032225 | 0.032225 | 0.0 | 73.56 Neigh | 0.0066407 | 0.0066407 | 0.0066407 | 0.0 | 15.16 Comm | 0.0015266 | 0.0015266 | 0.0015266 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.09 Other | | 0.003375 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4296 ave 4296 max 4296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1591295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591295 -384.37028 -384.37028 242.60261 24.869431 108.40908 594.52933 -384.37028 0 1591300 -384.37433 -384.37433 -183.21645 -382.38749 -563.25669 395.99482 -384.37433 0 1591320 -384.37938 -384.37938 132.04269 332.3537 -140.9993 204.77366 -384.37938 0 Loop time of 0.0728889 on 1 procs for 25 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 = -384.370277521 -384.379380641 -384.379380641 Force two-norm initial, final = 0.762936 0.50425 Force max component initial, final = 0.716521 0.400885 Final line search alpha, max atom move = 2.78614e-08 1.11692e-08 Iterations, force evaluations = 25 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048198 | 0.048198 | 0.048198 | 0.0 | 66.12 Neigh | 0.016627 | 0.016627 | 0.016627 | 0.0 | 22.81 Comm | 0.0028048 | 0.0028048 | 0.0028048 | 0.0 | 3.85 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.07 Other | | 0.005188 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 32 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 : 1591320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591320 -384.33945 -384.33945 273.66258 304.31601 -110.69012 627.36185 -384.33945 0 1591335 -384.34262 -384.34262 134.36045 68.386316 159.69532 174.99971 -384.34262 0 Loop time of 0.042347 on 1 procs for 15 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.339454856 -384.342621835 -384.342621835 Force two-norm initial, final = 0.866011 0.30602 Force max component initial, final = 0.756283 0.210921 Final line search alpha, max atom move = 7.49451e-08 1.58075e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031393 | 0.031393 | 0.031393 | 0.0 | 74.13 Neigh | 0.0061665 | 0.0061665 | 0.0061665 | 0.0 | 14.56 Comm | 0.0014441 | 0.0014441 | 0.0014441 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.10 Other | | 0.003301 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1591335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591335 -384.3092 -384.3092 254.68071 47.591442 189.77548 526.67522 -384.3092 0 1591355 -384.31299 -384.31299 -34.398285 44.441007 -50.763214 -96.872647 -384.31299 0 Loop time of 0.054106 on 1 procs for 20 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.309201385 -384.31298977 -384.31298977 Force two-norm initial, final = 0.695768 0.183009 Force max component initial, final = 0.635056 0.116799 Final line search alpha, max atom move = 2.56854e-07 3.00003e-08 Iterations, force evaluations = 20 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037571 | 0.037571 | 0.037571 | 0.0 | 69.44 Neigh | 0.010697 | 0.010697 | 0.010697 | 0.0 | 19.77 Comm | 0.0019662 | 0.0019662 | 0.0019662 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.09 Other | | 0.003824 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1591355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591355 -384.28848 -384.28848 55.279968 28.521631 -27.391167 164.70944 -384.28848 0 1591383 -384.29276 -384.29276 135.29751 -53.283394 248.8384 210.33751 -384.29276 0 Loop time of 0.0719712 on 1 procs for 28 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 = -384.288484586 -384.292757213 -384.292757213 Force two-norm initial, final = 0.267082 0.418463 Force max component initial, final = 0.198691 0.300261 Final line search alpha, max atom move = 6.3523e-08 1.90735e-08 Iterations, force evaluations = 28 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04738 | 0.04738 | 0.04738 | 0.0 | 65.83 Neigh | 0.016781 | 0.016781 | 0.016781 | 0.0 | 23.32 Comm | 0.0027645 | 0.0027645 | 0.0027645 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.08 Other | | 0.004988 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1591383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591383 -384.27722 -384.27722 193.31062 -63.181075 264.48664 378.6263 -384.27722 0 1591400 -384.27962 -384.27962 153.72557 220.19904 321.93903 -80.961366 -384.27962 0 1591500 -384.2831 -384.2831 -12.843611 -21.326074 -40.618232 23.413474 -384.2831 0 1591551 -384.28314 -384.28314 -0.23593257 -3.5373284 -1.6099189 4.4394496 -384.28314 0 Loop time of 0.236172 on 1 procs for 168 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.277222941 -384.283141378 -384.283141378 Force two-norm initial, final = 0.583523 0.00756629 Force max component initial, final = 0.456727 0.00535566 Final line search alpha, max atom move = 0.00012207 6.53767e-07 Iterations, force evaluations = 168 361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17134 | 0.17134 | 0.17134 | 0.0 | 72.55 Neigh | 0.037976 | 0.037976 | 0.037976 | 0.0 | 16.08 Comm | 0.0084558 | 0.0084558 | 0.0084558 | 0.0 | 3.58 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.09 Other | | 0.01816 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591551 -384.27675 -384.27675 23.994862 -9.7092467 4.3199577 77.373875 -384.27675 0 1591600 -384.27684 -384.27684 -2.141815 -0.61891408 -2.3095398 -3.496991 -384.27684 0 1591700 -384.27685 -384.27685 -1.5910788 0.67992881 -2.4367367 -3.0164286 -384.27685 0 1591800 -384.27685 -384.27685 -1.0546712 -0.77994498 -0.70119818 -1.6828703 -384.27685 0 1591900 -384.27685 -384.27685 -1.2261187 -0.37507123 -1.2258483 -2.0774365 -384.27685 0 1592000 -384.27685 -384.27685 -0.16773093 -0.47996183 0.72023714 -0.74346809 -384.27685 0 1592100 -384.27685 -384.27685 -0.12834693 0.10857278 0.1374669 -0.63108046 -384.27685 0 1592200 -384.27685 -384.27685 0.39003915 0.34513446 0.27705085 0.54793215 -384.27685 0 1592300 -384.27685 -384.27685 -0.012029928 -0.029752533 -0.011160675 0.0048234235 -384.27685 0 1592400 -384.27685 -384.27685 -0.015900748 -0.031522152 -0.0086201573 -0.0075599357 -384.27685 0 1592497 -384.27685 -384.27685 2.4265123e-05 4.0103782e-05 1.0305213e-06 3.1661067e-05 -384.27685 0 Loop time of 1.01849 on 1 procs for 946 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.276754195 -384.276851312 -384.276851312 Force two-norm initial, final = 0.0970663 1.94495e-07 Force max component initial, final = 0.0933644 4.83956e-08 Final line search alpha, max atom move = 1 4.83956e-08 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87981 | 0.87981 | 0.87981 | 0.0 | 86.38 Neigh | 0.016188 | 0.016188 | 0.016188 | 0.0 | 1.59 Comm | 0.029415 | 0.029415 | 0.029415 | 0.0 | 2.89 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.10 Other | | 0.09189 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592497 -384.2773 -384.2773 -1.7106939 1.5137642 -1.8174832 -4.8283625 -384.2773 0 1592500 -384.2773 -384.2773 6.7982675 -15.010901 18.680228 16.725476 -384.2773 0 1592600 -384.2773 -384.2773 -0.22237831 -0.039877763 -0.53771039 -0.089546771 -384.2773 0 1592700 -384.2773 -384.2773 -0.18341428 -0.30800686 -0.29638 0.054144019 -384.2773 0 1592725 -384.2773 -384.2773 0.047894839 0.027594444 0.046519457 0.069570616 -384.2773 0 Loop time of 0.221918 on 1 procs for 228 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 = -384.277296894 -384.277301264 -384.277301264 Force two-norm initial, final = 0.00882751 0.000148526 Force max component initial, final = 0.00582652 8.39529e-05 Final line search alpha, max atom move = 1 8.39529e-05 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19449 | 0.19449 | 0.19449 | 0.0 | 87.64 Neigh | 0.0015352 | 0.0015352 | 0.0015352 | 0.0 | 0.69 Comm | 0.0062184 | 0.0062184 | 0.0062184 | 0.0 | 2.80 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.10 Other | | 0.01941 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592725 -384.2844 -384.2844 -27.053989 7.8243415 -8.175359 -80.81095 -384.2844 0 1592800 -384.28449 -384.28449 0.67813354 0.59726303 1.0148652 0.4222724 -384.28449 0 1592900 -384.28449 -384.28449 0.65260377 0.44348929 1.1655882 0.34873385 -384.28449 0 1593000 -384.28449 -384.28449 -0.00010022264 0.0083794322 -0.00098117181 -0.0076989283 -384.28449 0 1593100 -384.28449 -384.28449 1.9881746e-08 6.4842298e-05 -6.3059014e-05 -1.7236385e-06 -384.28449 0 1593193 -384.28449 -384.28449 -1.9863171e-10 -3.8329603e-10 -1.8886486e-09 1.6760495e-09 -384.28449 0 Loop time of 0.50287 on 1 procs for 468 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 = -384.284397189 -384.28449165 -384.28449165 Force two-norm initial, final = 0.101609 4.54755e-12 Force max component initial, final = 0.0975165 2.27896e-12 Final line search alpha, max atom move = 1 2.27896e-12 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43013 | 0.43013 | 0.43013 | 0.0 | 85.54 Neigh | 0.012836 | 0.012836 | 0.012836 | 0.0 | 2.55 Comm | 0.014735 | 0.014735 | 0.014735 | 0.0 | 2.93 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.10 Other | | 0.04459 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1593193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593193 -384.29941 -384.29941 -57.067365 8.6084092 -15.911707 -163.8988 -384.29941 0 1593200 -384.29963 -384.29963 -13.989348 -10.337346 -7.8348696 -23.795827 -384.29963 0 1593300 -384.29975 -384.29975 -1.282807 -2.0764461 0.13195071 -1.9039257 -384.29975 0 1593400 -384.29975 -384.29975 0.69326374 1.2615367 -0.450193 1.2684475 -384.29975 0 1593500 -384.29975 -384.29975 0.1607618 0.11555673 0.40814462 -0.041415956 -384.29975 0 1593600 -384.29975 -384.29975 0.0092881626 0.0084583092 0.0090911678 0.010315011 -384.29975 0 1593700 -384.29975 -384.29975 8.4738176e-05 7.7647587e-05 9.335614e-05 8.3210801e-05 -384.29975 0 1593800 -384.29975 -384.29975 1.0587516e-06 1.3616449e-06 1.3742613e-06 4.4034847e-07 -384.29975 0 1593900 -384.29975 -384.29975 3.6682414e-09 -8.1117241e-09 1.0399646e-08 8.7168024e-09 -384.29975 0 1593929 -384.29975 -384.29975 6.8690616e-09 5.7854173e-09 6.8216846e-09 8.0000828e-09 -384.29975 0 Loop time of 0.830134 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 = -384.299405047 -384.299754089 -384.299754089 Force two-norm initial, final = 0.204587 1.54435e-11 Force max component initial, final = 0.197769 9.65358e-12 Final line search alpha, max atom move = 1 9.65358e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70755 | 0.70755 | 0.70755 | 0.0 | 85.23 Neigh | 0.021648 | 0.021648 | 0.021648 | 0.0 | 2.61 Comm | 0.024268 | 0.024268 | 0.024268 | 0.0 | 2.92 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.10 Other | | 0.07566 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593929 -384.32172 -384.32172 -83.478223 12.12988 -22.740729 -239.82382 -384.32172 0 1594000 -384.32246 -384.32246 2.2319017 -1.1914107 1.4026966 6.4844191 -384.32246 0 1594100 -384.32247 -384.32247 0.0047226907 0.064123494 0.16045976 -0.21041518 -384.32247 0 1594200 -384.32247 -384.32247 -0.011175244 -0.01315912 -0.042149414 0.021782802 -384.32247 0 1594300 -384.32247 -384.32247 -0.0045606138 0.0040229576 -0.0038130427 -0.013891756 -384.32247 0 1594400 -384.32247 -384.32247 -6.1748771e-08 -9.4117766e-08 -6.7389949e-08 -2.3738597e-08 -384.32247 0 1594466 -384.32247 -384.32247 -2.0849575e-08 -2.2583667e-08 -3.1114468e-08 -8.8505902e-09 -384.32247 0 Loop time of 0.585656 on 1 procs for 537 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 = -384.321720243 -384.322472531 -384.322472531 Force two-norm initial, final = 0.299255 5.00505e-11 Force max component initial, final = 0.289349 3.75338e-11 Final line search alpha, max atom move = 1 3.75338e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49093 | 0.49093 | 0.49093 | 0.0 | 83.83 Neigh | 0.025567 | 0.025567 | 0.025567 | 0.0 | 4.37 Comm | 0.017495 | 0.017495 | 0.017495 | 0.0 | 2.99 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.09 Other | | 0.05101 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594466 -384.35113 -384.35113 -107.65554 17.409081 -27.986164 -312.38953 -384.35113 0 1594500 -384.35232 -384.35232 -21.896894 1.4505024 -45.923722 -21.217461 -384.35232 0 1594600 -384.35242 -384.35242 0.96993348 0.7622457 1.3216207 0.82593402 -384.35242 0 1594700 -384.35242 -384.35242 0.27322005 0.46673033 -0.20117583 0.55410566 -384.35242 0 1594800 -384.35242 -384.35242 0.27718406 0.20709784 0.56834136 0.056112977 -384.35242 0 1594900 -384.35242 -384.35242 -0.0072714527 -0.0059008987 -0.055007043 0.039093584 -384.35242 0 1594939 -384.35242 -384.35242 -0.0036167266 -0.0073470517 -0.056229709 0.052726581 -384.35242 0 Loop time of 0.534405 on 1 procs for 473 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.351128879 -384.352420682 -384.352420682 Force two-norm initial, final = 0.38976 9.36125e-05 Force max component initial, final = 0.376833 6.78156e-05 Final line search alpha, max atom move = 1 6.78156e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43579 | 0.43579 | 0.43579 | 0.0 | 81.55 Neigh | 0.035673 | 0.035673 | 0.035673 | 0.0 | 6.68 Comm | 0.01669 | 0.01669 | 0.01669 | 0.0 | 3.12 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.09 Other | | 0.04564 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594939 -384.3881 -384.3881 -132.16178 18.103433 -32.870651 -381.71811 -384.3881 0 1595000 -384.39002 -384.39002 1.8885345 5.8552845 -3.1966579 3.0069767 -384.39002 0 1595100 -384.39006 -384.39006 0.043779883 0.12611889 0.69409629 -0.68887554 -384.39006 0 1595200 -384.39006 -384.39006 0.16779939 -0.089725203 0.14919976 0.4439236 -384.39006 0 1595300 -384.39006 -384.39006 0.037421605 0.02645285 0.029970218 0.055841747 -384.39006 0 1595400 -384.39006 -384.39006 -0.00032852505 -0.00073736279 4.3973942e-05 -0.00029218631 -384.39006 0 1595500 -384.39006 -384.39006 5.2524784e-06 -9.7367681e-05 4.331557e-05 6.9809547e-05 -384.39006 0 1595600 -384.39006 -384.39006 -3.1054401e-07 -2.6434757e-07 -3.5112957e-07 -3.1615488e-07 -384.39006 0 1595700 -384.39006 -384.39006 -1.0248166e-07 -3.4609444e-08 -1.6779395e-07 -1.0504159e-07 -384.39006 0 1595737 -384.39006 -384.39006 7.4045319e-10 1.1067334e-09 -2.101713e-10 1.3247974e-09 -384.39006 0 Loop time of 0.853153 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.388098516 -384.390057739 -384.390057739 Force two-norm initial, final = 0.476046 6.81281e-12 Force max component initial, final = 0.460358 1.59786e-12 Final line search alpha, max atom move = 1 1.59786e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72003 | 0.72003 | 0.72003 | 0.0 | 84.40 Neigh | 0.031974 | 0.031974 | 0.031974 | 0.0 | 3.75 Comm | 0.025154 | 0.025154 | 0.025154 | 0.0 | 2.95 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.09 Other | | 0.07503 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595737 -384.43284 -384.43284 -155.88748 14.687552 -36.369427 -445.98055 -384.43284 0 1595800 -384.43548 -384.43548 -42.100607 -60.717043 -48.271293 -17.313486 -384.43548 0 1595900 -384.43555 -384.43555 -1.081965 1.0981358 -4.5564689 0.21243812 -384.43555 0 1596000 -384.43555 -384.43555 -0.11219045 0.068222424 -0.36196914 -0.042824641 -384.43555 0 1596100 -384.43555 -384.43555 0.0001784947 -0.0048844894 -0.0029336002 0.0083535738 -384.43555 0 1596200 -384.43555 -384.43555 -2.3647334e-06 -1.5098286e-05 3.9000603e-06 4.1040256e-06 -384.43555 0 1596300 -384.43555 -384.43555 -1.8462332e-07 -5.0581723e-07 -4.0495321e-07 3.5690048e-07 -384.43555 0 1596362 -384.43555 -384.43555 -1.0356863e-07 -9.9848864e-08 -9.7832713e-08 -1.1302431e-07 -384.43555 0 Loop time of 0.685509 on 1 procs for 625 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 = -384.43283838 -384.435554641 -384.435554641 Force two-norm initial, final = 0.555846 2.22204e-10 Force max component initial, final = 0.537711 1.36286e-10 Final line search alpha, max atom move = 1 1.36286e-10 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55816 | 0.55816 | 0.55816 | 0.0 | 81.42 Neigh | 0.046517 | 0.046517 | 0.046517 | 0.0 | 6.79 Comm | 0.0215 | 0.0215 | 0.0215 | 0.0 | 3.14 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.03 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.09 Other | | 0.05847 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596362 -384.48466 -384.48466 -175.39271 11.702266 -36.591799 -501.28861 -384.48466 0 1596400 -384.48792 -384.48792 -57.35524 -53.306607 -111.35934 -7.3997735 -384.48792 0 1596500 -384.48814 -384.48814 12.928703 8.9354065 20.874312 8.9763907 -384.48814 0 1596600 -384.48815 -384.48815 0.9120701 0.54955718 0.88514079 1.3015123 -384.48815 0 1596700 -384.48815 -384.48815 -1.105805 -1.1682679 -1.2359612 -0.91318585 -384.48815 0 1596800 -384.48815 -384.48815 -0.081157768 -0.31971333 0.14851507 -0.072275045 -384.48815 0 1596900 -384.48815 -384.48815 -0.04723035 -0.015613825 -0.085810295 -0.04026693 -384.48815 0 1597000 -384.48815 -384.48815 -0.0018717894 -0.0095949533 0.00059525192 0.0033843331 -384.48815 0 1597100 -384.48815 -384.48815 -0.0029358653 -0.003777825 -0.0017671023 -0.0032626688 -384.48815 0 1597121 -384.48815 -384.48815 0.00042887277 0.00056720703 0.00031622258 0.0004031887 -384.48815 0 Loop time of 0.853142 on 1 procs for 759 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 = -384.484663629 -384.488153023 -384.488153023 Force two-norm initial, final = 0.624462 9.2414e-07 Force max component initial, final = 0.604202 6.83296e-07 Final line search alpha, max atom move = 1 6.83296e-07 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69197 | 0.69197 | 0.69197 | 0.0 | 81.11 Neigh | 0.060177 | 0.060177 | 0.060177 | 0.0 | 7.05 Comm | 0.026716 | 0.026716 | 0.026716 | 0.0 | 3.13 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.10 Other | | 0.07329 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597121 -384.54279 -384.54279 -190.85142 5.3620073 -33.349346 -544.56692 -384.54279 0 1597200 -384.54691 -384.54691 3.1582612 22.222599 -2.6545645 -10.093251 -384.54691 0 1597300 -384.54698 -384.54698 -0.30600925 -0.094763239 -1.6685233 0.84525879 -384.54698 0 1597400 -384.54698 -384.54698 -0.17391333 -0.091703931 -0.052083886 -0.37795218 -384.54698 0 1597500 -384.54698 -384.54698 0.022258143 0.033838061 -0.0018400234 0.034776391 -384.54698 0 1597600 -384.54698 -384.54698 0.006996174 0.011978428 0.0041037855 0.0049063082 -384.54698 0 1597700 -384.54698 -384.54698 6.8643096e-06 9.1024277e-06 1.9663785e-05 -8.1732835e-06 -384.54698 0 1597800 -384.54698 -384.54698 1.5038118e-06 -4.3915317e-06 4.1018936e-06 4.8010733e-06 -384.54698 0 1597883 -384.54698 -384.54698 5.1212295e-08 2.1513041e-09 -2.0026104e-07 3.5174662e-07 -384.54698 0 Loop time of 0.840789 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.542793978 -384.546983706 -384.546983706 Force two-norm initial, final = 0.678037 4.89217e-10 Force max component initial, final = 0.656136 4.23886e-10 Final line search alpha, max atom move = 1 4.23886e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69452 | 0.69452 | 0.69452 | 0.0 | 82.60 Neigh | 0.045493 | 0.045493 | 0.045493 | 0.0 | 5.41 Comm | 0.0256 | 0.0256 | 0.0256 | 0.0 | 3.04 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.09 Other | | 0.07423 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597883 -384.60579 -384.60579 -200.57398 -5.2281374 -25.558123 -570.93567 -384.60579 0 1597900 -384.60975 -384.60975 -29.748763 -47.846541 -61.722466 20.322718 -384.60975 0 1598000 -384.61042 -384.61042 -7.9087135 -5.9764293 -2.1003652 -15.649346 -384.61042 0 1598100 -384.61047 -384.61047 0.9495964 0.89513448 0.70440981 1.2492449 -384.61047 0 1598200 -384.61047 -384.61047 0.59702879 0.28159322 0.9177765 0.59171664 -384.61047 0 1598300 -384.61048 -384.61048 -0.17077931 0.32566951 -0.40972117 -0.42828627 -384.61048 0 1598400 -384.61048 -384.61048 -0.10297493 -0.093900124 -0.11040685 -0.10461781 -384.61048 0 1598500 -384.61048 -384.61048 -0.07810044 -0.23283437 0.029060964 -0.030527916 -384.61048 0 1598600 -384.61048 -384.61048 -0.0023067903 0.09857469 0.087380521 -0.19287558 -384.61048 0 1598700 -384.61048 -384.61048 0.00075044744 0.00069032923 -0.003260198 0.0048212111 -384.61048 0 1598800 -384.61048 -384.61048 1.9362526e-05 -0.000435206 -4.8118688e-05 0.00054141227 -384.61048 0 1598900 -384.61048 -384.61048 1.5795872e-06 2.1477514e-06 -7.7226575e-06 1.0313668e-05 -384.61048 0 1599000 -384.61048 -384.61048 -1.2462949e-07 9.2120733e-08 -1.4245019e-07 -3.2355903e-07 -384.61048 0 1599022 -384.61048 -384.61048 -1.0702173e-07 -1.2995214e-07 -1.1767855e-07 -7.343449e-08 -384.61048 0 Loop time of 1.21653 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 = -384.60578968 -384.610476199 -384.610476199 Force two-norm initial, final = 0.710668 2.30619e-10 Force max component initial, final = 0.687654 1.56426e-10 Final line search alpha, max atom move = 1 1.56426e-10 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0227 | 1.0227 | 1.0227 | 0.0 | 84.07 Neigh | 0.049673 | 0.049673 | 0.049673 | 0.0 | 4.08 Comm | 0.036186 | 0.036186 | 0.036186 | 0.0 | 2.97 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.0011864 | 0.0011864 | 0.0011864 | 0.0 | 0.10 Other | | 0.1065 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599022 -384.67132 -384.67132 -202.50829 -20.832352 -12.084113 -574.60839 -384.67132 0 1599100 -384.67607 -384.67607 0.1254817 -0.24302947 10.884466 -10.264992 -384.67607 0 1599200 -384.67614 -384.67614 -0.85829797 -0.91637967 -1.2366521 -0.42186218 -384.67614 0 1599300 -384.67614 -384.67614 -0.023526223 -0.017605163 -0.022461438 -0.030512068 -384.67614 0 1599400 -384.67614 -384.67614 -6.4266064e-05 -0.0013612755 0.011292034 -0.010123557 -384.67614 0 1599500 -384.67614 -384.67614 -0.00016984614 -0.00017008618 -0.00032707716 -1.2375093e-05 -384.67614 0 1599600 -384.67614 -384.67614 6.9813268e-08 -1.5572167e-06 5.3147178e-07 1.2351847e-06 -384.67614 0 1599700 -384.67614 -384.67614 1.5697834e-08 7.8706889e-08 1.478333e-07 -1.7944669e-07 -384.67614 0 1599761 -384.67614 -384.67614 -1.4953758e-08 -4.3012846e-09 -5.4301783e-09 -3.5129811e-08 -384.67614 0 Loop time of 0.813829 on 1 procs for 739 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.671315765 -384.676144193 -384.676144193 Force two-norm initial, final = 0.715581 4.38818e-11 Force max component initial, final = 0.691821 4.23062e-11 Final line search alpha, max atom move = 1 4.23062e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66738 | 0.66738 | 0.66738 | 0.0 | 82.00 Neigh | 0.050698 | 0.050698 | 0.050698 | 0.0 | 6.23 Comm | 0.025184 | 0.025184 | 0.025184 | 0.0 | 3.09 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.09 Other | | 0.06967 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599761 -384.736 -384.736 -194.5028 -41.741193 7.9648992 -549.73209 -384.736 0 1599800 -384.74027 -384.74027 35.226746 -28.248192 -66.050803 199.97923 -384.74027 0 1599900 -384.74047 -384.74047 2.832128 -1.8775741 7.1044116 3.2695465 -384.74047 0 1600000 -384.74048 -384.74048 0.59620277 -0.52675329 1.1305769 1.1847847 -384.74048 0 1600100 -384.74048 -384.74048 0.75969314 0.67825145 1.6318017 -0.030973725 -384.74048 0 1600200 -384.74048 -384.74048 0.036221381 0.19529997 -0.16804438 0.081408561 -384.74048 0 1600300 -384.74048 -384.74048 0.024163581 0.015480849 0.064550859 -0.007540965 -384.74048 0 1600400 -384.74048 -384.74048 0.12978291 0.19053983 0.092827674 0.10598122 -384.74048 0 1600500 -384.74048 -384.74048 -0.11125215 -0.11958318 -0.13683677 -0.077336499 -384.74048 0 1600600 -384.74048 -384.74048 5.0292017e-05 -9.7591522e-05 0.00010934783 0.00013911974 -384.74048 0 1600700 -384.74048 -384.74048 5.719272e-06 -9.1245853e-06 1.2434913e-05 1.3847488e-05 -384.74048 0 1600800 -384.74048 -384.74048 6.0704716e-09 5.6638526e-09 7.9830969e-09 4.5644652e-09 -384.74048 0 1600884 -384.74048 -384.74048 1.9906971e-09 -6.824515e-09 5.4179076e-09 7.3786986e-09 -384.74048 0 Loop time of 1.2187 on 1 procs for 1123 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.735995564 -384.740484828 -384.740484828 Force two-norm initial, final = 0.686438 1.39738e-11 Force max component initial, final = 0.661634 8.88304e-12 Final line search alpha, max atom move = 1 8.88304e-12 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0182 | 1.0182 | 1.0182 | 0.0 | 83.55 Neigh | 0.053603 | 0.053603 | 0.053603 | 0.0 | 4.40 Comm | 0.037067 | 0.037067 | 0.037067 | 0.0 | 3.04 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.02 Modify | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 0.09 Other | | 0.1084 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600884 -384.79605 -384.79605 -177.04409 -69.363348 34.427458 -496.19637 -384.79605 0 1600900 -384.79916 -384.79916 8.9903629 21.469068 -43.098002 48.600023 -384.79916 0 1601000 -384.79972 -384.79972 -0.35034087 -0.60615374 -0.099632002 -0.34523686 -384.79972 0 1601100 -384.79972 -384.79972 -1.1147672 -0.3424885 -0.98575573 -2.0160574 -384.79972 0 1601200 -384.79972 -384.79972 -1.0236248 -1.1600574 -0.15333613 -1.757481 -384.79972 0 1601300 -384.79973 -384.79973 -0.0074924545 -0.0083904905 -0.026847612 0.012760739 -384.79973 0 1601400 -384.79973 -384.79973 -0.05451917 -0.097588719 -0.039689557 -0.026279235 -384.79973 0 1601500 -384.79973 -384.79973 -0.07235451 -0.022717519 -0.080801421 -0.11354459 -384.79973 0 1601600 -384.79973 -384.79973 -0.00032777737 -0.00072736054 0.00020615142 -0.00046212298 -384.79973 0 1601700 -384.79973 -384.79973 -4.0270395e-05 -4.2036815e-05 -3.9186288e-05 -3.9588081e-05 -384.79973 0 1601800 -384.79973 -384.79973 -3.9144074e-08 -5.0805422e-08 -5.2428011e-08 -1.4198789e-08 -384.79973 0 1601875 -384.79973 -384.79973 -3.3772448e-09 -2.1316152e-09 -3.1419071e-09 -4.858212e-09 -384.79973 0 Loop time of 1.08966 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 = -384.796049213 -384.799725647 -384.799725647 Force two-norm initial, final = 0.625073 9.23096e-12 Force max component initial, final = 0.597007 5.8468e-12 Final line search alpha, max atom move = 1 5.8468e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9204 | 0.9204 | 0.9204 | 0.0 | 84.47 Neigh | 0.038054 | 0.038054 | 0.038054 | 0.0 | 3.49 Comm | 0.032462 | 0.032462 | 0.032462 | 0.0 | 2.98 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.02 Modify | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 0.10 Other | | 0.09741 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4261 ave 4261 max 4261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601875 -384.8468 -384.8468 -147.62467 -102.1913 66.52364 -407.20635 -384.8468 0 1601900 -384.84905 -384.84905 -10.058336 -12.589563 1.515722 -19.101167 -384.84905 0 1602000 -384.84929 -384.84929 -12.665213 -12.873232 -38.302513 13.180106 -384.84929 0 1602100 -384.8493 -384.8493 -1.8825712 -1.4586791 -2.1001258 -2.0889088 -384.8493 0 1602200 -384.8493 -384.8493 -0.27750458 -0.18792929 -0.62964458 -0.014939887 -384.8493 0 1602300 -384.8493 -384.8493 -0.17816204 -0.28938716 -0.5000667 0.25496776 -384.8493 0 1602400 -384.8493 -384.8493 -0.0039648905 0.00093884146 -0.0026155574 -0.010217956 -384.8493 0 1602500 -384.8493 -384.8493 -0.024696 0.014095383 -0.029386969 -0.058796414 -384.8493 0 1602600 -384.8493 -384.8493 -0.0031388409 -0.0036111106 -0.0060032109 0.00019779871 -384.8493 0 1602700 -384.8493 -384.8493 -6.0341755e-05 -4.7827778e-05 -5.6792899e-05 -7.6404588e-05 -384.8493 0 1602800 -384.8493 -384.8493 -6.8868967e-08 4.4578842e-07 -3.4394693e-07 -3.0844839e-07 -384.8493 0 1602829 -384.8493 -384.8493 1.5291009e-08 -5.957967e-07 3.8888383e-07 2.527859e-07 -384.8493 0 Loop time of 1.05949 on 1 procs for 954 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.846797545 -384.849301488 -384.849301488 Force two-norm initial, final = 0.528355 9.28398e-10 Force max component initial, final = 0.489802 7.16473e-10 Final line search alpha, max atom move = 1 7.16473e-10 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90034 | 0.90034 | 0.90034 | 0.0 | 84.98 Neigh | 0.032004 | 0.032004 | 0.032004 | 0.0 | 3.02 Comm | 0.030885 | 0.030885 | 0.030885 | 0.0 | 2.92 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.10 Other | | 0.09499 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602829 -384.88334 -384.88334 -105.04813 -129.1054 101.39886 -287.43787 -384.88334 0 1602900 -384.88459 -384.88459 -8.9702482 7.5490728 -36.697639 2.2378221 -384.88459 0 1603000 -384.88463 -384.88463 2.6730011 2.2495302 3.1891506 2.5803224 -384.88463 0 1603100 -384.88463 -384.88463 -0.18396238 -0.13951264 0.59028148 -1.002656 -384.88463 0 1603200 -384.88463 -384.88463 0.49979632 0.45346247 0.38130374 0.66462274 -384.88463 0 1603300 -384.88463 -384.88463 -0.097269122 -0.20678926 0.12880248 -0.21382059 -384.88463 0 1603400 -384.88463 -384.88463 -0.098343084 -0.11589287 -0.096789275 -0.082347105 -384.88463 0 1603500 -384.88463 -384.88463 -0.040668361 -0.016583889 -0.11294246 0.007521272 -384.88463 0 1603600 -384.88463 -384.88463 0.00025561397 -0.0035843758 0.0026109292 0.0017402885 -384.88463 0 1603687 -384.88463 -384.88463 -2.4850646e-05 0.00010122704 -0.00011294684 -6.2832138e-05 -384.88463 0 Loop time of 0.9333 on 1 procs for 858 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.883338494 -384.884630174 -384.884630174 Force two-norm initial, final = 0.409535 2.09613e-07 Force max component initial, final = 0.345665 1.35769e-07 Final line search alpha, max atom move = 1 1.35769e-07 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79208 | 0.79208 | 0.79208 | 0.0 | 84.87 Neigh | 0.028807 | 0.028807 | 0.028807 | 0.0 | 3.09 Comm | 0.027597 | 0.027597 | 0.027597 | 0.0 | 2.96 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.10 Other | | 0.08375 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603687 -384.90339 -384.90339 -57.186367 -147.98341 133.7408 -157.31649 -384.90339 0 1603700 -384.90373 -384.90373 18.408744 57.157739 -33.53564 31.604133 -384.90373 0 1603800 -384.90383 -384.90383 -0.1263329 -0.41063979 0.11047676 -0.078835663 -384.90383 0 1603900 -384.90383 -384.90383 -0.14955375 0.23703713 -0.13221787 -0.55348052 -384.90383 0 1604000 -384.90383 -384.90383 -0.16080944 -0.11152577 -0.12837711 -0.24252543 -384.90383 0 1604100 -384.90383 -384.90383 0.0021878206 -0.0070627273 0.0077229091 0.0059032801 -384.90383 0 1604200 -384.90383 -384.90383 0.00010196457 -0.00012927348 9.4432412e-05 0.00034073477 -384.90383 0 1604300 -384.90383 -384.90383 3.2779468e-06 -2.4482616e-05 2.3503116e-05 1.0813341e-05 -384.90383 0 1604400 -384.90383 -384.90383 1.1431414e-08 4.985103e-08 3.6107247e-08 -5.1664035e-08 -384.90383 0 1604472 -384.90383 -384.90383 -1.7681583e-08 -4.9203488e-09 -4.9548059e-08 1.4236591e-09 -384.90383 0 Loop time of 0.831694 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.903392728 -384.903829395 -384.903829395 Force two-norm initial, final = 0.310207 6.10177e-11 Force max component initial, final = 0.189157 5.9553e-11 Final line search alpha, max atom move = 1 5.9553e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71306 | 0.71306 | 0.71306 | 0.0 | 85.74 Neigh | 0.018523 | 0.018523 | 0.018523 | 0.0 | 2.23 Comm | 0.024231 | 0.024231 | 0.024231 | 0.0 | 2.91 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.10 Other | | 0.07488 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604472 -384.9077 -384.9077 -11.691271 -161.26173 158.38932 -32.201406 -384.9077 0 1604500 -384.90779 -384.90779 -5.7853423 -2.5813062 -11.980494 -2.7942273 -384.90779 0 1604600 -384.9078 -384.9078 -0.29719305 0.33987231 0.15669318 -1.3881446 -384.9078 0 1604700 -384.9078 -384.9078 -0.037562029 -0.085995902 -0.0051973818 -0.021492802 -384.9078 0 1604800 -384.9078 -384.9078 -0.0054576006 -0.0010273736 0.024456923 -0.039802351 -384.9078 0 1604808 -384.9078 -384.9078 -0.057491313 -0.066761352 -0.088030823 -0.017681765 -384.9078 0 Loop time of 0.350204 on 1 procs for 336 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.90770307 -384.907795555 -384.907795555 Force two-norm initial, final = 0.274952 0.000135884 Force max component initial, final = 0.193886 0.000105804 Final line search alpha, max atom move = 1 0.000105804 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30104 | 0.30104 | 0.30104 | 0.0 | 85.96 Neigh | 0.006839 | 0.006839 | 0.006839 | 0.0 | 1.95 Comm | 0.010199 | 0.010199 | 0.010199 | 0.0 | 2.91 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.11 Other | | 0.03167 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604808 -384.89911 -384.89911 26.57456 -163.77861 171.6053 71.896992 -384.89911 0 1604900 -384.89926 -384.89926 -0.19744558 -1.6078256 1.3964926 -0.38100372 -384.89926 0 1605000 -384.89926 -384.89926 -0.19624503 -1.5636313 -0.094868089 1.0697643 -384.89926 0 1605100 -384.89926 -384.89926 0.13739045 -0.01570632 0.31581047 0.1120672 -384.89926 0 1605200 -384.89926 -384.89926 0.014903629 -0.079250803 0.234751 -0.11078931 -384.89926 0 1605300 -384.89926 -384.89926 0.00017674399 -0.0017951691 0.0010423808 0.0012830202 -384.89926 0 1605400 -384.89926 -384.89926 -3.1740804e-05 -0.00010378453 -1.4673955e-05 2.3236072e-05 -384.89926 0 1605500 -384.89926 -384.89926 1.0217601e-05 1.5010783e-05 5.5642911e-06 1.0077727e-05 -384.89926 0 1605600 -384.89926 -384.89926 3.2655781e-09 -3.2171995e-09 6.0017353e-09 7.0121985e-09 -384.89926 0 1605602 -384.89926 -384.89926 7.3427669e-09 3.8826552e-08 -8.0577981e-09 -8.7404533e-09 -384.89926 0 Loop time of 0.872781 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 = -384.89910819 -384.899257058 -384.899257058 Force two-norm initial, final = 0.299119 5.22176e-11 Force max component initial, final = 0.206319 4.66984e-11 Final line search alpha, max atom move = 1 4.66984e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75702 | 0.75702 | 0.75702 | 0.0 | 86.74 Neigh | 0.010079 | 0.010079 | 0.010079 | 0.0 | 1.15 Comm | 0.024845 | 0.024845 | 0.024845 | 0.0 | 2.85 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.10 Other | | 0.07982 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 18 Dangerous builds = 9 All done Total wall time: 0:33:21 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04976 4.04976 4.04976 Created orthogonal box = (0 0 0) to (4.95993 2.86362 135.612) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61324 5.72723 7.0144 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 2 1 32 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) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -384.19034 -384.19034 2024.4934 -95.907789 -95.907789 6265.2959 -384.19034 0 100 -384.60256 -384.60256 -14.475588 18.94248 -63.40452 1.0352764 -384.60256 0 200 -384.60723 -384.60723 3.9518692 1.0216006 6.6338445 4.2001623 -384.60723 0 300 -384.60799 -384.60799 -12.442064 -26.723547 -39.834424 29.231778 -384.60799 0 400 -384.60819 -384.60819 -6.5529908 -0.61972687 -14.570682 -4.4685634 -384.60819 0 500 -384.60822 -384.60822 2.397339 1.2832455 3.9054422 2.0033293 -384.60822 0 600 -384.8308 -384.8308 -27.647879 66.80114 -147.73422 -2.0105616 -384.8308 0 700 -384.87932 -384.87932 -126.49902 -190.4763 -44.966138 -144.05461 -384.87932 0 800 -384.89189 -384.89189 -122.56832 152.86675 37.270288 -557.84201 -384.89189 0 900 -384.90237 -384.90237 -62.546338 -11.217052 -173.94692 -2.4750387 -384.90237 0 1000 -384.9051 -384.9051 -113.87975 -37.011646 -210.55267 -94.074943 -384.9051 0 1100 -384.91131 -384.91131 3.0577063 72.438356 24.431224 -87.696461 -384.91131 0 1200 -384.91195 -384.91195 4.9836612 1.4614364 2.2614946 11.228053 -384.91195 0 1300 -384.91213 -384.91213 -6.8869697 -5.8137755 -6.6839936 -8.1631401 -384.91213 0 1400 -384.91238 -384.91238 -16.49351 -37.260758 1.7440192 -13.963792 -384.91238 0 1500 -384.91246 -384.91246 -0.31271466 3.3327987 0.96897948 -5.2399222 -384.91246 0 1600 -384.91251 -384.91251 0.28896213 1.83418 0.058116751 -1.0254104 -384.91251 0 1700 -384.91257 -384.91257 -3.1627755 2.4707236 -12.803971 0.84492064 -384.91257 0 1800 -384.91259 -384.91259 -0.52085049 1.6235915 -5.7559003 2.5697573 -384.91259 0 1900 -384.9126 -384.9126 -0.83289669 -0.64434819 -0.26272085 -1.591621 -384.9126 0 2000 -384.91261 -384.91261 -0.56319273 -11.276696 10.78122 -1.1941023 -384.91261 0 2100 -384.91262 -384.91262 0.19487931 2.4121738 -1.5840204 -0.24351555 -384.91262 0 2200 -384.91262 -384.91262 -0.99378315 -1.0972681 -0.81172919 -1.0723521 -384.91262 0 2300 -384.91262 -384.91262 -0.54989631 0.12107607 -1.5865992 -0.1841658 -384.91262 0 2400 -384.91262 -384.91262 -0.78558107 -1.2735212 -1.0441103 -0.039111663 -384.91262 0 2500 -384.91263 -384.91263 -0.61645414 -0.47727266 -0.81240547 -0.5596843 -384.91263 0 2600 -384.91263 -384.91263 1.0478329 2.2947475 1.2855548 -0.43680356 -384.91263 0 2700 -384.91263 -384.91263 0.064829018 0.096002324 0.051028926 0.047455804 -384.91263 0 2771 -384.91263 -384.91263 -0.02755543 -0.019561735 -0.037065628 -0.026038928 -384.91263 0 Loop time of 3.38971 on 1 procs for 2771 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.190338177 -384.912625746 -384.912625746 Force two-norm initial, final = 8.11902 7.93193e-05 Force max component initial, final = 7.53214 4.44445e-05 Final line search alpha, max atom move = 1 4.44445e-05 Iterations, force evaluations = 2771 5537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5195 | 2.5195 | 2.5195 | 0.0 | 74.33 Neigh | 0.47596 | 0.47596 | 0.47596 | 0.0 | 14.04 Comm | 0.11891 | 0.11891 | 0.11891 | 0.0 | 3.51 Output | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2747 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19611 ave 19611 max 19611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19611 Ave neighs/atom = 169.06 Neighbor list builds = 985 Dangerous builds = 618 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2771 -384.17927 -384.17927 2033.3539 1375.0226 -1533.2676 6258.3068 -384.17927 0 2800 -384.56589 -384.56589 195.10225 337.55329 177.2818 70.471663 -384.56589 0 2900 -384.78548 -384.78548 184.54742 -341.01357 416.68022 477.97561 -384.78548 0 3000 -384.88413 -384.88413 -558.49462 -356.0755 -323.46559 -995.94277 -384.88413 0 3100 -384.90073 -384.90073 -28.308765 -35.761224 -134.76787 85.602795 -384.90073 0 3200 -384.9056 -384.9056 78.281618 73.157762 58.168728 103.51836 -384.9056 0 3300 -384.90709 -384.90709 -36.446991 -75.51413 -36.319329 2.492485 -384.90709 0 3400 -384.90738 -384.90738 -0.43280639 -3.5491862 5.3461916 -3.0954245 -384.90738 0 3500 -384.90759 -384.90759 3.6569518 4.8331242 -3.0483237 9.186055 -384.90759 0 3600 -384.90789 -384.90789 -4.7540087 -4.904438 -12.327879 2.9702907 -384.90789 0 3700 -384.90802 -384.90802 -1.1285573 -2.0602181 -0.49055964 -0.83489405 -384.90802 0 3800 -384.90805 -384.90805 0.25605351 0.13840438 0.23214809 0.39760806 -384.90805 0 3900 -384.90808 -384.90808 0.54286545 -2.5026038 4.2352221 -0.104022 -384.90808 0 4000 -384.90811 -384.90811 -2.6594234 -2.8317436 0.014528524 -5.1610552 -384.90811 0 4100 -384.90812 -384.90812 -0.032360617 0.016169544 -0.19320856 0.079957168 -384.90812 0 4200 -384.90812 -384.90812 0.32100163 0.36657442 0.28607382 0.31035665 -384.90812 0 4300 -384.90812 -384.90812 0.40707122 0.21183017 0.41773365 0.59164984 -384.90812 0 4400 -384.90812 -384.90812 -0.03594633 -0.12596407 -0.10210943 0.12023451 -384.90812 0 4500 -384.90812 -384.90812 -0.15225177 -0.11473663 -0.07862041 -0.26339828 -384.90812 0 4600 -384.90812 -384.90812 -0.11200207 -0.099868174 -0.10616548 -0.12997255 -384.90812 0 4700 -384.90812 -384.90812 -0.039016742 -0.055241137 -0.029044739 -0.032764351 -384.90812 0 4800 -384.90812 -384.90812 -0.012033208 -0.035598446 0.0076298781 -0.0081310562 -384.90812 0 4897 -384.90812 -384.90812 0.0037778254 -0.0073481329 0.017287743 0.0013938664 -384.90812 0 Loop time of 2.62623 on 1 procs for 2126 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.179274732 -384.908121108 -384.908121108 Force two-norm initial, final = 8.46163 3.04239e-05 Force max component initial, final = 7.52408 2.08427e-05 Final line search alpha, max atom move = 1 2.08427e-05 Iterations, force evaluations = 2126 4248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0237 | 2.0237 | 2.0237 | 0.0 | 77.06 Neigh | 0.2989 | 0.2989 | 0.2989 | 0.0 | 11.38 Comm | 0.087384 | 0.087384 | 0.087384 | 0.0 | 3.33 Output | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2158 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 591 Dangerous builds = 345 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4897 -384.90794 -384.90794 0.55569011 -26.816982 27.006005 1.4780464 -384.90794 0 4900 -384.90794 -384.90794 0.03014882 -0.94289277 0.69222515 0.34111409 -384.90794 0 5000 -384.90794 -384.90794 0.19222488 0.49513222 -0.10048086 0.18202328 -384.90794 0 5100 -384.90794 -384.90794 0.075589014 0.1002735 0.061628662 0.06486488 -384.90794 0 5200 -384.90794 -384.90794 0.096132467 -0.0061333823 0.13420505 0.16032573 -384.90794 0 5300 -384.90794 -384.90794 -0.0043984344 -0.0027708971 -0.0065869193 -0.0038374868 -384.90794 0 5400 -384.90794 -384.90794 -2.4599149e-06 -6.3316455e-06 -7.4078654e-06 6.3597663e-06 -384.90794 0 5487 -384.90794 -384.90794 2.0163968e-07 1.8987887e-07 1.353481e-07 2.7969208e-07 -384.90794 0 Loop time of 0.615646 on 1 procs for 590 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.907942857 -384.907944977 -384.907944977 Force two-norm initial, final = 0.0458265 5.15695e-10 Force max component initial, final = 0.0324689 3.36269e-10 Final line search alpha, max atom move = 1 3.36269e-10 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54024 | 0.54024 | 0.54024 | 0.0 | 87.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017293 | 0.017293 | 0.017293 | 0.0 | 2.81 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.10 Other | | 0.05734 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5487 -384.90742 -384.90742 1.5951315 -26.840113 27.313981 4.311527 -384.90742 0 5500 -384.90743 -384.90743 0.023889946 0.15133918 0.0069731949 -0.086642536 -384.90743 0 5600 -384.90743 -384.90743 -0.0094410628 -0.092905131 0.067029936 -0.0024479934 -384.90743 0 5700 -384.90743 -384.90743 -0.0047537615 -0.00038777594 0.0050786855 -0.018952194 -384.90743 0 5800 -384.90743 -384.90743 -0.013488359 -0.015283097 -0.015750512 -0.0094314678 -384.90743 0 5900 -384.90743 -384.90743 -0.00048711214 -0.0011432946 -0.0012254901 0.00090744825 -384.90743 0 6000 -384.90743 -384.90743 4.8565505e-07 8.5462909e-07 4.7578739e-07 1.2654866e-07 -384.90743 0 6079 -384.90743 -384.90743 -2.1694284e-08 -2.5363582e-08 -1.5691543e-08 -2.4027726e-08 -384.90743 0 Loop time of 0.610081 on 1 procs for 592 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.907424528 -384.907426874 -384.907426874 Force two-norm initial, final = 0.0463828 4.72938e-11 Force max component initial, final = 0.0328392 3.0496e-11 Final line search alpha, max atom move = 1 3.0496e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53525 | 0.53525 | 0.53525 | 0.0 | 87.73 Neigh | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.14 Comm | 0.016921 | 0.016921 | 0.016921 | 0.0 | 2.77 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.10 Other | | 0.05635 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 6079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6079 -384.90658 -384.90658 2.5924983 -26.823967 27.585515 7.015947 -384.90658 0 6100 -384.90658 -384.90658 -1.2453337 -0.53167909 -0.71095491 -2.4933672 -384.90658 0 6200 -384.90658 -384.90658 -0.055084022 0.015749988 -0.060174077 -0.12082798 -384.90658 0 6300 -384.90658 -384.90658 -0.11896275 -0.18949505 0.00096953268 -0.16836272 -384.90658 0 6400 -384.90658 -384.90658 -0.024662118 -0.037259574 0.021092773 -0.057819553 -384.90658 0 6500 -384.90658 -384.90658 0.00055291601 -0.00046903683 0.001521114 0.00060667082 -384.90658 0 6600 -384.90658 -384.90658 -5.45367e-08 -3.1611147e-07 -8.8759303e-08 2.4126067e-07 -384.90658 0 6629 -384.90658 -384.90658 7.9540016e-09 -1.2478502e-09 2.1592468e-08 3.517387e-09 -384.90658 0 Loop time of 0.574452 on 1 procs for 550 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.906579934 -384.906582707 -384.906582707 Force two-norm initial, final = 0.0471081 3.04409e-11 Force max component initial, final = 0.0331657 2.59591e-11 Final line search alpha, max atom move = 1 2.59591e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5052 | 0.5052 | 0.5052 | 0.0 | 87.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015903 | 0.015903 | 0.015903 | 0.0 | 2.77 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.10 Other | | 0.05266 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6629 -384.90543 -384.90543 3.541627 -26.7621 27.803013 9.5839677 -384.90543 0 6700 -384.90543 -384.90543 -0.1282635 -0.1334061 -0.10578449 -0.1455999 -384.90543 0 6779 -384.90543 -384.90543 0.0093385388 0.023124803 0.015538187 -0.010647373 -384.90543 0 Loop time of 0.164889 on 1 procs for 150 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 = -384.905425828 -384.905429194 -384.905429194 Force two-norm initial, final = 0.0479375 3.77102e-05 Force max component initial, final = 0.0334273 2.78045e-05 Final line search alpha, max atom move = 1 2.78045e-05 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14388 | 0.14388 | 0.14388 | 0.0 | 87.26 Neigh | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.62 Comm | 0.0046473 | 0.0046473 | 0.0046473 | 0.0 | 2.82 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.09 Other | | 0.01517 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19599 ave 19599 max 19599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19599 Ave neighs/atom = 168.957 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 : 6779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6779 -384.90398 -384.90398 4.4498317 -26.632551 27.982046 12 -384.90398 0 6800 -384.90398 -384.90398 5.018622 5.661297 5.0930779 4.3014911 -384.90398 0 6900 -384.90398 -384.90398 -0.042800942 -0.069848698 -0.021946699 -0.03660743 -384.90398 0 7000 -384.90398 -384.90398 -0.0021908497 -0.002339201 -0.0020901876 -0.0021431605 -384.90398 0 7100 -384.90398 -384.90398 -3.5622074e-06 -2.2927896e-06 -1.7909355e-06 -6.6028972e-06 -384.90398 0 7200 -384.90398 -384.90398 2.7720231e-07 2.1654405e-07 3.2187548e-07 2.931874e-07 -384.90398 0 7263 -384.90398 -384.90398 3.5750642e-09 9.8342953e-09 3.9473151e-09 -3.0564179e-09 -384.90398 0 Loop time of 0.521585 on 1 procs for 484 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.903979634 -384.903983729 -384.903983729 Force two-norm initial, final = 0.0488216 1.42897e-11 Force max component initial, final = 0.0336427 1.18245e-11 Final line search alpha, max atom move = 1 1.18245e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45648 | 0.45648 | 0.45648 | 0.0 | 87.52 Neigh | 0.002013 | 0.002013 | 0.002013 | 0.0 | 0.39 Comm | 0.014625 | 0.014625 | 0.014625 | 0.0 | 2.80 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.10 Other | | 0.04783 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19579 ave 19579 max 19579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19579 Ave neighs/atom = 168.784 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 : 7263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7263 -384.90226 -384.90226 5.2873832 -26.505864 28.076141 14.291873 -384.90226 0 7300 -384.90226 -384.90226 -0.12701374 0.38171054 -0.58372021 -0.17903155 -384.90226 0 7400 -384.90226 -384.90226 -0.21483746 -0.51207797 -0.24189741 0.10946299 -384.90226 0 7500 -384.90226 -384.90226 -0.066129813 -0.11289198 0.024119183 -0.10961664 -384.90226 0 7600 -384.90226 -384.90226 -0.044859418 -0.10632878 0.0085464412 -0.036795914 -384.90226 0 7700 -384.90226 -384.90226 0.00056136672 0.0014942242 0.0018749496 -0.0016850736 -384.90226 0 7800 -384.90226 -384.90226 -7.3662738e-07 -1.5539551e-06 -5.2222167e-07 -1.3370538e-07 -384.90226 0 7847 -384.90226 -384.90226 1.2114695e-06 2.1439838e-07 -1.6890226e-08 3.4369002e-06 -384.90226 0 Loop time of 0.597871 on 1 procs for 584 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 = -384.902259333 -384.902264253 -384.902264253 Force two-norm initial, final = 0.0497501 6.48635e-09 Force max component initial, final = 0.0337561 4.13216e-09 Final line search alpha, max atom move = 1 4.13216e-09 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52442 | 0.52442 | 0.52442 | 0.0 | 87.71 Neigh | 0.0023401 | 0.0023401 | 0.0023401 | 0.0 | 0.39 Comm | 0.016673 | 0.016673 | 0.016673 | 0.0 | 2.79 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.10 Other | | 0.05374 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19579 ave 19579 max 19579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19579 Ave neighs/atom = 168.784 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 : 7847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7847 -384.90028 -384.90028 6.0809598 -26.31422 28.132532 16.424567 -384.90028 0 7900 -384.90029 -384.90029 0.53369608 -0.11010412 0.74695136 0.964241 -384.90029 0 8000 -384.90029 -384.90029 0.1551925 0.10037111 -0.16100739 0.52621376 -384.90029 0 8100 -384.90029 -384.90029 0.080471425 0.12741929 0.062600871 0.051394117 -384.90029 0 8200 -384.90029 -384.90029 0.0070524903 0.033123075 -0.16628363 0.15431802 -384.90029 0 8300 -384.90029 -384.90029 3.7895257e-06 -1.0935024e-05 -3.6472759e-05 5.877636e-05 -384.90029 0 8400 -384.90029 -384.90029 -1.1173066e-09 3.3326567e-09 -7.6923184e-09 1.007742e-09 -384.90029 0 8494 -384.90029 -384.90029 1.531095e-09 3.6048238e-09 1.507557e-09 -5.190957e-10 -384.90029 0 Loop time of 0.715196 on 1 procs for 647 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.900283302 -384.900289122 -384.900289122 Force two-norm initial, final = 0.0506647 5.76837e-12 Force max component initial, final = 0.0338241 4.33441e-12 Final line search alpha, max atom move = 1 4.33441e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62519 | 0.62519 | 0.62519 | 0.0 | 87.42 Neigh | 0.0030229 | 0.0030229 | 0.0030229 | 0.0 | 0.42 Comm | 0.019935 | 0.019935 | 0.019935 | 0.0 | 2.79 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.10 Other | | 0.06621 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19579 ave 19579 max 19579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19579 Ave neighs/atom = 168.784 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 : 8494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8494 -384.89807 -384.89807 6.8201453 -26.082285 28.136347 18.406374 -384.89807 0 8500 -384.89807 -384.89807 -20.437831 -36.911788 -12.656601 -11.745104 -384.89807 0 8600 -384.89808 -384.89808 -0.18429828 -0.21140713 -0.29145712 -0.050030602 -384.89808 0 8679 -384.89808 -384.89808 0.0062731597 -0.0021847936 -0.00076299541 0.021767268 -384.89808 0 Loop time of 0.211486 on 1 procs for 185 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.898070225 -384.898076989 -384.898076989 Force two-norm initial, final = 0.0515463 2.6976e-05 Force max component initial, final = 0.033829 2.6171e-05 Final line search alpha, max atom move = 1 2.6171e-05 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18219 | 0.18219 | 0.18219 | 0.0 | 86.15 Neigh | 0.0033808 | 0.0033808 | 0.0033808 | 0.0 | 1.60 Comm | 0.006072 | 0.006072 | 0.006072 | 0.0 | 2.87 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.09 Other | | 0.01961 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19579 ave 19579 max 19579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19579 Ave neighs/atom = 168.784 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 : 8679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8679 -384.89564 -384.89564 7.5105174 -25.813924 28.087805 20.257672 -384.89564 0 8700 -384.89565 -384.89565 -3.2752996 -8.1247007 -2.227432 0.52623385 -384.89565 0 8800 -384.89565 -384.89565 0.037513441 0.029441815 0.010017692 0.073080817 -384.89565 0 8900 -384.89565 -384.89565 -1.9788494e-05 -4.4634344e-05 -7.4739515e-05 6.0008377e-05 -384.89565 0 9000 -384.89565 -384.89565 -1.7855617e-07 5.0327387e-08 -5.7398069e-09 -5.8025609e-07 -384.89565 0 9100 -384.89565 -384.89565 2.3354762e-08 -7.4592951e-08 4.5477431e-08 9.9179805e-08 -384.89565 0 9133 -384.89565 -384.89565 5.0229121e-09 2.0877123e-09 1.3601494e-09 1.1620875e-08 -384.89565 0 Loop time of 0.482795 on 1 procs for 454 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.895638957 -384.895646681 -384.895646681 Force two-norm initial, final = 0.0523851 1.79686e-11 Force max component initial, final = 0.0337709 1.3972e-11 Final line search alpha, max atom move = 1 1.3972e-11 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42248 | 0.42248 | 0.42248 | 0.0 | 87.51 Neigh | 0.0024202 | 0.0024202 | 0.0024202 | 0.0 | 0.50 Comm | 0.013433 | 0.013433 | 0.013433 | 0.0 | 2.78 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.10 Other | | 0.04389 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19579 ave 19579 max 19579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19579 Ave neighs/atom = 168.784 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 : 9133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9133 -384.89301 -384.89301 8.1327964 -25.504274 27.990226 21.912438 -384.89301 0 9200 -384.89302 -384.89302 0.1289831 0.26141597 0.10064172 0.024891604 -384.89302 0 9300 -384.89302 -384.89302 0.15867433 0.27582599 0.12604943 0.074147575 -384.89302 0 9400 -384.89302 -384.89302 0.08934252 -0.039868322 0.12581628 0.1820796 -384.89302 0 9500 -384.89302 -384.89302 0.10519571 0.16888019 0.11899886 0.027708081 -384.89302 0 9527 -384.89302 -384.89302 -0.0035422981 -0.013883928 0.012896438 -0.009639404 -384.89302 0 Loop time of 0.422183 on 1 procs for 394 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 = -384.893008422 -384.893017098 -384.893017098 Force two-norm initial, final = 0.0531222 3.07241e-05 Force max component initial, final = 0.0336539 1.66944e-05 Final line search alpha, max atom move = 1 1.66944e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36804 | 0.36804 | 0.36804 | 0.0 | 87.17 Neigh | 0.0035319 | 0.0035319 | 0.0035319 | 0.0 | 0.84 Comm | 0.011864 | 0.011864 | 0.011864 | 0.0 | 2.81 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.10 Other | | 0.03825 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19571 ave 19571 max 19571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19571 Ave neighs/atom = 168.716 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 : 9527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9527 -384.8902 -384.8902 8.7021552 -25.175888 27.855793 23.426561 -384.8902 0 9600 -384.89021 -384.89021 -0.77101266 -0.82955965 -1.4844272 0.00094891665 -384.89021 0 9700 -384.89021 -384.89021 0.015204396 -0.097360352 0.056436492 0.086537049 -384.89021 0 9800 -384.89021 -384.89021 -0.00016379655 -6.4070012e-05 0.00052325506 -0.0009505747 -384.89021 0 9900 -384.89021 -384.89021 -2.7636816e-07 -1.2355222e-05 7.6899024e-06 3.8362147e-06 -384.89021 0 9987 -384.89021 -384.89021 2.118296e-09 -7.520516e-09 2.5586976e-08 -1.1711572e-08 -384.89021 0 Loop time of 0.471091 on 1 procs for 460 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.89019748 -384.890207104 -384.890207104 Force two-norm initial, final = 0.0537959 3.91884e-11 Force max component initial, final = 0.0334926 3.07637e-11 Final line search alpha, max atom move = 1 3.07637e-11 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41304 | 0.41304 | 0.41304 | 0.0 | 87.68 Neigh | 0.0023384 | 0.0023384 | 0.0023384 | 0.0 | 0.50 Comm | 0.012955 | 0.012955 | 0.012955 | 0.0 | 2.75 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.10 Other | | 0.04218 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19571 ave 19571 max 19571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19571 Ave neighs/atom = 168.716 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 : 9987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9987 -384.88722 -384.88722 9.2228718 -24.786051 27.647246 24.807421 -384.88722 0 10000 -384.88723 -384.88723 -2.5371305 -2.5682595 -3.45233 -1.590802 -384.88723 0 10100 -384.88724 -384.88724 -0.45565265 -0.37068757 -0.72158018 -0.27469019 -384.88724 0 10200 -384.88724 -384.88724 -0.10202793 0.079122658 -0.17421076 -0.21099567 -384.88724 0 10300 -384.88724 -384.88724 -0.076020411 -0.045528402 -0.033058532 -0.1494743 -384.88724 0 10400 -384.88724 -384.88724 0.0072332629 0.045018844 -0.033275338 0.0099562827 -384.88724 0 10499 -384.88724 -384.88724 -0.0011243405 0.0015452893 -0.0022415997 -0.0026767111 -384.88724 0 Loop time of 0.543712 on 1 procs for 512 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.88722496 -384.887235435 -384.887235435 Force two-norm initial, final = 0.0543374 8.18959e-06 Force max component initial, final = 0.0332423 3.21835e-06 Final line search alpha, max atom move = 1 3.21835e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47556 | 0.47556 | 0.47556 | 0.0 | 87.47 Neigh | 0.0027318 | 0.0027318 | 0.0027318 | 0.0 | 0.50 Comm | 0.015213 | 0.015213 | 0.015213 | 0.0 | 2.80 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.10 Other | | 0.04956 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19531 ave 19531 max 19531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19531 Ave neighs/atom = 168.371 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 : 10499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10499 -384.88411 -384.88411 9.683728 -24.377465 27.403307 26.025341 -384.88411 0 10500 -384.88411 -384.88411 -21.255066 -29.647721 -14.082867 -20.034611 -384.88411 0 10600 -384.88412 -384.88412 -0.36836807 -0.26013702 -0.39317641 -0.45179078 -384.88412 0 10700 -384.88412 -384.88412 0.11841094 0.16389448 0.030673471 0.16066488 -384.88412 0 10800 -384.88412 -384.88412 -0.031557875 -0.054698459 -0.051207033 0.011231868 -384.88412 0 10900 -384.88412 -384.88412 0.0032727318 0.0015917637 0.0055863645 0.0026400672 -384.88412 0 11000 -384.88412 -384.88412 1.6519354e-07 1.8805801e-06 3.931682e-05 -4.070182e-05 -384.88412 0 11100 -384.88412 -384.88412 -7.0555443e-09 7.1798308e-08 -5.5896442e-08 -3.70685e-08 -384.88412 0 11191 -384.88412 -384.88412 4.526262e-09 3.7628428e-09 5.3233753e-09 4.4925678e-09 -384.88412 0 Loop time of 0.727686 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 = -384.884109332 -384.884120617 -384.884120617 Force two-norm initial, final = 0.0547758 1.06061e-11 Force max component initial, final = 0.0329494 6.40058e-12 Final line search alpha, max atom move = 1 6.40058e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63499 | 0.63499 | 0.63499 | 0.0 | 87.26 Neigh | 0.004914 | 0.004914 | 0.004914 | 0.0 | 0.68 Comm | 0.020661 | 0.020661 | 0.020661 | 0.0 | 2.84 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.10 Other | | 0.06628 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19523 ave 19523 max 19523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19523 Ave neighs/atom = 168.302 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 : 11191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11191 -384.88087 -384.88087 10.092143 -23.942516 27.119196 27.099748 -384.88087 0 11200 -384.88088 -384.88088 -0.84037106 0.18060367 -1.5812275 -1.1204893 -384.88088 0 11300 -384.88088 -384.88088 0.57089628 1.3984999 -0.13245649 0.44664546 -384.88088 0 11400 -384.88088 -384.88088 0.2265233 -0.031267148 0.42332522 0.28751182 -384.88088 0 11500 -384.88088 -384.88088 0.21843693 0.46648113 0.15168632 0.037143334 -384.88088 0 11600 -384.88088 -384.88088 -0.0010287859 0.0075429388 -0.021022562 0.010393266 -384.88088 0 11700 -384.88088 -384.88088 0.00027329651 0.00023185758 0.00016967701 0.00041835495 -384.88088 0 11800 -384.88088 -384.88088 2.9934765e-07 -1.8794667e-06 9.255315e-06 -6.4778053e-06 -384.88088 0 11900 -384.88088 -384.88088 8.1229594e-07 -1.9854975e-06 -8.9769358e-06 1.3399321e-05 -384.88088 0 12000 -384.88088 -384.88088 -2.7187101e-09 4.3222922e-08 -2.0760449e-08 -3.0618603e-08 -384.88088 0 12008 -384.88088 -384.88088 9.7357818e-09 1.9030375e-08 -4.1852998e-09 1.436227e-08 -384.88088 0 Loop time of 0.872083 on 1 procs for 817 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.880868867 -384.880880889 -384.880880889 Force two-norm initial, final = 0.0551032 3.14268e-11 Force max component initial, final = 0.0326082 2.28837e-11 Final line search alpha, max atom move = 1 2.28837e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76196 | 0.76196 | 0.76196 | 0.0 | 87.37 Neigh | 0.0046289 | 0.0046289 | 0.0046289 | 0.0 | 0.53 Comm | 0.024442 | 0.024442 | 0.024442 | 0.0 | 2.80 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.10 Other | | 0.07998 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12008 -384.87752 -384.87752 10.445446 -23.478458 26.789849 28.024946 -384.87752 0 12100 -384.87753 -384.87753 -0.34826934 -0.45380562 -0.29329692 -0.29770548 -384.87753 0 12200 -384.87753 -384.87753 -0.28490242 -0.21371787 -0.45197005 -0.18901933 -384.87753 0 12300 -384.87753 -384.87753 -0.041183811 -0.033128715 -0.063277522 -0.027145196 -384.87753 0 12400 -384.87753 -384.87753 0.00011599903 0.00031588721 4.5122619e-05 -1.3012746e-05 -384.87753 0 12500 -384.87753 -384.87753 6.2592268e-08 1.4066919e-07 8.3671633e-08 -3.656402e-08 -384.87753 0 12588 -384.87753 -384.87753 -1.7232693e-08 -1.0832202e-08 -2.395522e-08 -1.6910657e-08 -384.87753 0 Loop time of 0.627915 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 = -384.877521464 -384.877534131 -384.877534131 Force two-norm initial, final = 0.0553008 3.81056e-11 Force max component initial, final = 0.0336977 2.88035e-11 Final line search alpha, max atom move = 1 2.88035e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54722 | 0.54722 | 0.54722 | 0.0 | 87.15 Neigh | 0.0044549 | 0.0044549 | 0.0044549 | 0.0 | 0.71 Comm | 0.01773 | 0.01773 | 0.01773 | 0.0 | 2.82 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.10 Other | | 0.05779 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12588 -384.87408 -384.87408 10.745722 -22.988686 26.4193 28.806551 -384.87408 0 12600 -384.8741 -384.8741 1.0782077 5.3382441 -1.1123766 -0.99124439 -384.8741 0 12700 -384.8741 -384.8741 0.0062110322 0.01120194 0.0096138652 -0.002182708 -384.8741 0 12800 -384.8741 -384.8741 0.0043967197 0.0039060859 0.0053857999 0.0038982734 -384.8741 0 12900 -384.8741 -384.8741 0.0004578508 0.0010243499 0.00060342422 -0.00025422172 -384.8741 0 13000 -384.8741 -384.8741 -4.2179615e-09 5.1962266e-07 -2.3497175e-07 -2.973048e-07 -384.8741 0 13007 -384.8741 -384.8741 -4.9858537e-08 -4.2148594e-08 -5.3629927e-08 -5.3797091e-08 -384.8741 0 Loop time of 0.459025 on 1 procs for 419 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.874084595 -384.874097812 -384.874097812 Force two-norm initial, final = 0.0553698 1.32155e-10 Force max component initial, final = 0.034638 6.46864e-11 Final line search alpha, max atom move = 0.5 3.23432e-11 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39586 | 0.39586 | 0.39586 | 0.0 | 86.24 Neigh | 0.0070429 | 0.0070429 | 0.0070429 | 0.0 | 1.53 Comm | 0.0136 | 0.0136 | 0.0136 | 0.0 | 2.96 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.10 Other | | 0.04194 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13007 -384.87058 -384.87058 10.994048 -22.475029 26.009342 29.447831 -384.87058 0 13100 -384.87059 -384.87059 -0.14025092 0.18734679 -0.7460589 0.13795936 -384.87059 0 13200 -384.87059 -384.87059 -0.004555356 -0.0039753818 0.00081046352 -0.01050115 -384.87059 0 13300 -384.87059 -384.87059 -0.001523336 -0.0011501444 -0.0027003915 -0.00071947226 -384.87059 0 13400 -384.87059 -384.87059 1.8906826e-05 2.8094309e-05 1.0830718e-05 1.7795449e-05 -384.87059 0 13454 -384.87059 -384.87059 -2.8584101e-09 -1.4203902e-08 1.1595134e-09 4.4691584e-09 -384.87059 0 Loop time of 0.492522 on 1 procs for 447 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.87057527 -384.870588933 -384.870588933 Force two-norm initial, final = 0.0553084 2.21138e-11 Force max component initial, final = 0.0354096 1.70806e-11 Final line search alpha, max atom move = 1 1.70806e-11 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42505 | 0.42505 | 0.42505 | 0.0 | 86.30 Neigh | 0.0077007 | 0.0077007 | 0.0077007 | 0.0 | 1.56 Comm | 0.014174 | 0.014174 | 0.014174 | 0.0 | 2.88 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.10 Other | | 0.045 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 13454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13454 -384.86701 -384.86701 11.19169 -21.939239 25.561822 29.952486 -384.86701 0 13500 -384.86702 -384.86702 -1.1411936 -0.95815897 -1.9101325 -0.55528945 -384.86702 0 13600 -384.86702 -384.86702 -0.42420569 -0.12554991 -0.89217589 -0.25489127 -384.86702 0 13700 -384.86702 -384.86702 -0.37794625 -0.51356584 -0.59905247 -0.021220444 -384.86702 0 13800 -384.86702 -384.86702 -0.10278673 -0.096796831 -0.1973934 -0.01416996 -384.86702 0 13900 -384.86702 -384.86702 -0.00029804336 0.00080803677 0.0046041482 -0.0063063151 -384.86702 0 14000 -384.86702 -384.86702 -3.7463995e-06 -2.3488183e-05 2.9855754e-05 -1.7606769e-05 -384.86702 0 14100 -384.86702 -384.86702 -4.5676044e-06 -4.148791e-06 -5.2445653e-06 -4.3094569e-06 -384.86702 0 14135 -384.86702 -384.86702 3.3342689e-06 2.8697809e-06 4.5374483e-06 2.5955775e-06 -384.86702 0 Loop time of 0.725128 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 = -384.867009986 -384.86702399 -384.86702399 Force two-norm initial, final = 0.0551162 7.22844e-09 Force max component initial, final = 0.0360169 5.45605e-09 Final line search alpha, max atom move = 1 5.45605e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.634 | 0.634 | 0.634 | 0.0 | 87.43 Neigh | 0.0033519 | 0.0033519 | 0.0033519 | 0.0 | 0.46 Comm | 0.020047 | 0.020047 | 0.020047 | 0.0 | 2.76 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.11 Other | | 0.06682 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14135 -384.8634 -384.8634 11.339949 -21.383061 25.078568 30.32434 -384.8634 0 14200 -384.86342 -384.86342 0.73318552 0.72789099 0.92609565 0.54556991 -384.86342 0 14300 -384.86342 -384.86342 0.34720517 0.43710763 0.13072331 0.47378456 -384.86342 0 14400 -384.86342 -384.86342 0.49093383 0.44164199 0.68337375 0.34778573 -384.86342 0 14500 -384.86342 -384.86342 -0.49380291 -0.22460369 -1.1346922 -0.12211286 -384.86342 0 14600 -384.86342 -384.86342 -0.010087957 -0.013164644 -0.0094873803 -0.0076118456 -384.86342 0 14700 -384.86342 -384.86342 -0.0043457416 -0.0025919135 -0.0078021143 -0.002643197 -384.86342 0 14800 -384.86342 -384.86342 -0.00028311052 -2.1867319e-05 -0.00033029538 -0.00049716886 -384.86342 0 14900 -384.86342 -384.86342 3.5202888e-08 3.3288055e-08 -1.3213131e-07 2.0445192e-07 -384.86342 0 14993 -384.86342 -384.86342 -3.4556269e-10 -2.2774327e-10 1.6719593e-09 -2.4809041e-09 -384.86342 0 Loop time of 0.890807 on 1 procs for 858 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.863404697 -384.863418934 -384.863418934 Force two-norm initial, final = 0.0547938 8.51733e-12 Force max component initial, final = 0.0364646 2.9832e-12 Final line search alpha, max atom move = 1 2.9832e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77987 | 0.77987 | 0.77987 | 0.0 | 87.55 Neigh | 0.0045459 | 0.0045459 | 0.0045459 | 0.0 | 0.51 Comm | 0.025023 | 0.025023 | 0.025023 | 0.0 | 2.81 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.09 Other | | 0.08036 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14993 -384.85977 -384.85977 11.440283 -20.808157 24.561409 30.567599 -384.85977 0 15000 -384.85979 -384.85979 -8.9044064 -8.3301114 -7.3917663 -10.991342 -384.85979 0 15100 -384.85979 -384.85979 -0.0061814762 -0.025046236 -0.037990276 0.044492084 -384.85979 0 15200 -384.85979 -384.85979 -0.0010056446 -0.0011656264 -0.0012914371 -0.00055987026 -384.85979 0 15300 -384.85979 -384.85979 -3.1674457e-05 -2.8091721e-05 -2.3757054e-05 -4.3174595e-05 -384.85979 0 15400 -384.85979 -384.85979 -9.0185856e-09 -1.6525307e-07 -1.7754354e-08 1.5595167e-07 -384.85979 0 15444 -384.85979 -384.85979 -2.2986571e-08 -4.7765208e-08 -1.1023909e-08 -1.0170594e-08 -384.85979 0 Loop time of 0.46084 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 = -384.859774782 -384.859789145 -384.859789145 Force two-norm initial, final = 0.0543426 6.07419e-11 Force max component initial, final = 0.0367577 5.74415e-11 Final line search alpha, max atom move = 1 5.74415e-11 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40147 | 0.40147 | 0.40147 | 0.0 | 87.12 Neigh | 0.0045044 | 0.0045044 | 0.0045044 | 0.0 | 0.98 Comm | 0.012967 | 0.012967 | 0.012967 | 0.0 | 2.81 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.10 Other | | 0.04131 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 15444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15444 -384.85614 -384.85614 11.494219 -20.216116 24.012176 30.686596 -384.85614 0 15500 -384.85615 -384.85615 -0.36798918 0.71633357 -2.2892689 0.46896782 -384.85615 0 15600 -384.85615 -384.85615 0.00020319336 -0.00035659115 0.0021172747 -0.0011511035 -384.85615 0 15700 -384.85615 -384.85615 1.1678327e-05 -4.4023082e-06 1.5666842e-05 2.3770447e-05 -384.85615 0 15779 -384.85615 -384.85615 -3.0685394e-06 6.5165661e-07 -3.8929413e-06 -5.9643335e-06 -384.85615 0 Loop time of 0.370692 on 1 procs for 335 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 = -384.856135026 -384.856149409 -384.856149409 Force two-norm initial, final = 0.053765 8.6623e-09 Force max component initial, final = 0.0369014 7.17213e-09 Final line search alpha, max atom move = 1 7.17213e-09 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32182 | 0.32182 | 0.32182 | 0.0 | 86.82 Neigh | 0.0037494 | 0.0037494 | 0.0037494 | 0.0 | 1.01 Comm | 0.010461 | 0.010461 | 0.010461 | 0.0 | 2.82 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.09 Other | | 0.03425 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 15779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15779 -384.8525 -384.8525 11.503342 -19.608466 23.432651 30.685842 -384.8525 0 15800 -384.85251 -384.85251 5.6904473 9.5203183 3.1593706 4.3916531 -384.85251 0 15900 -384.85251 -384.85251 0.00081541264 -0.0039478795 0.011552525 -0.005158408 -384.85251 0 16000 -384.85251 -384.85251 -0.0046809037 -0.0044354132 -0.0046630091 -0.0049442886 -384.85251 0 16100 -384.85251 -384.85251 -2.2888603e-05 -3.1824967e-05 -3.037259e-05 -6.4682526e-06 -384.85251 0 16200 -384.85251 -384.85251 1.8301232e-07 1.1414199e-07 1.891321e-07 2.4576287e-07 -384.85251 0 16282 -384.85251 -384.85251 -4.0768844e-09 -3.5161079e-09 -2.5917485e-09 -6.1227967e-09 -384.85251 0 Loop time of 0.542681 on 1 procs for 503 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.852499604 -384.852513905 -384.852513905 Force two-norm initial, final = 0.0530637 1.36895e-11 Force max component initial, final = 0.036901 7.3628e-12 Final line search alpha, max atom move = 1 7.3628e-12 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47144 | 0.47144 | 0.47144 | 0.0 | 86.87 Neigh | 0.0050848 | 0.0050848 | 0.0050848 | 0.0 | 0.94 Comm | 0.015224 | 0.015224 | 0.015224 | 0.0 | 2.81 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.09 Other | | 0.05033 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 16282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16282 -384.84854 -384.84854 12.836796 -17.070702 24.533959 31.04713 -384.84854 0 16300 -384.84856 -384.84856 -0.32698476 0.61753933 -0.45060936 -1.1478842 -384.84856 0 16400 -384.84856 -384.84856 0.015084799 -0.037987259 -0.010542149 0.093783805 -384.84856 0 16500 -384.84856 -384.84856 -0.0052302306 -0.049900155 0.019569833 0.01463963 -384.84856 0 16600 -384.84856 -384.84856 -0.0013408122 -4.0505524e-05 -0.0036735081 -0.00030842306 -384.84856 0 16700 -384.84856 -384.84856 -1.2512361e-06 -8.4247266e-07 -1.6502605e-06 -1.2609752e-06 -384.84856 0 16796 -384.84856 -384.84856 3.7037591e-09 7.1677285e-09 6.7275519e-10 3.2707935e-09 -384.84856 0 Loop time of 0.550796 on 1 procs for 514 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.848543535 -384.848558085 -384.848558085 Force two-norm initial, final = 0.0528467 1.01857e-11 Force max component initial, final = 0.0373361 8.62013e-12 Final line search alpha, max atom move = 1 8.62013e-12 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47807 | 0.47807 | 0.47807 | 0.0 | 86.80 Neigh | 0.0066977 | 0.0066977 | 0.0066977 | 0.0 | 1.22 Comm | 0.015623 | 0.015623 | 0.015623 | 0.0 | 2.84 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.11 Other | | 0.04969 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 16796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16796 -384.84497 -384.84497 11.361263 -18.386361 22.141831 30.328321 -384.84497 0 16800 -384.84497 -384.84497 -5.6091506 -12.343306 -11.870738 7.3865922 -384.84497 0 16900 -384.84498 -384.84498 -0.3753097 -0.12182677 -0.51939366 -0.48470868 -384.84498 0 17000 -384.84498 -384.84498 -0.0074890384 -0.013231723 0.01456238 -0.023797772 -384.84498 0 17100 -384.84498 -384.84498 -0.0026555757 -0.016380495 0.014831677 -0.0064179093 -384.84498 0 17200 -384.84498 -384.84498 -0.00015490451 -0.00015217596 -0.00015873609 -0.00015380148 -384.84498 0 17270 -384.84498 -384.84498 6.4885265e-08 1.3477227e-07 2.0384627e-09 5.7845065e-08 -384.84498 0 Loop time of 0.511791 on 1 procs for 474 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.84496621 -384.844980047 -384.844980047 Force two-norm initial, final = 0.0512778 1.79713e-10 Force max component initial, final = 0.0364723 1.62084e-10 Final line search alpha, max atom move = 1 1.62084e-10 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44573 | 0.44573 | 0.44573 | 0.0 | 87.09 Neigh | 0.0038681 | 0.0038681 | 0.0038681 | 0.0 | 0.76 Comm | 0.01447 | 0.01447 | 0.01447 | 0.0 | 2.83 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.10 Other | | 0.04708 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 17270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17270 -384.84143 -384.84143 11.24652 -17.740073 21.483067 29.996566 -384.84143 0 17283 -384.84144 -384.84144 7.7622776 3.9048447 14.892332 4.4896561 -384.84144 0 Loop time of 0.028609 on 1 procs for 13 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 = -384.841431329 -384.841442615 -384.841442615 Force two-norm initial, final = 0.0502283 0.0193937 Force max component initial, final = 0.0360739 0.0179095 Final line search alpha, max atom move = 3.13154e-05 5.60843e-07 Iterations, force evaluations = 13 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022072 | 0.022072 | 0.022072 | 0.0 | 77.15 Neigh | 0.003325 | 0.003325 | 0.003325 | 0.0 | 11.62 Comm | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.08 Other | | 0.002249 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274 ave 4274 max 4274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 17283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17283 -384.83728 -384.83728 21.574181 -10.619854 37.164096 38.178302 -384.83728 0 17300 -384.83729 -384.83729 7.4659927 4.9351332 11.900107 5.5627377 -384.83729 0 17400 -384.8373 -384.8373 0.61679892 -0.22962877 0.41822311 1.6618024 -384.8373 0 17500 -384.8373 -384.8373 0.18563351 0.12576805 0.66716713 -0.23603464 -384.8373 0 17600 -384.8373 -384.8373 0.050674682 0.13388328 0.15046809 -0.13232732 -384.8373 0 17700 -384.8373 -384.8373 0.071587636 0.072094374 0.056064817 0.086603716 -384.8373 0 17800 -384.8373 -384.8373 0.00057545902 0.00093236994 0.0023221632 -0.0015281561 -384.8373 0 17900 -384.8373 -384.8373 0.0010168943 0.0001524514 0.00075478622 0.0021434453 -384.8373 0 18000 -384.8373 -384.8373 2.9073953e-08 -2.5017586e-06 3.4854424e-06 -8.9646193e-07 -384.8373 0 18100 -384.8373 -384.8373 -6.2736215e-09 6.5945331e-09 -1.012711e-08 -1.5288288e-08 -384.8373 0 18170 -384.8373 -384.8373 1.3869564e-09 -2.629541e-09 2.1368909e-09 4.6535192e-09 -384.8373 0 Loop time of 0.978582 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 = -384.837275587 -384.837300659 -384.837300659 Force two-norm initial, final = 0.0663916 7.47073e-12 Force max component initial, final = 0.0459135 5.59634e-12 Final line search alpha, max atom move = 1 5.59634e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85018 | 0.85018 | 0.85018 | 0.0 | 86.88 Neigh | 0.0086906 | 0.0086906 | 0.0086906 | 0.0 | 0.89 Comm | 0.027597 | 0.027597 | 0.027597 | 0.0 | 2.82 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.10 Other | | 0.09093 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 18170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18170 -384.83355 -384.83355 12.19941 -14.548033 21.74034 29.405924 -384.83355 0 18200 -384.83357 -384.83357 -0.11593423 0.15008335 0.11029111 -0.60817715 -384.83357 0 18300 -384.83357 -384.83357 -0.0026110034 0.006681413 0.00029580112 -0.014810224 -384.83357 0 18385 -384.83357 -384.83357 -0.028338032 -0.017501734 -0.033352075 -0.034160287 -384.83357 0 Loop time of 0.231419 on 1 procs for 215 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.833554844 -384.833567769 -384.833567769 Force two-norm initial, final = 0.0483361 6.11908e-05 Force max component initial, final = 0.0353648 4.10821e-05 Final line search alpha, max atom move = 1 4.10821e-05 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19867 | 0.19867 | 0.19867 | 0.0 | 85.85 Neigh | 0.0052199 | 0.0052199 | 0.0052199 | 0.0 | 2.26 Comm | 0.0065694 | 0.0065694 | 0.0065694 | 0.0 | 2.84 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.09 Other | | 0.02072 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 18385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18385 -384.83024 -384.83024 10.56728 -15.819847 19.25228 28.269406 -384.83024 0 18400 -384.83025 -384.83025 2.6249814 2.3491231 0.88250125 4.6433198 -384.83025 0 18500 -384.83025 -384.83025 -0.0082093574 -0.052993177 0.048151365 -0.019786261 -384.83025 0 18600 -384.83025 -384.83025 -0.0014350279 -0.0013112174 -0.0014030037 -0.0015908626 -384.83025 0 18700 -384.83025 -384.83025 -4.5125684e-06 -5.5457018e-06 -3.8307263e-06 -4.1612773e-06 -384.83025 0 18800 -384.83025 -384.83025 2.4851412e-10 2.8516355e-08 -1.060835e-08 -1.7162463e-08 -384.83025 0 18867 -384.83025 -384.83025 -6.6687272e-10 -6.2231953e-10 -1.4592527e-09 8.0954043e-11 -384.83025 0 Loop time of 0.509357 on 1 procs for 482 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.830240716 -384.830252644 -384.830252644 Force two-norm initial, final = 0.0462831 2.29563e-12 Force max component initial, final = 0.0339985 1.75498e-12 Final line search alpha, max atom move = 1 1.75498e-12 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44369 | 0.44369 | 0.44369 | 0.0 | 87.11 Neigh | 0.0049376 | 0.0049376 | 0.0049376 | 0.0 | 0.97 Comm | 0.014221 | 0.014221 | 0.014221 | 0.0 | 2.79 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.09 Other | | 0.04592 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 18867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18867 -384.82701 -384.82701 10.341567 -15.120914 18.544692 27.600923 -384.82701 0 18900 -384.82702 -384.82702 0.67588298 0.61783922 0.73859437 0.67121536 -384.82702 0 19000 -384.82702 -384.82702 -0.29487389 -0.24984672 -0.42934588 -0.20542907 -384.82702 0 19100 -384.82702 -384.82702 -0.00042564731 -0.00044560881 -0.00032743396 -0.00050389915 -384.82702 0 19200 -384.82702 -384.82702 -0.00012456308 -0.00015374579 -0.00010423586 -0.00011570758 -384.82702 0 19300 -384.82702 -384.82702 -8.6488953e-09 -8.5470224e-09 4.7676286e-10 -1.7876426e-08 -384.82702 0 19371 -384.82702 -384.82702 6.9250783e-09 -1.8074882e-09 1.1226155e-08 1.1356569e-08 -384.82702 0 Loop time of 0.513509 on 1 procs for 504 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.827011471 -384.827022787 -384.827022787 Force two-norm initial, final = 0.0448755 1.96163e-11 Force max component initial, final = 0.0331951 1.36581e-11 Final line search alpha, max atom move = 1 1.36581e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44943 | 0.44943 | 0.44943 | 0.0 | 87.52 Neigh | 0.0031242 | 0.0031242 | 0.0031242 | 0.0 | 0.61 Comm | 0.014345 | 0.014345 | 0.014345 | 0.0 | 2.79 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.09 Other | | 0.04605 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 19371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19371 -384.82388 -384.82388 10.056483 -14.433225 17.786089 26.816584 -384.82388 0 19400 -384.82389 -384.82389 -0.15084921 1.0206206 0.12528083 -1.5984491 -384.82389 0 19500 -384.82389 -384.82389 0.18668848 0.17476772 0.17928046 0.20601725 -384.82389 0 19600 -384.82389 -384.82389 4.2411092e-05 8.7814231e-05 7.0860985e-05 -3.1441941e-05 -384.82389 0 19700 -384.82389 -384.82389 8.0666077e-07 -2.7654479e-06 -1.6609031e-06 6.8463333e-06 -384.82389 0 19800 -384.82389 -384.82389 -1.3376254e-08 6.8976665e-09 -1.93025e-08 -2.772393e-08 -384.82389 0 19876 -384.82389 -384.82389 -1.7800846e-09 -1.6505927e-09 -1.7118264e-09 -1.9778346e-09 -384.82389 0 Loop time of 0.536976 on 1 procs for 505 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.823876812 -384.823887472 -384.823887472 Force two-norm initial, final = 0.0433372 5.18644e-12 Force max component initial, final = 0.0322522 2.3787e-12 Final line search alpha, max atom move = 1 2.3787e-12 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46931 | 0.46931 | 0.46931 | 0.0 | 87.40 Neigh | 0.0031338 | 0.0031338 | 0.0031338 | 0.0 | 0.58 Comm | 0.014881 | 0.014881 | 0.014881 | 0.0 | 2.77 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.09 Other | | 0.04906 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4273 ave 4273 max 4273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 19876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19876 -384.82085 -384.82085 9.7420977 -13.740088 17.011153 25.955228 -384.82085 0 19900 -384.82085 -384.82085 0.12336416 -1.5532824 -0.051234491 1.9746093 -384.82085 0 20000 -384.82086 -384.82086 0.131053 0.10156329 -0.071421406 0.36301711 -384.82086 0 20100 -384.82086 -384.82086 0.11784712 0.23430078 -0.077736588 0.19697717 -384.82086 0 20200 -384.82086 -384.82086 0.061540509 0.10990816 0.058668925 0.016044438 -384.82086 0 20300 -384.82086 -384.82086 -0.0050087778 -0.0035428333 -0.0039675211 -0.0075159791 -384.82086 0 20400 -384.82086 -384.82086 7.9014971e-08 -1.8970676e-07 -9.2837605e-07 1.3551277e-06 -384.82086 0 20500 -384.82086 -384.82086 -1.7254792e-08 -2.687363e-08 -4.4122752e-09 -2.047847e-08 -384.82086 0 20516 -384.82086 -384.82086 -8.5303388e-09 -1.849454e-08 -1.1296692e-08 4.200216e-09 -384.82086 0 Loop time of 0.645204 on 1 procs for 640 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.820845429 -384.820855397 -384.820855397 Force two-norm initial, final = 0.0417148 2.73495e-11 Force max component initial, final = 0.0312167 2.22446e-11 Final line search alpha, max atom move = 1 2.22446e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5652 | 0.5652 | 0.5652 | 0.0 | 87.60 Neigh | 0.0027461 | 0.0027461 | 0.0027461 | 0.0 | 0.43 Comm | 0.018006 | 0.018006 | 0.018006 | 0.0 | 2.79 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.09 Other | | 0.0585 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4273 ave 4273 max 4273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 20516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20516 -384.81725 -384.81725 12.123032 -10.442297 17.666286 29.145108 -384.81725 0 20600 -384.81726 -384.81726 -0.18638933 0.04335035 -0.18407696 -0.41844137 -384.81726 0 20700 -384.81726 -384.81726 -0.18815017 -0.43672577 0.19094599 -0.31867071 -384.81726 0 20800 -384.81726 -384.81726 -0.19673338 -0.19881668 -0.093835994 -0.29754745 -384.81726 0 20900 -384.81726 -384.81726 -0.011359296 -0.088559735 0.0040728741 0.050408974 -384.81726 0 21000 -384.81726 -384.81726 0.00022238029 -0.00019461025 0.0023723069 -0.0015105558 -384.81726 0 21100 -384.81726 -384.81726 -2.3353053e-07 -6.0894175e-06 5.1508765e-06 2.3794939e-07 -384.81726 0 21200 -384.81726 -384.81726 -2.4520898e-07 -3.5420294e-07 -1.1222811e-07 -2.6919589e-07 -384.81726 0 21300 -384.81726 -384.81726 1.6175854e-09 -4.9327503e-09 -1.3653474e-08 2.3438981e-08 -384.81726 0 21318 -384.81726 -384.81726 -9.1688017e-09 -1.2459507e-08 -6.2002258e-09 -8.8466724e-09 -384.81726 0 Loop time of 0.842172 on 1 procs for 802 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.817251517 -384.817262545 -384.817262545 Force two-norm initial, final = 0.0437517 2.08302e-11 Force max component initial, final = 0.0350537 1.49861e-11 Final line search alpha, max atom move = 1 1.49861e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73724 | 0.73724 | 0.73724 | 0.0 | 87.54 Neigh | 0.0019186 | 0.0019186 | 0.0019186 | 0.0 | 0.23 Comm | 0.023607 | 0.023607 | 0.023607 | 0.0 | 2.80 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.10 Other | | 0.07839 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 21318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21318 -384.81447 -384.81447 8.9760681 -12.366367 15.376864 23.917707 -384.81447 0 21400 -384.81448 -384.81448 0.23977724 0.096235026 0.21797089 0.40512581 -384.81448 0 21500 -384.81448 -384.81448 0.16107813 0.26518491 0.19599496 0.022054524 -384.81448 0 21600 -384.81448 -384.81448 0.050892902 0.041118765 -0.0016406639 0.11320061 -384.81448 0 21666 -384.81448 -384.81448 0.013824221 -0.015415444 0.02332957 0.033558537 -384.81448 0 Loop time of 0.355857 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 = -384.814468012 -384.814476487 -384.814476487 Force two-norm initial, final = 0.0381302 6.22971e-05 Force max component initial, final = 0.028767 4.03621e-05 Final line search alpha, max atom move = 1 4.03621e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30866 | 0.30866 | 0.30866 | 0.0 | 86.74 Neigh | 0.0041835 | 0.0041835 | 0.0041835 | 0.0 | 1.18 Comm | 0.010216 | 0.010216 | 0.010216 | 0.0 | 2.87 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.09 Other | | 0.03241 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 21666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21666 -384.81181 -384.81181 8.5988116 -11.676839 14.584838 22.888436 -384.81181 0 21700 -384.81182 -384.81182 -0.11593047 0.25013288 0.11326409 -0.71118839 -384.81182 0 21800 -384.81182 -384.81182 -0.25405611 -0.19127846 -0.34611793 -0.22477196 -384.81182 0 21900 -384.81182 -384.81182 0.046128339 -0.04098489 0.021912161 0.15745775 -384.81182 0 22000 -384.81182 -384.81182 0.0052919599 -0.03533483 0.025470793 0.025739917 -384.81182 0 22100 -384.81182 -384.81182 -4.0352424e-07 -8.7140099e-06 -5.3658901e-06 1.2869327e-05 -384.81182 0 22200 -384.81182 -384.81182 1.2382993e-07 8.6307684e-08 9.550695e-08 1.8967516e-07 -384.81182 0 22261 -384.81182 -384.81182 -2.2427114e-09 -4.2028149e-10 5.1934634e-10 -6.8271991e-09 -384.81182 0 Loop time of 0.613982 on 1 procs for 595 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.811808364 -384.811816098 -384.811816098 Force two-norm initial, final = 0.0363397 1.14639e-11 Force max component initial, final = 0.0275294 8.21143e-12 Final line search alpha, max atom move = 1 8.21143e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53716 | 0.53716 | 0.53716 | 0.0 | 87.49 Neigh | 0.0023732 | 0.0023732 | 0.0023732 | 0.0 | 0.39 Comm | 0.01723 | 0.01723 | 0.01723 | 0.0 | 2.81 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.11 Other | | 0.05644 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 22261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22261 -384.80928 -384.80928 8.1712166 -10.953668 13.734506 21.732812 -384.80928 0 22300 -384.80929 -384.80929 1.4774502 1.2275077 1.1016606 2.1031822 -384.80929 0 22400 -384.80929 -384.80929 0.026263353 0.16693558 -0.12383714 0.035691616 -384.80929 0 22500 -384.80929 -384.80929 0.0027900885 0.0084031272 0.0047548269 -0.0047876887 -384.80929 0 22554 -384.80929 -384.80929 0.0029524495 0.0016760244 0.0036963027 0.0034850214 -384.80929 0 Loop time of 0.316038 on 1 procs for 293 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 = -384.809280941 -384.809287935 -384.809287935 Force two-norm initial, final = 0.034379 6.99863e-06 Force max component initial, final = 0.0261398 4.44584e-06 Final line search alpha, max atom move = 1 4.44584e-06 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2747 | 0.2747 | 0.2747 | 0.0 | 86.92 Neigh | 0.0026882 | 0.0026882 | 0.0026882 | 0.0 | 0.85 Comm | 0.0090597 | 0.0090597 | 0.0090597 | 0.0 | 2.87 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.10 Other | | 0.02923 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 22554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22554 -384.80689 -384.80689 7.7392878 -10.24182 12.900518 20.559166 -384.80689 0 22600 -384.8069 -384.8069 -0.52941481 -0.81819456 -0.23180413 -0.53824574 -384.8069 0 22700 -384.8069 -384.8069 -0.0037942747 -0.0067313188 -0.0027321029 -0.0019194024 -384.8069 0 22800 -384.8069 -384.8069 0.00019229408 0.00019734406 -5.8800391e-05 0.00043833859 -384.8069 0 22900 -384.8069 -384.8069 1.3532439e-06 1.573403e-06 1.5111247e-06 9.7520407e-07 -384.8069 0 23000 -384.8069 -384.8069 -2.4769752e-08 -5.3213243e-09 -3.5224327e-08 -3.3763606e-08 -384.8069 0 23021 -384.8069 -384.8069 -1.4522853e-09 -2.0976792e-09 -4.0647813e-09 1.8056045e-09 -384.8069 0 Loop time of 0.486094 on 1 procs for 467 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.806891812 -384.806898069 -384.806898069 Force two-norm initial, final = 0.032415 8.52026e-12 Force max component initial, final = 0.0247284 4.8891e-12 Final line search alpha, max atom move = 1 4.8891e-12 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42406 | 0.42406 | 0.42406 | 0.0 | 87.24 Neigh | 0.0029268 | 0.0029268 | 0.0029268 | 0.0 | 0.60 Comm | 0.013808 | 0.013808 | 0.013808 | 0.0 | 2.84 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.10 Other | | 0.04471 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 23021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23021 -384.80465 -384.80465 7.2819177 -9.5314289 12.0495 19.327682 -384.80465 0 23100 -384.80465 -384.80465 0.029859519 0.12436333 -0.063182291 0.028397515 -384.80465 0 23200 -384.80465 -384.80465 0.024621526 -0.0008858437 0.033301537 0.041448886 -384.80465 0 23263 -384.80465 -384.80465 0.00030369535 0.0040110423 -0.0040892913 0.00098933504 -384.80465 0 Loop time of 0.238521 on 1 procs for 242 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 = -384.804646544 -384.804652085 -384.804652085 Force two-norm initial, final = 0.030386 9.58807e-06 Force max component initial, final = 0.0232475 4.91863e-06 Final line search alpha, max atom move = 1 4.91863e-06 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20793 | 0.20793 | 0.20793 | 0.0 | 87.17 Neigh | 0.0023837 | 0.0023837 | 0.0023837 | 0.0 | 1.00 Comm | 0.0068238 | 0.0068238 | 0.0068238 | 0.0 | 2.86 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.10 Other | | 0.0211 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 23263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23263 -384.80255 -384.80255 6.8097552 -8.8137426 11.189274 18.053734 -384.80255 0 23300 -384.80255 -384.80255 -0.15613839 -0.3779902 -0.81788062 0.72745566 -384.80255 0 23400 -384.80256 -384.80256 0.19147555 0.40844663 0.25375233 -0.087772311 -384.80256 0 23500 -384.80256 -384.80256 -0.015855722 -0.019107682 0.05015981 -0.078619294 -384.80256 0 23600 -384.80256 -384.80256 0.0043407378 -0.01804635 0.016583879 0.014484684 -384.80256 0 23700 -384.80256 -384.80256 -0.00020209548 -0.0002144992 -0.0001891569 -0.00020263034 -384.80256 0 23800 -384.80256 -384.80256 1.0893513e-06 1.1100083e-06 1.0108999e-06 1.1471457e-06 -384.80256 0 23817 -384.80256 -384.80256 -4.3128585e-08 4.1819511e-06 -4.8597208e-06 5.4838394e-07 -384.80256 0 Loop time of 0.575065 on 1 procs for 554 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 = -384.802550274 -384.802555109 -384.802555109 Force two-norm initial, final = 0.028307 7.75754e-09 Force max component initial, final = 0.0217154 5.84537e-09 Final line search alpha, max atom move = 1 5.84537e-09 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5029 | 0.5029 | 0.5029 | 0.0 | 87.45 Neigh | 0.0025616 | 0.0025616 | 0.0025616 | 0.0 | 0.45 Comm | 0.016124 | 0.016124 | 0.016124 | 0.0 | 2.80 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.09 Other | | 0.05284 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 23817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23817 -384.80061 -384.80061 6.3205193 -8.1029275 10.32944 16.735045 -384.80061 0 23900 -384.80061 -384.80061 -0.31286631 0.067348162 -0.77564655 -0.23030054 -384.80061 0 24000 -384.80061 -384.80061 -0.087059759 -0.040151458 -0.14077293 -0.08025489 -384.80061 0 24100 -384.80061 -384.80061 -0.021908363 -0.048881596 -0.002018693 -0.0148248 -384.80061 0 24200 -384.80061 -384.80061 0.0015813407 0.0014473605 0.0017720826 0.0015245792 -384.80061 0 24289 -384.80061 -384.80061 1.3792789e-07 1.7718709e-07 1.0007437e-07 1.365222e-07 -384.80061 0 Loop time of 0.504295 on 1 procs for 472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.800607643 -384.800611817 -384.800611817 Force two-norm initial, final = 0.0261873 4.06307e-10 Force max component initial, final = 0.0201294 2.13132e-10 Final line search alpha, max atom move = 1 2.13132e-10 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43905 | 0.43905 | 0.43905 | 0.0 | 87.06 Neigh | 0.0030921 | 0.0030921 | 0.0030921 | 0.0 | 0.61 Comm | 0.014426 | 0.014426 | 0.014426 | 0.0 | 2.86 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.10 Other | | 0.04712 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 24289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24289 -384.79882 -384.79882 5.8165005 -7.3871548 9.4584303 15.378226 -384.79882 0 24300 -384.79883 -384.79883 -3.8084382 -4.6611398 2.6443748 -9.4085496 -384.79883 0 24400 -384.79883 -384.79883 -0.0087657016 0.016726054 -0.020935781 -0.022087378 -384.79883 0 24500 -384.79883 -384.79883 -0.0016946491 0.0073788453 -0.011644661 -0.00081813213 -384.79883 0 24600 -384.79883 -384.79883 -5.1899797e-05 0.0002054412 -0.00045560898 9.4468394e-05 -384.79883 0 24700 -384.79883 -384.79883 -4.4131919e-08 -1.5322412e-08 3.5917775e-07 -4.7625109e-07 -384.79883 0 24800 -384.79883 -384.79883 9.2649877e-08 9.748864e-08 1.0890491e-07 7.1556086e-08 -384.79883 0 24846 -384.79883 -384.79883 5.3693609e-09 -1.4485892e-09 -1.786233e-09 1.9342905e-08 -384.79883 0 Loop time of 0.580214 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 = -384.798822911 -384.798826451 -384.798826451 Force two-norm initial, final = 0.0240217 3.1843e-11 Force max component initial, final = 0.0184976 2.32663e-11 Final line search alpha, max atom move = 1 2.32663e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50785 | 0.50785 | 0.50785 | 0.0 | 87.53 Neigh | 0.002274 | 0.002274 | 0.002274 | 0.0 | 0.39 Comm | 0.016326 | 0.016326 | 0.016326 | 0.0 | 2.81 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.09 Other | | 0.05309 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 24846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24846 -384.7972 -384.7972 5.2988585 -6.6707229 8.5811631 13.986135 -384.7972 0 24900 -384.7972 -384.7972 -0.14982715 -0.093093848 -0.76109538 0.40470779 -384.7972 0 25000 -384.7972 -384.7972 0.053090158 -0.099916414 0.14809195 0.11109494 -384.7972 0 25100 -384.7972 -384.7972 -0.067849617 -0.16033054 -0.076844576 0.033626265 -384.7972 0 25200 -384.7972 -384.7972 -0.27391732 -0.46523982 -0.47054092 0.11402879 -384.7972 0 25300 -384.7972 -384.7972 -1.4622255e-05 -0.00054714802 0.00049579197 7.4892858e-06 -384.7972 0 25400 -384.7972 -384.7972 -2.2826758e-05 -2.8722365e-05 -2.1140871e-05 -1.8617039e-05 -384.7972 0 25500 -384.7972 -384.7972 -1.0850491e-07 -1.0531008e-07 -8.5632725e-08 -1.3457193e-07 -384.7972 0 25553 -384.7972 -384.7972 -9.411446e-09 -7.7494577e-09 -7.3813806e-09 -1.31035e-08 -384.7972 0 Loop time of 0.705513 on 1 procs for 707 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 = -384.797199889 -384.797202835 -384.797202835 Force two-norm initial, final = 0.0218176 2.09268e-11 Force max component initial, final = 0.0168233 1.57615e-11 Final line search alpha, max atom move = 1 1.57615e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61944 | 0.61944 | 0.61944 | 0.0 | 87.80 Neigh | 0.002418 | 0.002418 | 0.002418 | 0.0 | 0.34 Comm | 0.019604 | 0.019604 | 0.019604 | 0.0 | 2.78 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.10 Other | | 0.06321 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 25553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25553 -384.79574 -384.79574 4.7690317 -5.9538013 7.6983839 12.562512 -384.79574 0 25600 -384.79574 -384.79574 0.28931479 -0.26521876 0.69161478 0.44154834 -384.79574 0 25700 -384.79574 -384.79574 0.0047685119 -0.010988247 0.030944282 -0.0056504997 -384.79574 0 25800 -384.79574 -384.79574 0.023922322 0.021805266 0.040217697 0.0097440028 -384.79574 0 25900 -384.79574 -384.79574 3.9702871e-05 0.00027045498 -0.00044454718 0.00029320081 -384.79574 0 25977 -384.79574 -384.79574 -1.353274e-07 1.1917769e-06 1.2374127e-06 -2.8351718e-06 -384.79574 0 Loop time of 0.457485 on 1 procs for 424 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.795741985 -384.795744383 -384.795744383 Force two-norm initial, final = 0.0195794 3.99701e-09 Force max component initial, final = 0.015111 3.4103e-09 Final line search alpha, max atom move = 1 3.4103e-09 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39881 | 0.39881 | 0.39881 | 0.0 | 87.17 Neigh | 0.0019319 | 0.0019319 | 0.0019319 | 0.0 | 0.42 Comm | 0.012988 | 0.012988 | 0.012988 | 0.0 | 2.84 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.11 Other | | 0.04318 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 25977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25977 -384.79445 -384.79445 4.2283591 -5.2366377 6.8108061 11.110909 -384.79445 0 26000 -384.79445 -384.79445 0.77057708 -1.8432572 1.6814852 2.4735033 -384.79445 0 26100 -384.79445 -384.79445 -0.068255666 -0.072730912 0.011645514 -0.1436816 -384.79445 0 26200 -384.79445 -384.79445 0.0053079857 0.012061588 0.011019341 -0.0071569723 -384.79445 0 26300 -384.79445 -384.79445 -0.00031621887 -0.0023923575 -0.0022929801 0.003736681 -384.79445 0 26400 -384.79445 -384.79445 1.5201351e-07 -1.843569e-05 -1.3108226e-05 3.1999956e-05 -384.79445 0 26500 -384.79445 -384.79445 -2.3882031e-07 -2.0084256e-07 -2.8668525e-07 -2.2893313e-07 -384.79445 0 26593 -384.79445 -384.79445 1.9345296e-08 1.4823998e-08 2.0148169e-08 2.306372e-08 -384.79445 0 Loop time of 0.600942 on 1 procs for 616 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.794452214 -384.794454114 -384.794454114 Force two-norm initial, final = 0.017311 4.1115e-11 Force max component initial, final = 0.013365 2.77425e-11 Final line search alpha, max atom move = 1 2.77425e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52685 | 0.52685 | 0.52685 | 0.0 | 87.67 Neigh | 0.0022378 | 0.0022378 | 0.0022378 | 0.0 | 0.37 Comm | 0.016958 | 0.016958 | 0.016958 | 0.0 | 2.82 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.10 Other | | 0.05416 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 26593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26593 -384.79333 -384.79333 3.6782428 -4.5193241 5.9191073 9.6349453 -384.79333 0 26600 -384.79333 -384.79333 -0.50862751 0.015450268 -0.84662186 -0.69471095 -384.79333 0 26700 -384.79333 -384.79333 -0.0007657875 -0.037455627 0.019726454 0.015431811 -384.79333 0 26800 -384.79333 -384.79333 -0.0038913157 -0.0072136812 -0.013065373 0.0086051069 -384.79333 0 26900 -384.79333 -384.79333 0.0033942885 0.0032146674 0.0028308525 0.0041373457 -384.79333 0 26938 -384.79333 -384.79333 9.8860686e-05 0.0010769842 -6.2019175e-05 -0.00071838297 -384.79333 0 Loop time of 0.355055 on 1 procs for 345 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.793333207 -384.793334663 -384.793334663 Force two-norm initial, final = 0.0150168 1.63164e-06 Force max component initial, final = 0.0115896 1.2955e-06 Final line search alpha, max atom move = 1 1.2955e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31051 | 0.31051 | 0.31051 | 0.0 | 87.45 Neigh | 0.0016212 | 0.0016212 | 0.0016212 | 0.0 | 0.46 Comm | 0.0099416 | 0.0099416 | 0.0099416 | 0.0 | 2.80 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.03 Modify | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.09 Other | | 0.03256 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26938 -384.79239 -384.79239 3.1201032 -3.8009391 5.0238841 8.1373645 -384.79239 0 27000 -384.79239 -384.79239 0.26358838 0.41950012 0.13291975 0.23834526 -384.79239 0 27100 -384.79239 -384.79239 -0.00044900625 -0.0012898682 0.00027645462 -0.00033360521 -384.79239 0 27200 -384.79239 -384.79239 -2.9177793e-07 -2.2629345e-06 2.23053e-06 -8.4292925e-07 -384.79239 0 27290 -384.79239 -384.79239 2.8255189e-09 2.5304235e-08 1.4881274e-08 -3.1708953e-08 -384.79239 0 Loop time of 0.380729 on 1 procs for 352 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 = -384.792387219 -384.79238829 -384.79238829 Force two-norm initial, final = 0.0127 5.25123e-11 Force max component initial, final = 0.0097883 3.8142e-11 Final line search alpha, max atom move = 1 3.8142e-11 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33086 | 0.33086 | 0.33086 | 0.0 | 86.90 Neigh | 0.0021751 | 0.0021751 | 0.0021751 | 0.0 | 0.57 Comm | 0.010985 | 0.010985 | 0.010985 | 0.0 | 2.89 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.10 Other | | 0.03624 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27290 -384.79162 -384.79162 2.5549679 -3.0848058 4.1259459 6.6237637 -384.79162 0 27300 -384.79162 -384.79162 -0.31705664 0.75751264 -0.65057734 -1.0581052 -384.79162 0 27400 -384.79162 -384.79162 -0.02542239 -0.05379504 -0.0075472481 -0.014924881 -384.79162 0 27500 -384.79162 -384.79162 -0.052380691 -0.0048584045 -0.077006509 -0.07527716 -384.79162 0 27600 -384.79162 -384.79162 0.0021976998 -0.0068820957 -0.007255213 0.020730408 -384.79162 0 27700 -384.79162 -384.79162 0.00031375989 0.00028816043 0.00030006373 0.00035305551 -384.79162 0 27800 -384.79162 -384.79162 1.0905438e-07 1.091098e-07 9.7693609e-08 1.2035973e-07 -384.79162 0 27839 -384.79162 -384.79162 -3.9262519e-09 -2.2837057e-09 -3.4538751e-09 -6.0411747e-09 -384.79162 0 Loop time of 0.581097 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 = -384.79161614 -384.791616886 -384.791616886 Force two-norm initial, final = 0.0103689 9.67147e-12 Force max component initial, final = 0.00796765 7.26684e-12 Final line search alpha, max atom move = 1 7.26684e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50808 | 0.50808 | 0.50808 | 0.0 | 87.43 Neigh | 0.001265 | 0.001265 | 0.001265 | 0.0 | 0.22 Comm | 0.016544 | 0.016544 | 0.016544 | 0.0 | 2.85 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.11 Other | | 0.05447 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27839 -384.79102 -384.79102 1.9834017 -2.368195 3.2233961 5.0950039 -384.79102 0 27900 -384.79102 -384.79102 -0.0044198974 -0.22658884 0.099593312 0.11373584 -384.79102 0 28000 -384.79102 -384.79102 0.02034359 -0.037449247 0.033951803 0.064528213 -384.79102 0 28100 -384.79102 -384.79102 0.004000322 -0.060324329 0.03413302 0.038192276 -384.79102 0 28200 -384.79102 -384.79102 -0.013922376 -0.02223316 -0.0095098402 -0.010024128 -384.79102 0 28300 -384.79102 -384.79102 1.894527e-07 -6.4674309e-05 -6.4841245e-05 0.00013008391 -384.79102 0 28391 -384.79102 -384.79102 -1.5552811e-09 -1.3124579e-08 6.9955937e-08 -6.1497202e-08 -384.79102 0 Loop time of 0.588957 on 1 procs for 552 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.791021498 -384.791021984 -384.791021984 Force two-norm initial, final = 0.00802425 2.37602e-10 Force max component initial, final = 0.00612874 8.41495e-11 Final line search alpha, max atom move = 1 8.41495e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51649 | 0.51649 | 0.51649 | 0.0 | 87.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01649 | 0.01649 | 0.01649 | 0.0 | 2.80 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.10 Other | | 0.05528 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28391 -384.79027 -384.79027 2.7691984 -1.1266434 5.3917026 4.0425359 -384.79027 0 28400 -384.79027 -384.79027 0.060173502 -1.3354086 2.2354663 -0.71953713 -384.79027 0 28500 -384.79027 -384.79027 -0.0030736451 0.019785335 -0.025778414 -0.0032278557 -384.79027 0 28600 -384.79027 -384.79027 -8.8839575e-05 -0.0001755168 2.3053475e-05 -0.0001140554 -384.79027 0 28700 -384.79027 -384.79027 -4.5231376e-08 -1.0944584e-06 1.9290906e-06 -9.703263e-07 -384.79027 0 28800 -384.79027 -384.79027 -1.3740408e-07 -1.6223389e-07 -1.2822178e-07 -1.2175658e-07 -384.79027 0 28876 -384.79027 -384.79027 4.0080363e-09 -5.9649934e-10 1.128158e-08 1.3390287e-09 -384.79027 0 Loop time of 0.509859 on 1 procs for 485 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.79026835 -384.790268674 -384.790268674 Force two-norm initial, final = 0.00836431 1.38531e-11 Force max component initial, final = 0.00648566 1.35705e-11 Final line search alpha, max atom move = 1 1.35705e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44753 | 0.44753 | 0.44753 | 0.0 | 87.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014372 | 0.014372 | 0.014372 | 0.0 | 2.82 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.11 Other | | 0.04725 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28876 -384.79003 -384.79003 0.8148774 -0.93443563 1.376182 2.0028858 -384.79003 0 28900 -384.79003 -384.79003 0.11809925 0.28895662 0.060084271 0.0052568698 -384.79003 0 29000 -384.79003 -384.79003 5.9044991e-06 -0.00081220426 7.4736238e-05 0.00075518152 -384.79003 0 29100 -384.79003 -384.79003 2.0184455e-07 4.118914e-05 -1.2892977e-05 -2.7690629e-05 -384.79003 0 29200 -384.79003 -384.79003 -9.5305926e-10 -9.0443601e-08 1.1229204e-08 7.635522e-08 -384.79003 0 29236 -384.79003 -384.79003 -1.0887823e-09 5.2297699e-09 3.084601e-09 -1.1580718e-08 -384.79003 0 Loop time of 0.374951 on 1 procs for 360 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 = -384.790034449 -384.790034613 -384.790034613 Force two-norm initial, final = 0.00332656 1.62903e-11 Force max component initial, final = 0.00240927 1.39304e-11 Final line search alpha, max atom move = 1 1.39304e-11 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32902 | 0.32902 | 0.32902 | 0.0 | 87.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010545 | 0.010545 | 0.010545 | 0.0 | 2.81 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.09 Other | | 0.03495 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29236 -384.79032 -384.79032 -1.1507236 -0.74183153 -2.6655774 -0.044761861 -384.79032 0 29300 -384.79032 -384.79032 0.046211353 -0.080441893 0.1421401 0.076935847 -384.79032 0 29400 -384.79032 -384.79032 0.0062354206 -0.016474771 -0.00025720478 0.035438237 -384.79032 0 29500 -384.79032 -384.79032 0.00032053927 0.00017391583 0.00047442162 0.00031328037 -384.79032 0 29600 -384.79032 -384.79032 2.5880912e-05 0.0010212006 -0.0010999787 0.0001564208 -384.79032 0 29700 -384.79032 -384.79032 2.5261255e-08 4.6929383e-07 -5.5052775e-07 1.5701768e-07 -384.79032 0 29736 -384.79032 -384.79032 1.5145526e-07 8.9704639e-08 1.2498368e-07 2.3967747e-07 -384.79032 0 Loop time of 0.537278 on 1 procs for 500 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 = -384.790323173 -384.790323326 -384.790323326 Force two-norm initial, final = 0.00349727 3.42961e-10 Force max component initial, final = 0.00320643 2.88308e-10 Final line search alpha, max atom move = 1 2.88308e-10 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47039 | 0.47039 | 0.47039 | 0.0 | 87.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015165 | 0.015165 | 0.015165 | 0.0 | 2.82 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.10 Other | | 0.05111 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29736 -384.79011 -384.79011 1.0046028 1.0212237 2.6097963 -0.61721171 -384.79011 0 29800 -384.79011 -384.79011 0.14009576 0.1916921 0.14093875 0.087656428 -384.79011 0 29900 -384.79011 -384.79011 -0.007843421 -0.025410486 -0.030174434 0.032054656 -384.79011 0 30000 -384.79011 -384.79011 9.8563475e-05 -0.0011207107 -0.0012846485 0.0027010496 -384.79011 0 30100 -384.79011 -384.79011 3.8797428e-06 5.7569577e-06 1.1452452e-05 -5.5701816e-06 -384.79011 0 30200 -384.79011 -384.79011 1.9717149e-09 6.6784603e-09 6.2684803e-09 -7.031796e-09 -384.79011 0 30273 -384.79011 -384.79011 7.5927014e-10 1.0310712e-08 -3.9794387e-10 -7.6349574e-09 -384.79011 0 Loop time of 0.562396 on 1 procs for 537 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790113734 -384.790113891 -384.790113891 Force two-norm initial, final = 0.0036169 1.55355e-11 Force max component initial, final = 0.00313932 1.24028e-11 Final line search alpha, max atom move = 1 1.24028e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49376 | 0.49376 | 0.49376 | 0.0 | 87.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015854 | 0.015854 | 0.015854 | 0.0 | 2.82 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.10 Other | | 0.05211 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30273 -384.79043 -384.79043 -0.95736752 1.2133709 -1.4234842 -2.6619892 -384.79043 0 30300 -384.79043 -384.79043 0.15332391 0.53976872 0.16695751 -0.24675451 -384.79043 0 30400 -384.79043 -384.79043 0.075019679 0.036199897 0.055696483 0.13316266 -384.79043 0 30500 -384.79043 -384.79043 0.0013611013 0.0014694377 0.0019952576 0.00061860869 -384.79043 0 30600 -384.79043 -384.79043 0.00028963053 0.00067084585 0.00090656205 -0.00070851631 -384.79043 0 30700 -384.79043 -384.79043 -8.1437534e-08 8.0598301e-09 1.0210356e-08 -2.6258279e-07 -384.79043 0 30758 -384.79043 -384.79043 -5.1649632e-08 -3.9695536e-08 -7.9855999e-08 -3.539736e-08 -384.79043 0 Loop time of 0.511167 on 1 procs for 485 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790426048 -384.790426244 -384.790426244 Force two-norm initial, final = 0.00409555 1.15539e-10 Force max component initial, final = 0.00320211 9.60589e-11 Final line search alpha, max atom move = 1 9.60589e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44868 | 0.44868 | 0.44868 | 0.0 | 87.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014423 | 0.014423 | 0.014423 | 0.0 | 2.82 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.10 Other | | 0.04748 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30758 -384.79126 -384.79126 -2.9113725 1.4054268 -5.4409624 -4.6985819 -384.79126 0 30800 -384.79126 -384.79126 -0.0032595925 -0.25830912 -0.023581763 0.27211211 -384.79126 0 30850 -384.79126 -384.79126 0.027382204 0.018303714 0.055789492 0.0080534068 -384.79126 0 Loop time of 0.0897422 on 1 procs for 92 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.791258236 -384.791258619 -384.791258619 Force two-norm initial, final = 0.0089685 9.19873e-05 Force max component initial, final = 0.00654493 6.71093e-05 Final line search alpha, max atom move = 1 6.71093e-05 Iterations, force evaluations = 92 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078537 | 0.078537 | 0.078537 | 0.0 | 87.51 Neigh | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.87 Comm | 0.002564 | 0.002564 | 0.002564 | 0.0 | 2.86 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.08 Other | | 0.007769 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30850 -384.79193 -384.79193 -2.0980298 2.6609419 -3.2164368 -5.7385946 -384.79193 0 30900 -384.79193 -384.79193 0.056938405 -0.046737135 3.8650058e-05 0.2175137 -384.79193 0 31000 -384.79193 -384.79193 0.21021302 0.27564254 0.23176022 0.12323631 -384.79193 0 31100 -384.79193 -384.79193 0.14616252 0.19550993 0.12538934 0.11758829 -384.79193 0 31200 -384.79193 -384.79193 0.0055204847 -0.018527786 0.027778172 0.0073110677 -384.79193 0 31300 -384.79193 -384.79193 -3.9980422e-06 -1.4527548e-05 6.8736362e-06 -4.3402146e-06 -384.79193 0 31400 -384.79193 -384.79193 -3.4661747e-08 -3.3240601e-08 -3.2774726e-08 -3.7969915e-08 -384.79193 0 31433 -384.79193 -384.79193 1.4233142e-09 2.1935823e-09 4.7798898e-09 -2.7035296e-09 -384.79193 0 Loop time of 0.615256 on 1 procs for 583 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.791930938 -384.791931497 -384.791931497 Force two-norm initial, final = 0.00877127 8.70792e-12 Force max component initial, final = 0.00690293 5.7497e-12 Final line search alpha, max atom move = 1 5.7497e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53845 | 0.53845 | 0.53845 | 0.0 | 87.52 Neigh | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.18 Comm | 0.017273 | 0.017273 | 0.017273 | 0.0 | 2.81 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.10 Other | | 0.05767 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 31433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31433 -384.79278 -384.79278 -2.6927971 3.3571317 -4.1675922 -7.2679308 -384.79278 0 31500 -384.79278 -384.79278 0.28196308 0.19164092 0.41895464 0.23529367 -384.79278 0 31600 -384.79278 -384.79278 -0.0016422993 0.0016626869 0.0011362826 -0.0077258673 -384.79278 0 31700 -384.79278 -384.79278 4.4364117e-05 0.0032942089 0.0019272963 -0.0050884129 -384.79278 0 31800 -384.79278 -384.79278 -8.2311682e-05 -0.00013414882 -3.9379106e-05 -7.3407121e-05 -384.79278 0 31895 -384.79278 -384.79278 1.0772692e-06 1.434263e-06 6.6848043e-07 1.1290641e-06 -384.79278 0 Loop time of 0.486215 on 1 procs for 462 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 = -384.792779764 -384.792780606 -384.792780606 Force two-norm initial, final = 0.0111389 2.48364e-09 Force max component initial, final = 0.00874253 1.72524e-09 Final line search alpha, max atom move = 1 1.72524e-09 Iterations, force evaluations = 462 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42544 | 0.42544 | 0.42544 | 0.0 | 87.50 Neigh | 0.0015948 | 0.0015948 | 0.0015948 | 0.0 | 0.33 Comm | 0.01396 | 0.01396 | 0.01396 | 0.0 | 2.87 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.10 Other | | 0.04467 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 31895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31895 -384.7938 -384.7938 -3.2552463 4.0706667 -5.06243 -8.7739756 -384.7938 0 31900 -384.7938 -384.7938 2.6548617 1.2465188 12.096467 -5.3784006 -384.7938 0 32000 -384.7938 -384.7938 -0.06524761 -0.047066245 -0.041440724 -0.10723586 -384.7938 0 32100 -384.7938 -384.7938 -0.0032340444 -0.0043544397 -0.0033658532 -0.0019818403 -384.7938 0 32200 -384.7938 -384.7938 -0.0005072809 -0.0018375883 -0.00063651408 0.00095225964 -384.7938 0 32300 -384.7938 -384.7938 -2.0949415e-05 -3.3098779e-05 -1.3035249e-05 -1.6714216e-05 -384.7938 0 32337 -384.7938 -384.7938 2.3474597e-08 1.1984813e-08 1.90913e-08 3.934768e-08 -384.7938 0 Loop time of 0.436595 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 = -384.79380316 -384.793804346 -384.793804346 Force two-norm initial, final = 0.0134607 5.57685e-11 Force max component initial, final = 0.0105541 4.7331e-11 Final line search alpha, max atom move = 1 4.7331e-11 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38268 | 0.38268 | 0.38268 | 0.0 | 87.65 Neigh | 0.0021739 | 0.0021739 | 0.0021739 | 0.0 | 0.50 Comm | 0.01226 | 0.01226 | 0.01226 | 0.0 | 2.81 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.10 Other | | 0.03893 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 32337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32337 -384.795 -384.795 -3.8104055 4.7835982 -5.9538357 -10.260979 -384.795 0 32400 -384.795 -384.795 0.2700286 0.2900648 0.44555571 0.0744653 -384.795 0 32500 -384.795 -384.795 0.042886546 0.11262825 -0.10647462 0.122506 -384.795 0 32600 -384.795 -384.795 0.017886882 0.024888223 0.042375272 -0.01360285 -384.795 0 32630 -384.795 -384.795 0.013736552 -0.0075926668 0.042048778 0.0067535451 -384.795 0 Loop time of 0.314864 on 1 procs for 293 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 = -384.794999163 -384.795000754 -384.795000754 Force two-norm initial, final = 0.0157629 5.55368e-05 Force max component initial, final = 0.0123427 5.05796e-05 Final line search alpha, max atom move = 1 5.05796e-05 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27455 | 0.27455 | 0.27455 | 0.0 | 87.20 Neigh | 0.0023856 | 0.0023856 | 0.0023856 | 0.0 | 0.76 Comm | 0.0088406 | 0.0088406 | 0.0088406 | 0.0 | 2.81 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.02 Modify | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.09 Other | | 0.02874 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 32630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32630 -384.79637 -384.79637 -4.3432248 5.4881811 -6.7991056 -11.71875 -384.79637 0 32700 -384.79637 -384.79637 -0.28301847 0.68642079 -0.42948651 -1.1059897 -384.79637 0 32800 -384.79637 -384.79637 -0.03294107 0.020014233 -0.15846873 0.039631286 -384.79637 0 32900 -384.79637 -384.79637 -0.014297341 -0.0056144714 0.031890596 -0.069168147 -384.79637 0 33000 -384.79637 -384.79637 -0.021069352 -0.017923815 -0.018956852 -0.026327388 -384.79637 0 33100 -384.79637 -384.79637 -4.3464835e-07 1.8222361e-06 1.3469002e-06 -4.4730814e-06 -384.79637 0 33165 -384.79637 -384.79637 -1.3147675e-07 -1.102284e-07 -1.4199507e-07 -1.4220678e-07 -384.79637 0 Loop time of 0.569329 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 = -384.796365437 -384.796367496 -384.796367496 Force two-norm initial, final = 0.0180084 2.76232e-10 Force max component initial, final = 0.0140962 1.71058e-10 Final line search alpha, max atom move = 1 1.71058e-10 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49786 | 0.49786 | 0.49786 | 0.0 | 87.45 Neigh | 0.0018923 | 0.0018923 | 0.0018923 | 0.0 | 0.33 Comm | 0.016015 | 0.016015 | 0.016015 | 0.0 | 2.81 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.10 Other | | 0.05287 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 33165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33165 -384.7979 -384.7979 -4.8936164 6.207245 -7.7238768 -13.164218 -384.7979 0 33200 -384.7979 -384.7979 1.4481458 0.0063263378 1.3725089 2.9656022 -384.7979 0 33300 -384.7979 -384.7979 0.18915356 0.059438456 0.51278365 -0.0047614215 -384.7979 0 33400 -384.7979 -384.7979 0.011944176 -0.045808725 0.011119698 0.070521556 -384.7979 0 33500 -384.7979 -384.7979 0.018568989 0.042538895 -0.023147169 0.03631524 -384.7979 0 33600 -384.7979 -384.7979 2.792477e-05 -0.00024314819 0.00026888298 5.8039521e-05 -384.7979 0 33700 -384.7979 -384.7979 2.3662835e-05 2.7382532e-05 2.0374456e-05 2.3231519e-05 -384.7979 0 33800 -384.7979 -384.7979 4.8132098e-07 5.4114154e-07 6.2591176e-07 2.7690962e-07 -384.7979 0 33868 -384.7979 -384.7979 -1.071023e-07 2.2640494e-07 -1.590017e-07 -3.8871013e-07 -384.7979 0 Loop time of 0.732943 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 = -384.797899296 -384.797901863 -384.797901863 Force two-norm initial, final = 0.0202912 5.76939e-10 Force max component initial, final = 0.0158348 4.6757e-10 Final line search alpha, max atom move = 1 4.6757e-10 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64168 | 0.64168 | 0.64168 | 0.0 | 87.55 Neigh | 0.002234 | 0.002234 | 0.002234 | 0.0 | 0.30 Comm | 0.020559 | 0.020559 | 0.020559 | 0.0 | 2.80 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.10 Other | | 0.06758 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4273 ave 4273 max 4273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 33868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33868 -384.7996 -384.7996 -5.4190057 6.9177135 -8.6012247 -14.573506 -384.7996 0 33900 -384.7996 -384.7996 0.89733966 0.0099064921 1.2216697 1.4604428 -384.7996 0 34000 -384.7996 -384.7996 -0.039640846 -0.28686215 -0.41375081 0.58169042 -384.7996 0 34100 -384.7996 -384.7996 0.021455557 0.10644411 -0.071938491 0.029861049 -384.7996 0 34200 -384.7996 -384.7996 -0.0047161622 0.0075384731 0.062152519 -0.083839479 -384.7996 0 34300 -384.7996 -384.7996 2.7163503e-05 0.0003268492 -0.00023417432 -1.1184362e-05 -384.7996 0 34331 -384.7996 -384.7996 -0.00027579431 0.00052365489 -0.0018741335 0.00052309572 -384.7996 0 Loop time of 0.470224 on 1 procs for 463 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 = -384.799597625 -384.799600756 -384.799600756 Force two-norm initial, final = 0.022509 2.46466e-06 Force max component initial, final = 0.0175299 2.25432e-06 Final line search alpha, max atom move = 1 2.25432e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41203 | 0.41203 | 0.41203 | 0.0 | 87.62 Neigh | 0.0019939 | 0.0019939 | 0.0019939 | 0.0 | 0.42 Comm | 0.013314 | 0.013314 | 0.013314 | 0.0 | 2.83 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.09 Other | | 0.04237 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4273 ave 4273 max 4273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 34331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34331 -384.80146 -384.80146 -5.932016 7.6276475 -9.4744288 -15.949267 -384.80146 0 34400 -384.80146 -384.80146 0.088136025 -0.97913166 0.83758002 0.40595971 -384.80146 0 34500 -384.80146 -384.80146 0.11688885 0.33378381 -0.089244574 0.10612732 -384.80146 0 34600 -384.80146 -384.80146 0.049716592 -0.028960083 0.071956826 0.10615303 -384.80146 0 34700 -384.80146 -384.80146 0.010938682 0.0074664286 0.016270142 0.0090794756 -384.80146 0 34800 -384.80146 -384.80146 0.0010826616 0.0011754131 0.00115646 0.00091611183 -384.80146 0 34869 -384.80146 -384.80146 -2.8962033e-05 -0.00033483531 -1.2154656e-05 0.00026010387 -384.80146 0 Loop time of 0.539283 on 1 procs for 538 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 = -384.80145694 -384.801460678 -384.801460678 Force two-norm initial, final = 0.0246913 5.13628e-07 Force max component initial, final = 0.0191846 4.02747e-07 Final line search alpha, max atom move = 1 4.02747e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47426 | 0.47426 | 0.47426 | 0.0 | 87.94 Neigh | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.15 Comm | 0.015006 | 0.015006 | 0.015006 | 0.0 | 2.78 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.09 Other | | 0.04862 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34869 -384.80347 -384.80347 -6.4304927 8.3348845 -10.337153 -17.28921 -384.80347 0 34900 -384.80348 -384.80348 -0.034883565 -0.73347787 -2.1409054 2.7697326 -384.80348 0 35000 -384.80348 -384.80348 0.087648749 0.10572022 -0.015729758 0.17295578 -384.80348 0 35100 -384.80348 -384.80348 -0.029728843 -0.08671401 0.019802162 -0.022274681 -384.80348 0 35177 -384.80348 -384.80348 -0.017732566 -0.0013439714 -0.022359393 -0.029494335 -384.80348 0 Loop time of 0.331522 on 1 procs for 308 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 = -384.803473338 -384.803477722 -384.803477722 Force two-norm initial, final = 0.0268311 4.63997e-05 Force max component initial, final = 0.0207961 3.54773e-05 Final line search alpha, max atom move = 1 3.54773e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28988 | 0.28988 | 0.28988 | 0.0 | 87.44 Neigh | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.23 Comm | 0.0094512 | 0.0094512 | 0.0094512 | 0.0 | 2.85 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.03 Modify | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.10 Other | | 0.031 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35177 -384.80564 -384.80564 -6.9315041 9.0405324 -11.216655 -18.61839 -384.80564 0 35200 -384.80565 -384.80565 -0.15059263 -0.21631633 0.25817125 -0.49363279 -384.80565 0 35300 -384.80565 -384.80565 -0.074078095 -0.087581514 -0.16571371 0.031060937 -384.80565 0 35400 -384.80565 -384.80565 -0.12286162 0.12851427 -0.27445635 -0.22264279 -384.80565 0 35500 -384.80565 -384.80565 -0.033326198 -0.023050691 -0.0081153272 -0.068812575 -384.80565 0 35600 -384.80565 -384.80565 -0.025576332 -0.058785237 -0.010928786 -0.0070149747 -384.80565 0 35700 -384.80565 -384.80565 -0.00059967897 -8.222298e-05 -0.00027233143 -0.0014444825 -384.80565 0 35800 -384.80565 -384.80565 -5.5346595e-07 2.5443882e-06 2.1492807e-06 -6.3540668e-06 -384.80565 0 35898 -384.80565 -384.80565 5.7350529e-07 1.0627199e-06 -2.8645951e-07 9.4425548e-07 -384.80565 0 Loop time of 0.771934 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.805642506 -384.805647557 -384.805647557 Force two-norm initial, final = 0.0289668 2.06232e-09 Force max component initial, final = 0.0223947 1.27823e-09 Final line search alpha, max atom move = 1 1.27823e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67536 | 0.67536 | 0.67536 | 0.0 | 87.49 Neigh | 0.0015428 | 0.0015428 | 0.0015428 | 0.0 | 0.20 Comm | 0.021612 | 0.021612 | 0.021612 | 0.0 | 2.80 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.10 Other | | 0.07252 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 35898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35898 -384.80796 -384.80796 -7.3801264 9.7466445 -12.043033 -19.84399 -384.80796 0 35900 -384.80796 -384.80796 -2.2759917 -2.9457444 -3.7844838 -0.097747042 -384.80796 0 36000 -384.80797 -384.80797 0.28061673 0.41636392 0.94497404 -0.51948775 -384.80797 0 36100 -384.80797 -384.80797 0.0016524283 -0.023312987 -0.023483071 0.051753342 -384.80797 0 36200 -384.80797 -384.80797 -0.0057934241 0.056384072 -0.0070287683 -0.066735576 -384.80797 0 36300 -384.80797 -384.80797 0.00072495199 -0.0035329823 0.0057483684 -4.0530172e-05 -384.80797 0 36400 -384.80797 -384.80797 7.7745992e-06 9.1794066e-06 5.2660568e-06 8.8783343e-06 -384.80797 0 36471 -384.80797 -384.80797 -4.6180808e-09 -4.7387378e-09 -9.4101805e-09 2.9467599e-10 -384.80797 0 Loop time of 0.628801 on 1 procs for 573 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.807959644 -384.807965414 -384.807965414 Force two-norm initial, final = 0.0309754 1.90342e-11 Force max component initial, final = 0.0238687 1.13187e-11 Final line search alpha, max atom move = 1 1.13187e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5494 | 0.5494 | 0.5494 | 0.0 | 87.37 Neigh | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.18 Comm | 0.017742 | 0.017742 | 0.017742 | 0.0 | 2.82 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.03 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.09 Other | | 0.05978 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274 ave 4274 max 4274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36471 -384.81042 -384.81042 -7.8266584 10.449794 -12.880852 -21.048918 -384.81042 0 36500 -384.81043 -384.81043 0.72877327 -0.53076466 2.1903181 0.52676634 -384.81043 0 36600 -384.81043 -384.81043 0.42609998 0.68207744 0.83970725 -0.24348475 -384.81043 0 36700 -384.81043 -384.81043 0.1068889 0.20369146 -0.029479164 0.1464544 -384.81043 0 36800 -384.81043 -384.81043 0.082427495 -0.041864444 0.090885252 0.19826168 -384.81043 0 36900 -384.81043 -384.81043 -0.020115547 -0.014007854 -0.027877244 -0.018461543 -384.81043 0 37000 -384.81043 -384.81043 5.2166875e-05 5.1710388e-05 6.5132066e-05 3.9658172e-05 -384.81043 0 37100 -384.81043 -384.81043 -3.3111748e-08 1.0696675e-07 -3.1110996e-07 1.0480796e-07 -384.81043 0 37103 -384.81043 -384.81043 1.0078407e-07 -3.7432568e-06 3.088356e-07 3.7367734e-06 -384.81043 0 Loop time of 0.696199 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.810419577 -384.810426073 -384.810426073 Force two-norm initial, final = 0.0329669 6.396e-09 Force max component initial, final = 0.0253177 4.50226e-09 Final line search alpha, max atom move = 1 4.50226e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60775 | 0.60775 | 0.60775 | 0.0 | 87.29 Neigh | 0.0021932 | 0.0021932 | 0.0021932 | 0.0 | 0.32 Comm | 0.019719 | 0.019719 | 0.019719 | 0.0 | 2.83 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.10 Other | | 0.06568 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274 ave 4274 max 4274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 37103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37103 -384.81234 -384.81234 -5.5214188 11.77804 -10.290507 -18.05179 -384.81234 0 37200 -384.81235 -384.81235 0.01820919 0.47166817 -0.34320735 -0.073833248 -384.81235 0 37300 -384.81235 -384.81235 -0.00094790598 0.0015019499 -0.013005377 0.0086597091 -384.81235 0 37390 -384.81235 -384.81235 0.00010059991 0.00029542957 -0.00084382422 0.00085019438 -384.81235 0 Loop time of 0.305011 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 = -384.812339391 -384.812345298 -384.812345298 Force two-norm initial, final = 0.0295439 1.63285e-06 Force max component initial, final = 0.0217125 1.02262e-06 Final line search alpha, max atom move = 1 1.02262e-06 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26434 | 0.26434 | 0.26434 | 0.0 | 86.66 Neigh | 0.0037601 | 0.0037601 | 0.0037601 | 0.0 | 1.23 Comm | 0.0086648 | 0.0086648 | 0.0086648 | 0.0 | 2.84 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.10 Other | | 0.02791 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 37390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37390 -384.81507 -384.81507 -8.6869419 11.844931 -14.563736 -23.342022 -384.81507 0 37400 -384.81508 -384.81508 -0.39063472 0.65738128 -0.72858649 -1.100699 -384.81508 0 37500 -384.81508 -384.81508 -0.19828436 -0.1746104 0.028940228 -0.44918291 -384.81508 0 37600 -384.81508 -384.81508 -0.10937366 -0.028367114 -0.28334929 -0.016404574 -384.81508 0 37700 -384.81508 -384.81508 -0.02742798 -0.054347005 -0.0013463032 -0.026590633 -384.81508 0 37800 -384.81508 -384.81508 -0.00060218465 -0.00062188966 -0.00059957882 -0.00058508548 -384.81508 0 37900 -384.81508 -384.81508 -9.4231665e-10 -1.2791558e-07 1.4044297e-07 -1.5354334e-08 -384.81508 0 37931 -384.81508 -384.81508 -1.038058e-08 -1.703288e-08 -6.70308e-09 -7.4057803e-09 -384.81508 0 Loop time of 0.55851 on 1 procs for 541 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.815071973 -384.815079964 -384.815079964 Force two-norm initial, final = 0.0368333 2.45629e-11 Force max component initial, final = 0.0280753 2.04861e-11 Final line search alpha, max atom move = 1 2.04861e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48861 | 0.48861 | 0.48861 | 0.0 | 87.49 Neigh | 0.0024619 | 0.0024619 | 0.0024619 | 0.0 | 0.44 Comm | 0.015747 | 0.015747 | 0.015747 | 0.0 | 2.82 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.10 Other | | 0.05102 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37931 -384.81793 -384.81793 -9.0707636 12.538399 -15.369306 -24.381384 -384.81793 0 38000 -384.81794 -384.81794 0.77589868 0.32910011 1.7544786 0.24411732 -384.81794 0 38100 -384.81794 -384.81794 0.29023194 0.11036303 0.011140241 0.74919254 -384.81794 0 38200 -384.81794 -384.81794 0.035486852 0.083036074 -0.015276253 0.038700736 -384.81794 0 38300 -384.81794 -384.81794 -0.001576518 -0.039277927 -0.0092375329 0.043785906 -384.81794 0 38391 -384.81794 -384.81794 4.5666376e-06 -7.5535443e-07 7.4945232e-07 1.3705815e-05 -384.81794 0 Loop time of 0.497667 on 1 procs for 460 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.817930114 -384.817938847 -384.817938847 Force two-norm initial, final = 0.0386413 1.25461e-07 Force max component initial, final = 0.0293251 2.91703e-08 Final line search alpha, max atom move = 1 2.91703e-08 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43316 | 0.43316 | 0.43316 | 0.0 | 87.04 Neigh | 0.0032771 | 0.0032771 | 0.0032771 | 0.0 | 0.66 Comm | 0.014279 | 0.014279 | 0.014279 | 0.0 | 2.87 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.10 Other | | 0.04636 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38391 -384.82091 -384.82091 -9.4299745 13.228393 -16.162792 -25.355524 -384.82091 0 38400 -384.82091 -384.82091 0.58073112 -1.3795376 2.5475241 0.57420688 -384.82091 0 38500 -384.82091 -384.82091 -0.059091881 -0.15252346 -0.10090079 0.076148602 -384.82091 0 38600 -384.82091 -384.82091 -0.30591893 -0.30181942 -0.30431914 -0.31161823 -384.82091 0 38700 -384.82091 -384.82091 -0.10063217 -0.1136761 -0.1602323 -0.027988108 -384.82091 0 38800 -384.82091 -384.82091 0.00011197694 -0.043073139 0.033256362 0.010152707 -384.82091 0 38900 -384.82091 -384.82091 -0.00013970615 -0.00014312925 -0.00014622578 -0.00012976343 -384.82091 0 39000 -384.82091 -384.82091 1.9724107e-07 2.2555103e-06 4.2073034e-07 -2.0845175e-06 -384.82091 0 39100 -384.82091 -384.82091 2.6281461e-09 -2.350684e-08 2.2302642e-08 9.0886362e-09 -384.82091 0 39174 -384.82091 -384.82091 -1.024562e-08 -3.5341018e-09 -4.1441951e-09 -2.3058562e-08 -384.82091 0 Loop time of 0.825646 on 1 procs for 783 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.820905299 -384.820914762 -384.820914762 Force two-norm initial, final = 0.0403783 2.88568e-11 Force max component initial, final = 0.0304964 2.77341e-11 Final line search alpha, max atom move = 1 2.77341e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72129 | 0.72129 | 0.72129 | 0.0 | 87.36 Neigh | 0.0027819 | 0.0027819 | 0.0027819 | 0.0 | 0.34 Comm | 0.02324 | 0.02324 | 0.02324 | 0.0 | 2.81 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.10 Other | | 0.07733 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39174 -384.82399 -384.82399 -9.7630754 13.914049 -16.942264 -26.261011 -384.82399 0 39200 -384.824 -384.824 0.82231638 0.20632402 1.6921405 0.56848468 -384.824 0 39300 -384.824 -384.824 0.065016514 0.027653464 0.16813358 -0.00073749615 -384.824 0 39400 -384.824 -384.824 -0.041691817 0.02034451 -0.10201652 -0.043403441 -384.824 0 39500 -384.824 -384.824 -0.031317871 0.0071363536 -0.082197479 -0.018892487 -384.824 0 39574 -384.824 -384.824 -0.00029217631 0.0010998452 -0.00031471575 -0.0016616584 -384.824 0 Loop time of 0.43373 on 1 procs for 400 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 = -384.823989821 -384.823999995 -384.823999995 Force two-norm initial, final = 0.04204 3.62027e-06 Force max component initial, final = 0.031585 1.99856e-06 Final line search alpha, max atom move = 1 1.99856e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37872 | 0.37872 | 0.37872 | 0.0 | 87.32 Neigh | 0.0016034 | 0.0016034 | 0.0016034 | 0.0 | 0.37 Comm | 0.012356 | 0.012356 | 0.012356 | 0.0 | 2.85 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.10 Other | | 0.04054 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 39574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39574 -384.82718 -384.82718 -10.068706 14.595854 -17.706902 -27.095071 -384.82718 0 39600 -384.82719 -384.82719 3.8670693 1.7346036 5.4407739 4.4258305 -384.82719 0 39700 -384.82719 -384.82719 0.28951866 0.56176672 0.57161004 -0.26482079 -384.82719 0 39800 -384.82719 -384.82719 0.07420424 0.028716146 0.030333157 0.16356342 -384.82719 0 39900 -384.82719 -384.82719 0.034258461 0.024055775 0.012664522 0.066055087 -384.82719 0 40000 -384.82719 -384.82719 -0.00016694581 0.00048783412 0.004617056 -0.0056057276 -384.82719 0 40100 -384.82719 -384.82719 -3.0991123e-07 -1.3591933e-06 -1.47623e-06 1.9056896e-06 -384.82719 0 40200 -384.82719 -384.82719 -1.475998e-07 -1.9788038e-07 -1.4248224e-07 -1.0243678e-07 -384.82719 0 40214 -384.82719 -384.82719 -7.5934595e-09 6.811311e-09 -3.7144427e-08 7.5527371e-09 -384.82719 0 Loop time of 0.653482 on 1 procs for 640 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 = -384.827175429 -384.82718628 -384.82718628 Force two-norm initial, final = 0.0436235 5.62843e-11 Force max component initial, final = 0.0325877 4.46744e-11 Final line search alpha, max atom move = 1 4.46744e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57022 | 0.57022 | 0.57022 | 0.0 | 87.26 Neigh | 0.0042887 | 0.0042887 | 0.0042887 | 0.0 | 0.66 Comm | 0.018601 | 0.018601 | 0.018601 | 0.0 | 2.85 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.10 Other | | 0.05959 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40214 -384.83045 -384.83045 -10.34429 15.26975 -18.454484 -27.848137 -384.83045 0 40300 -384.83046 -384.83046 0.020834736 0.030760944 0.024769895 0.0069733688 -384.83046 0 40400 -384.83046 -384.83046 0.0068721213 -0.031629937 0.0031954716 0.04905083 -384.83046 0 40500 -384.83046 -384.83046 -0.0005294255 -0.00075160027 -0.00063808828 -0.00019858795 -384.83046 0 40600 -384.83046 -384.83046 6.7192119e-05 0.00010263304 3.0620731e-05 6.8322583e-05 -384.83046 0 40644 -384.83046 -384.83046 -2.5843937e-09 1.011493e-09 -6.1664506e-10 -8.148029e-09 -384.83046 0 Loop time of 0.475275 on 1 procs for 430 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.830453289 -384.830464791 -384.830464791 Force two-norm initial, final = 0.0451182 1.25056e-11 Force max component initial, final = 0.033493 9.79979e-12 Final line search alpha, max atom move = 1 9.79979e-12 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41062 | 0.41062 | 0.41062 | 0.0 | 86.40 Neigh | 0.0060589 | 0.0060589 | 0.0060589 | 0.0 | 1.27 Comm | 0.013688 | 0.013688 | 0.013688 | 0.0 | 2.88 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.10 Other | | 0.04435 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 40644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40644 -384.83381 -384.83381 -10.587201 15.938816 -19.18244 -28.517981 -384.83381 0 40700 -384.83383 -384.83383 1.600075 2.7742405 0.28615771 1.7398268 -384.83383 0 40800 -384.83383 -384.83383 -0.21753267 0.16651433 -0.56384351 -0.25526885 -384.83383 0 40900 -384.83383 -384.83383 0.036259096 -0.022927514 0.041934781 0.089770021 -384.83383 0 40973 -384.83383 -384.83383 -0.0069953935 -0.0039146111 -0.023958205 0.006886636 -384.83383 0 Loop time of 0.357215 on 1 procs for 329 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.833814018 -384.833826119 -384.833826119 Force two-norm initial, final = 0.0465218 3.9275e-05 Force max component initial, final = 0.0342981 2.88143e-05 Final line search alpha, max atom move = 1 2.88143e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30784 | 0.30784 | 0.30784 | 0.0 | 86.18 Neigh | 0.0051315 | 0.0051315 | 0.0051315 | 0.0 | 1.44 Comm | 0.010374 | 0.010374 | 0.010374 | 0.0 | 2.90 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.10 Other | | 0.03344 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 40973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40973 -384.83691 -384.83691 -9.4617535 15.30071 -18.238302 -25.447669 -384.83691 0 41000 -384.83693 -384.83693 4.6475073 2.8205023 4.6527134 6.4693062 -384.83693 0 41100 -384.83693 -384.83693 -0.4116206 -0.92397669 -0.62674691 0.3158618 -384.83693 0 41200 -384.83693 -384.83693 -0.30372848 -0.33198817 -0.21917452 -0.36002274 -384.83693 0 41300 -384.83693 -384.83693 -0.059460725 -0.015389215 -0.092242869 -0.070750092 -384.83693 0 41400 -384.83693 -384.83693 -4.8756147e-05 0.00016280309 0.00014148439 -0.00045055592 -384.83693 0 41500 -384.83693 -384.83693 -7.175946e-08 -4.0126965e-07 -2.9707137e-07 4.8306265e-07 -384.83693 0 41600 -384.83693 -384.83693 -2.2006379e-09 -5.7615703e-10 -4.5975844e-09 -1.4281723e-09 -384.83693 0 41630 -384.83693 -384.83693 4.6377982e-09 2.0885475e-09 5.1165561e-09 6.708291e-09 -384.83693 0 Loop time of 0.621154 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 = -384.836914772 -384.836926272 -384.836926272 Force two-norm initial, final = 0.0429604 1.06633e-11 Force max component initial, final = 0.0306051 8.06795e-12 Final line search alpha, max atom move = 1 8.06795e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54372 | 0.54372 | 0.54372 | 0.0 | 87.53 Neigh | 0.0045562 | 0.0045562 | 0.0045562 | 0.0 | 0.73 Comm | 0.017424 | 0.017424 | 0.017424 | 0.0 | 2.81 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.10 Other | | 0.05473 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41630 -384.84042 -384.84042 -11.035853 17.21337 -20.667603 -29.653325 -384.84042 0 41700 -384.84044 -384.84044 0.50539945 1.7481941 0.014956118 -0.2469519 -384.84044 0 41800 -384.84044 -384.84044 -0.2154032 -0.23722837 -0.262866 -0.14611523 -384.84044 0 41900 -384.84044 -384.84044 0.031205809 0.047235916 -0.016679964 0.063061474 -384.84044 0 42000 -384.84044 -384.84044 0.00076696045 0.0042115944 0.0032776433 -0.0051883564 -384.84044 0 42100 -384.84044 -384.84044 2.1013133e-09 1.4355378e-07 1.6487217e-07 -3.02122e-07 -384.84044 0 42200 -384.84044 -384.84044 -2.5920695e-08 -1.4808923e-08 -5.0394729e-08 -1.2558433e-08 -384.84044 0 42300 -384.84044 -384.84044 -1.3901909e-09 -5.273271e-10 -1.6517633e-09 -1.9914822e-09 -384.84044 0 42332 -384.84044 -384.84044 -3.1562618e-09 -2.653727e-09 -3.4945218e-09 -3.3205366e-09 -384.84044 0 Loop time of 0.706175 on 1 procs for 702 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.840424589 -384.840437748 -384.840437748 Force two-norm initial, final = 0.049129 7.04603e-12 Force max component initial, final = 0.0356626 4.20271e-12 Final line search alpha, max atom move = 1 4.20271e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61851 | 0.61851 | 0.61851 | 0.0 | 87.59 Neigh | 0.0023265 | 0.0023265 | 0.0023265 | 0.0 | 0.33 Comm | 0.019981 | 0.019981 | 0.019981 | 0.0 | 2.83 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.10 Other | | 0.06453 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 42332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42332 -384.84399 -384.84399 -11.177795 17.856485 -21.337944 -30.051925 -384.84399 0 42400 -384.844 -384.844 -0.14920706 0.25044416 0.26974235 -0.9678077 -384.844 0 42500 -384.844 -384.844 -0.0080205003 0.067967406 0.0151624 -0.10719131 -384.844 0 42580 -384.844 -384.844 0.0053432395 0.007846256 0.01519622 -0.0070127572 -384.844 0 Loop time of 0.247464 on 1 procs for 248 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.843986864 -384.844000435 -384.844000435 Force two-norm initial, final = 0.0502407 2.29848e-05 Force max component initial, final = 0.0361414 1.82756e-05 Final line search alpha, max atom move = 1 1.82756e-05 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21526 | 0.21526 | 0.21526 | 0.0 | 86.99 Neigh | 0.00248 | 0.00248 | 0.00248 | 0.0 | 1.00 Comm | 0.0070457 | 0.0070457 | 0.0070457 | 0.0 | 2.85 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.09 Other | | 0.0224 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 42580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42580 -384.84759 -384.84759 -11.276436 18.497183 -21.969815 -30.356678 -384.84759 0 42600 -384.8476 -384.8476 0.0061718942 -3.3025727 0.59079317 2.7302952 -384.8476 0 42700 -384.8476 -384.8476 -0.00050071781 -0.0056273203 0.0036864263 0.00043874056 -384.8476 0 42800 -384.8476 -384.8476 0.00025595978 0.00042760972 9.4889048e-05 0.00024538058 -384.8476 0 42900 -384.8476 -384.8476 -2.0507232e-05 -2.6049973e-05 -3.9161193e-06 -3.1555604e-05 -384.8476 0 43000 -384.8476 -384.8476 1.0341393e-07 1.3676607e-07 6.7809509e-08 1.0566622e-07 -384.8476 0 43061 -384.8476 -384.8476 -1.9445122e-08 -2.8626547e-08 -2.1905901e-08 -7.8029175e-09 -384.8476 0 Loop time of 0.500665 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 = -384.847588593 -384.847602507 -384.847602507 Force two-norm initial, final = 0.0512454 4.46085e-11 Force max component initial, final = 0.0365074 3.44247e-11 Final line search alpha, max atom move = 1 3.44247e-11 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43634 | 0.43634 | 0.43634 | 0.0 | 87.15 Neigh | 0.0031202 | 0.0031202 | 0.0031202 | 0.0 | 0.62 Comm | 0.014368 | 0.014368 | 0.014368 | 0.0 | 2.87 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.10 Other | | 0.04623 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 43061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43061 -384.85157 -384.85157 -12.750513 17.153558 -24.370352 -31.034744 -384.85157 0 43100 -384.85158 -384.85158 0.67930306 0.36292899 1.0193589 0.65562131 -384.85158 0 43200 -384.85158 -384.85158 -0.0094425107 -0.012754269 -0.014289432 -0.001283831 -384.85158 0 43270 -384.85158 -384.85158 -0.014903319 -0.010585208 -0.021020503 -0.013104245 -384.85158 0 Loop time of 0.206438 on 1 procs for 209 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 = -384.851565896 -384.851580493 -384.851580493 Force two-norm initial, final = 0.0527565 3.2861e-05 Force max component initial, final = 0.0373222 2.52794e-05 Final line search alpha, max atom move = 1 2.52794e-05 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17647 | 0.17647 | 0.17647 | 0.0 | 85.48 Neigh | 0.0058563 | 0.0058563 | 0.0058563 | 0.0 | 2.84 Comm | 0.0059724 | 0.0059724 | 0.0059724 | 0.0 | 2.89 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.09 Other | | 0.01792 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 43270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43270 -384.85522 -384.85522 -11.418324 19.674012 -23.275296 -30.653688 -384.85522 0 43300 -384.85523 -384.85523 1.1057068 1.7226304 -0.20379025 1.7982803 -384.85523 0 43400 -384.85523 -384.85523 0.31699454 0.66310536 0.32809283 -0.040214561 -384.85523 0 43500 -384.85523 -384.85523 -0.3349124 0.043673141 -0.42801013 -0.62040019 -384.85523 0 43600 -384.85523 -384.85523 -0.086435465 -0.18538477 0.10935419 -0.18327581 -384.85523 0 43700 -384.85523 -384.85523 -0.00065775186 -0.0025989518 -0.0017417621 0.0023674584 -384.85523 0 43800 -384.85523 -384.85523 2.0626368e-07 -3.7965311e-06 1.6234537e-06 2.7918685e-06 -384.85523 0 43900 -384.85523 -384.85523 3.1572638e-09 -2.8347194e-08 3.1784739e-08 6.0342467e-09 -384.85523 0 43930 -384.85523 -384.85523 -6.217122e-09 -1.6654513e-08 1.072367e-08 -1.2720523e-08 -384.85523 0 Loop time of 0.6247 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.855218491 -384.855232809 -384.855232809 Force two-norm initial, final = 0.0529611 2.84013e-11 Force max component initial, final = 0.0368633 2.00271e-11 Final line search alpha, max atom move = 1 2.00271e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54598 | 0.54598 | 0.54598 | 0.0 | 87.40 Neigh | 0.0058196 | 0.0058196 | 0.0058196 | 0.0 | 0.93 Comm | 0.017907 | 0.017907 | 0.017907 | 0.0 | 2.87 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.09 Other | | 0.05428 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 43930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43930 -384.85887 -384.85887 -11.384272 20.27921 -23.823691 -30.608335 -384.85887 0 44000 -384.85889 -384.85889 3.1788176 1.600826 3.9615821 3.9740447 -384.85889 0 44100 -384.85889 -384.85889 -0.094561298 -0.1808983 -0.097039404 -0.0057461943 -384.85889 0 44200 -384.85889 -384.85889 0.00054302795 0.013299612 0.002095889 -0.013766417 -384.85889 0 44300 -384.85889 -384.85889 -0.00046228918 -0.00087330418 -0.00015026808 -0.00036329527 -384.85889 0 44400 -384.85889 -384.85889 2.1104079e-07 2.232886e-07 2.044093e-07 2.0542446e-07 -384.85889 0 44457 -384.85889 -384.85889 1.23392e-09 -3.8632072e-09 2.5404373e-10 7.3109234e-09 -384.85889 0 Loop time of 0.53078 on 1 procs for 527 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.858871128 -384.858885507 -384.858885507 Force two-norm initial, final = 0.0536014 1.74743e-11 Force max component initial, final = 0.0368082 8.79194e-12 Final line search alpha, max atom move = 1 8.79194e-12 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46224 | 0.46224 | 0.46224 | 0.0 | 87.09 Neigh | 0.0041921 | 0.0041921 | 0.0041921 | 0.0 | 0.79 Comm | 0.015119 | 0.015119 | 0.015119 | 0.0 | 2.85 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.10 Other | | 0.04858 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 44457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44457 -384.86251 -384.86251 -11.320493 20.858607 -24.363443 -30.456644 -384.86251 0 44500 -384.86252 -384.86252 0.23740434 0.74059221 0.19266011 -0.22103931 -384.86252 0 44600 -384.86252 -384.86252 -0.23397761 -0.074994847 -0.32187887 -0.30505912 -384.86252 0 44700 -384.86252 -384.86252 -0.13547622 -0.1734965 -0.15786354 -0.075068608 -384.86252 0 44800 -384.86252 -384.86252 -0.15944783 -0.15619068 -0.12865523 -0.19349759 -384.86252 0 44900 -384.86252 -384.86252 0.0072891887 0.00055977837 0.011951573 0.0093562145 -384.86252 0 45000 -384.86252 -384.86252 -4.1022243e-06 2.112089e-05 -0.00014996445 0.00011653688 -384.86252 0 45100 -384.86252 -384.86252 -5.227292e-06 -6.9813275e-06 -2.5559393e-06 -6.1446092e-06 -384.86252 0 45200 -384.86252 -384.86252 -1.6409641e-08 -6.6962106e-08 -1.3376618e-08 3.11098e-08 -384.86252 0 45226 -384.86252 -384.86252 4.5260237e-08 4.6136662e-08 5.4339609e-08 3.530444e-08 -384.86252 0 Loop time of 0.73716 on 1 procs for 769 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.862509933 -384.862524267 -384.862524267 Force two-norm initial, final = 0.054138 9.64091e-11 Force max component initial, final = 0.0366252 6.53463e-11 Final line search alpha, max atom move = 1 6.53463e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64523 | 0.64523 | 0.64523 | 0.0 | 87.53 Neigh | 0.005774 | 0.005774 | 0.005774 | 0.0 | 0.78 Comm | 0.020617 | 0.020617 | 0.020617 | 0.0 | 2.80 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.10 Other | | 0.06463 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 45226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45226 -384.86612 -384.86612 -11.210548 21.421298 -24.871824 -30.181118 -384.86612 0 45300 -384.86613 -384.86613 0.53225435 0.34012501 0.51618925 0.74044881 -384.86613 0 45400 -384.86613 -384.86613 0.24473932 0.25461412 0.1290321 0.35057173 -384.86613 0 45500 -384.86613 -384.86613 0.370321 0.19216647 0.94481033 -0.026013807 -384.86613 0 45600 -384.86613 -384.86613 1.0482674 0.85464811 1.2641652 1.025989 -384.86613 0 45700 -384.86613 -384.86613 0.00050397897 0.018022822 -0.0089782917 -0.0075325938 -384.86613 0 45800 -384.86613 -384.86613 -0.020102537 -0.039398493 -0.029172128 0.0082630097 -384.86613 0 45900 -384.86613 -384.86613 0.0030054678 -0.0008635448 0.010783488 -0.00090353951 -384.86613 0 45938 -384.86613 -384.86613 -3.1782645e-06 0.00077978175 0.00020292424 -0.00099224078 -384.86613 0 Loop time of 1.05388 on 1 procs for 712 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.866119977 -384.86613416 -384.86613416 Force two-norm initial, final = 0.0545497 2.16434e-06 Force max component initial, final = 0.0362934 1.19321e-06 Final line search alpha, max atom move = 1 1.19321e-06 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91382 | 0.91382 | 0.91382 | 0.0 | 86.71 Neigh | 0.0073946 | 0.0073946 | 0.0073946 | 0.0 | 0.70 Comm | 0.039754 | 0.039754 | 0.039754 | 0.0 | 3.77 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.08 Other | | 0.09193 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 45938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45938 -384.86969 -384.86969 -11.052908 21.966536 -25.346857 -29.778404 -384.86969 0 46000 -384.8697 -384.8697 0.68088322 1.1499633 0.51781686 0.37486954 -384.8697 0 46100 -384.8697 -384.8697 0.030250252 0.21154509 -0.20656203 0.085767695 -384.8697 0 46200 -384.8697 -384.8697 0.12149427 -0.013374762 0.28824785 0.089609729 -384.8697 0 46300 -384.8697 -384.8697 -0.0012746912 0.0020992351 0.024916392 -0.030839701 -384.8697 0 46400 -384.8697 -384.8697 -0.00013217252 -3.1809027e-05 -0.00035421779 -1.0490738e-05 -384.8697 0 46500 -384.8697 -384.8697 5.9259051e-06 3.098876e-05 4.3684072e-06 -1.7579451e-05 -384.8697 0 46600 -384.8697 -384.8697 -1.1060687e-07 -1.2035424e-07 4.9662459e-08 -2.6112882e-07 -384.8697 0 46670 -384.8697 -384.8697 -1.0016293e-08 -1.969057e-08 -1.5308659e-08 4.9503512e-09 -384.8697 0 Loop time of 1.28862 on 1 procs for 732 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.869685742 -384.86969967 -384.86969967 Force two-norm initial, final = 0.0548357 3.07434e-11 Force max component initial, final = 0.0358085 2.36764e-11 Final line search alpha, max atom move = 1 2.36764e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0904 | 1.0904 | 1.0904 | 0.0 | 84.62 Neigh | 0.0048442 | 0.0048442 | 0.0048442 | 0.0 | 0.38 Comm | 0.021788 | 0.021788 | 0.021788 | 0.0 | 1.69 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.06 Other | | 0.1707 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 46670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46670 -384.87319 -384.87319 -10.846157 22.490443 -25.787451 -29.241462 -384.87319 0 46700 -384.8732 -384.8732 -0.38311635 -0.56648095 -0.38236919 -0.2004989 -384.8732 0 46800 -384.8732 -384.8732 -0.11355575 -0.14106838 -0.055065727 -0.14453313 -384.8732 0 46900 -384.8732 -384.8732 -0.037760073 -0.010438717 -0.010184868 -0.092656635 -384.8732 0 47000 -384.8732 -384.8732 -0.02002262 -0.010112587 -0.011859274 -0.038095998 -384.8732 0 47100 -384.8732 -384.8732 -0.011129918 0.0036523232 -0.020614392 -0.016427687 -384.8732 0 47200 -384.8732 -384.8732 -1.9254407e-05 -3.4290577e-05 -1.8162425e-05 -5.3102199e-06 -384.8732 0 47300 -384.8732 -384.8732 -1.5508936e-08 4.4509102e-09 -1.2830128e-08 -3.8147592e-08 -384.8732 0 47325 -384.8732 -384.8732 1.0061108e-08 2.4016437e-08 2.4109434e-08 -1.7942545e-08 -384.8732 0 Loop time of 0.787543 on 1 procs for 655 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.873191154 -384.873204714 -384.873204714 Force two-norm initial, final = 0.0549913 1.98745e-10 Force max component initial, final = 0.0351623 3.64652e-11 Final line search alpha, max atom move = 1 3.64652e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68902 | 0.68902 | 0.68902 | 0.0 | 87.49 Neigh | 0.0015841 | 0.0015841 | 0.0015841 | 0.0 | 0.20 Comm | 0.018979 | 0.018979 | 0.018979 | 0.0 | 2.41 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.09 Other | | 0.07715 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 47325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47325 -384.87628 -384.87628 -9.2330125 25.093399 -26.252208 -26.540228 -384.87628 0 47400 -384.8763 -384.8763 0.6023962 1.0549894 0.47441682 0.2777824 -384.8763 0 47500 -384.8763 -384.8763 0.082280042 0.22801345 -0.053316295 0.072142968 -384.8763 0 47600 -384.8763 -384.8763 0.042537904 0.13115015 -0.054026045 0.050489609 -384.8763 0 47700 -384.8763 -384.8763 -0.0050970681 -0.0054821248 -0.0051266852 -0.0046823943 -384.8763 0 47735 -384.8763 -384.8763 5.9680727e-05 -8.3704799e-05 0.00011567426 0.00014707272 -384.8763 0 Loop time of 0.421086 on 1 procs for 410 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.876284185 -384.876296619 -384.876296619 Force two-norm initial, final = 0.0548882 3.51154e-07 Force max component initial, final = 0.0319137 1.76853e-07 Final line search alpha, max atom move = 1 1.76853e-07 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36696 | 0.36696 | 0.36696 | 0.0 | 87.15 Neigh | 0.0034752 | 0.0034752 | 0.0034752 | 0.0 | 0.83 Comm | 0.012117 | 0.012117 | 0.012117 | 0.0 | 2.88 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.10 Other | | 0.03805 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 47735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47735 -384.87963 -384.87963 -10.311641 23.422461 -26.547809 -27.809575 -384.87963 0 47800 -384.87964 -384.87964 0.25125529 0.19667713 0.28237608 0.27471266 -384.87964 0 47900 -384.87964 -384.87964 0.035159749 0.052793939 -0.0050244278 0.057709736 -384.87964 0 48000 -384.87964 -384.87964 -0.098598327 -0.048924803 -0.1407323 -0.10613788 -384.87964 0 48100 -384.87964 -384.87964 0.0024414718 0.0024150774 0.0024750787 0.0024342594 -384.87964 0 48200 -384.87964 -384.87964 1.7315129e-06 1.5825288e-06 1.6460668e-06 1.965943e-06 -384.87964 0 48300 -384.87964 -384.87964 5.0648196e-09 -4.4418058e-09 7.4710683e-09 1.2165196e-08 -384.87964 0 48302 -384.87964 -384.87964 1.4970295e-10 1.4291268e-09 1.2589396e-09 -2.2389576e-09 -384.87964 0 Loop time of 0.633747 on 1 procs for 567 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 = -384.879626081 -384.879638618 -384.879638618 Force two-norm initial, final = 0.0549216 5.70105e-12 Force max component initial, final = 0.0334396 2.69228e-12 Final line search alpha, max atom move = 1 2.69228e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5537 | 0.5537 | 0.5537 | 0.0 | 87.37 Neigh | 0.0044591 | 0.0044591 | 0.0044591 | 0.0 | 0.70 Comm | 0.017506 | 0.017506 | 0.017506 | 0.0 | 2.76 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.10 Other | | 0.05735 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 48302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48302 -384.88286 -384.88286 -9.9495198 23.878373 -26.873193 -26.853739 -384.88286 0 48400 -384.88287 -384.88287 -0.024365689 -0.056197668 -0.064901162 0.048001764 -384.88287 0 48500 -384.88287 -384.88287 -0.0041205203 -0.020926351 0.028371559 -0.019806769 -384.88287 0 48600 -384.88287 -384.88287 0.001288764 0.00090295655 0.00045350361 0.0025098318 -384.88287 0 48700 -384.88287 -384.88287 -1.1025862e-06 -5.5561069e-06 -6.8487459e-06 9.0970943e-06 -384.88287 0 48766 -384.88287 -384.88287 4.504349e-09 7.1672113e-09 3.1822428e-09 3.163593e-09 -384.88287 0 Loop time of 0.515009 on 1 procs for 464 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.882856824 -384.882868694 -384.882868694 Force two-norm initial, final = 0.054695 2.22086e-11 Force max component initial, final = 0.0323132 8.61752e-12 Final line search alpha, max atom move = 1 8.61752e-12 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44817 | 0.44817 | 0.44817 | 0.0 | 87.02 Neigh | 0.012453 | 0.012453 | 0.012453 | 0.0 | 2.42 Comm | 0.012864 | 0.012864 | 0.012864 | 0.0 | 2.50 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.08 Other | | 0.041 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 48766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48766 -384.88596 -384.88596 -9.5336171 24.307487 -27.15658 -25.751757 -384.88596 0 48800 -384.88597 -384.88597 1.3369995 0.42891269 2.8440531 0.73803257 -384.88597 0 48900 -384.88597 -384.88597 -0.23451914 -0.11887021 -0.39626054 -0.18842668 -384.88597 0 49000 -384.88597 -384.88597 -0.011034302 -0.01487771 -0.0031505078 -0.015074689 -384.88597 0 49100 -384.88597 -384.88597 -0.021880237 -0.031859287 -0.0083271752 -0.025454249 -384.88597 0 49200 -384.88597 -384.88597 0.0019381773 0.0018922613 0.0021054905 0.0018167801 -384.88597 0 49216 -384.88597 -384.88597 -6.4708431e-06 -0.00025768077 0.00021335222 2.4916023e-05 -384.88597 0 Loop time of 0.692974 on 1 procs for 450 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.885957758 -384.885968875 -384.885968875 Force two-norm initial, final = 0.0543461 4.33178e-07 Force max component initial, final = 0.0326535 3.09819e-07 Final line search alpha, max atom move = 1 3.09819e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61576 | 0.61576 | 0.61576 | 0.0 | 88.86 Neigh | 0.0011423 | 0.0011423 | 0.0011423 | 0.0 | 0.16 Comm | 0.013727 | 0.013727 | 0.013727 | 0.0 | 1.98 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.07 Other | | 0.06174 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 49216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49216 -384.88891 -384.88891 -9.0632792 24.707787 -27.396242 -24.501382 -384.88891 0 49300 -384.88892 -384.88892 0.43982409 0.3839061 0.50591086 0.4296553 -384.88892 0 49383 -384.88892 -384.88892 -0.049721376 -0.083342123 -0.043403859 -0.022418146 -384.88892 0 Loop time of 0.192625 on 1 procs for 167 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.888910559 -384.888920849 -384.888920849 Force two-norm initial, final = 0.0538806 0.000117311 Force max component initial, final = 0.0329413 0.000100204 Final line search alpha, max atom move = 1 0.000100204 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1665 | 0.1665 | 0.1665 | 0.0 | 86.44 Neigh | 0.0022922 | 0.0022922 | 0.0022922 | 0.0 | 1.19 Comm | 0.0055432 | 0.0055432 | 0.0055432 | 0.0 | 2.88 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.01 Modify | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.09 Other | | 0.01809 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 49383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49383 -384.8917 -384.8917 -8.5875861 24.994698 -27.634468 -23.122989 -384.8917 0 49400 -384.8917 -384.8917 0.15800761 4.1304339 0.94662067 -4.6030317 -384.8917 0 49500 -384.89171 -384.89171 -0.060265809 -0.045715302 -0.098093713 -0.036988413 -384.89171 0 49600 -384.89171 -384.89171 -0.015727373 -0.049509066 -0.0027045376 0.0050314827 -384.89171 0 49700 -384.89171 -384.89171 0.0017527304 -0.026003441 -0.0025951654 0.033856797 -384.89171 0 49800 -384.89171 -384.89171 -0.00020740323 0.018323668 -0.0030234008 -0.015922477 -384.89171 0 49900 -384.89171 -384.89171 -1.7686983e-06 -6.4739865e-05 4.9523265e-06 5.4481443e-05 -384.89171 0 50000 -384.89171 -384.89171 2.5036304e-09 1.325647e-09 3.4778003e-09 2.7074438e-09 -384.89171 0 50030 -384.89171 -384.89171 1.9035414e-09 2.6420609e-10 3.8503515e-09 1.5960665e-09 -384.89171 0 Loop time of 1.09762 on 1 procs for 647 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.891696613 -384.891706028 -384.891706028 Force two-norm initial, final = 0.0532972 8.62204e-12 Force max component initial, final = 0.0332274 4.62976e-12 Final line search alpha, max atom move = 1 4.62976e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98775 | 0.98775 | 0.98775 | 0.0 | 89.99 Neigh | 0.001857 | 0.001857 | 0.001857 | 0.0 | 0.17 Comm | 0.020125 | 0.020125 | 0.020125 | 0.0 | 1.83 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.07 Other | | 0.08702 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 50030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50030 -384.8943 -384.8943 -7.9570462 25.416138 -27.739319 -21.547958 -384.8943 0 50100 -384.89431 -384.89431 0.25592934 0.072400649 0.14398473 0.55140263 -384.89431 0 50200 -384.89431 -384.89431 0.10971159 0.15808534 0.13583997 0.035209454 -384.89431 0 50300 -384.89431 -384.89431 0.15007593 0.22635238 0.15486823 0.069007174 -384.89431 0 50400 -384.89431 -384.89431 -0.0015396325 0.0085203658 -0.040449464 0.027310201 -384.89431 0 50500 -384.89431 -384.89431 0.0004529845 0.00054353659 0.0023446917 -0.0015292748 -384.89431 0 50600 -384.89431 -384.89431 8.2827823e-05 6.5521321e-05 0.00011899811 6.3964034e-05 -384.89431 0 50692 -384.89431 -384.89431 2.7700108e-06 1.2920811e-05 -2.6751922e-06 -1.9355863e-06 -384.89431 0 Loop time of 1.10509 on 1 procs for 662 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.894297162 -384.894305632 -384.894305632 Force two-norm initial, final = 0.0526345 1.62077e-08 Force max component initial, final = 0.033353 1.55346e-08 Final line search alpha, max atom move = 1 1.55346e-08 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97008 | 0.97008 | 0.97008 | 0.0 | 87.78 Neigh | 0.0038042 | 0.0038042 | 0.0038042 | 0.0 | 0.34 Comm | 0.035849 | 0.035849 | 0.035849 | 0.0 | 3.24 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.07 Other | | 0.09448 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 50692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50692 -384.89636 -384.89636 -5.9609663 27.828997 -27.900106 -17.811789 -384.89636 0 50700 -384.89636 -384.89636 -0.92761331 -0.29101388 -0.67609597 -1.8157301 -384.89636 0 50800 -384.89636 -384.89636 0.0049924786 -0.058114429 0.021956392 0.051135473 -384.89636 0 50900 -384.89636 -384.89636 -0.093561221 -0.060535179 -0.11062298 -0.1095255 -384.89636 0 51000 -384.89636 -384.89636 0.022697443 -0.0017621632 0.070568812 -0.00071431901 -384.89636 0 51100 -384.89636 -384.89636 -1.7992669e-05 0.00014692394 0.00035336917 -0.00055427112 -384.89636 0 51200 -384.89636 -384.89636 1.6234545e-07 1.3289849e-07 4.7129093e-08 3.0700876e-07 -384.89636 0 51240 -384.89636 -384.89636 -4.2816783e-09 2.1862755e-08 1.4789427e-08 -4.9497217e-08 -384.89636 0 Loop time of 0.576578 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 = -384.896356881 -384.896363883 -384.896363883 Force two-norm initial, final = 0.0524016 6.78117e-11 Force max component initial, final = 0.033546 5.95143e-11 Final line search alpha, max atom move = 1 5.95143e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50314 | 0.50314 | 0.50314 | 0.0 | 87.26 Neigh | 0.003628 | 0.003628 | 0.003628 | 0.0 | 0.63 Comm | 0.016387 | 0.016387 | 0.016387 | 0.0 | 2.84 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.10 Other | | 0.0527 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 51240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51240 -384.89854 -384.89854 -6.6609552 25.936364 -27.881468 -18.037761 -384.89854 0 51300 -384.89854 -384.89854 0.49621281 0.83281145 -0.74635601 1.402183 -384.89854 0 51400 -384.89854 -384.89854 -0.0017552402 -0.00092628196 -0.015606834 0.011267395 -384.89854 0 51500 -384.89854 -384.89854 -0.0081067972 -0.033514515 0.0065358887 0.0026582349 -384.89854 0 51600 -384.89854 -384.89854 -5.8576991e-05 0.00042413392 -0.0008192927 0.00021942781 -384.89854 0 51700 -384.89854 -384.89854 9.916557e-10 1.0180991e-09 3.8086239e-09 -1.8517559e-09 -384.89854 0 51737 -384.89854 -384.89854 -9.8177631e-10 3.2868835e-10 -3.2753177e-10 -2.9464855e-09 -384.89854 0 Loop time of 0.775754 on 1 procs for 497 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.898537528 -384.898544096 -384.898544096 Force two-norm initial, final = 0.0510321 9.0143e-12 Force max component initial, final = 0.0335234 3.54275e-12 Final line search alpha, max atom move = 1 3.54275e-12 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67868 | 0.67868 | 0.67868 | 0.0 | 87.49 Neigh | 0.006238 | 0.006238 | 0.006238 | 0.0 | 0.80 Comm | 0.030063 | 0.030063 | 0.030063 | 0.0 | 3.88 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.06 Other | | 0.0602 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51737 -384.90048 -384.90048 -5.9134928 26.16755 -27.881991 -16.026038 -384.90048 0 51800 -384.90048 -384.90048 0.025406787 0.40285259 -0.14119605 -0.18543618 -384.90048 0 51900 -384.90048 -384.90048 0.17300931 0.0045409131 0.48831717 0.026169849 -384.90048 0 52000 -384.90048 -384.90048 0.0063361243 0.085684436 -0.079724755 0.013048692 -384.90048 0 52100 -384.90048 -384.90048 -0.1718722 -0.22206402 -0.11693064 -0.17662195 -384.90048 0 52115 -384.90048 -384.90048 0.0092417347 0.0024264556 0.0082299091 0.017068839 -384.90048 0 Loop time of 0.364953 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 = -384.90047637 -384.900481998 -384.900481998 Force two-norm initial, final = 0.050152 3.73457e-05 Force max component initial, final = 0.0335237 2.05228e-05 Final line search alpha, max atom move = 1 2.05228e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32121 | 0.32121 | 0.32121 | 0.0 | 88.01 Neigh | 0.001157 | 0.001157 | 0.001157 | 0.0 | 0.32 Comm | 0.010121 | 0.010121 | 0.010121 | 0.0 | 2.77 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.10 Other | | 0.03203 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 52115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52115 -384.90215 -384.90215 -5.1025113 26.362443 -27.823497 -13.84648 -384.90215 0 52200 -384.90216 -384.90216 -0.070907726 -0.39837751 0.20550993 -0.019855602 -384.90216 0 52300 -384.90216 -384.90216 -0.00016346575 -8.2194878e-05 -0.00065724563 0.00024904325 -384.90216 0 52400 -384.90216 -384.90216 0.0010123527 0.00099117845 0.00095738662 0.0010884929 -384.90216 0 52434 -384.90216 -384.90216 -5.4535235e-07 3.8389699e-06 -2.3209809e-06 -3.154046e-06 -384.90216 0 Loop time of 0.391853 on 1 procs for 319 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.902154294 -384.902158993 -384.902158993 Force two-norm initial, final = 0.0492347 2.94057e-08 Force max component initial, final = 0.0334531 5.90535e-09 Final line search alpha, max atom move = 1 5.90535e-09 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34449 | 0.34449 | 0.34449 | 0.0 | 87.91 Neigh | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.20 Comm | 0.0081851 | 0.0081851 | 0.0081851 | 0.0 | 2.09 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.02 Modify | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.07 Other | | 0.03807 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4273 ave 4273 max 4273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52434 -384.90355 -384.90355 -4.2563699 26.510478 -27.728143 -11.551444 -384.90355 0 52500 -384.90356 -384.90356 -0.17347255 -0.17167751 0.51156494 -0.86030508 -384.90356 0 52600 -384.90356 -384.90356 0.20875407 0.18330118 0.26710279 0.17585825 -384.90356 0 52700 -384.90356 -384.90356 -0.032966079 0.036966095 -0.069133707 -0.066730626 -384.90356 0 52800 -384.90356 -384.90356 -0.00067062274 -0.0097777478 -0.00018158628 0.0079474659 -384.90356 0 52900 -384.90356 -384.90356 -0.00044169601 -0.00037400434 -0.00052353073 -0.00042755295 -384.90356 0 53000 -384.90356 -384.90356 -4.083191e-06 -2.0977094e-06 -1.4645914e-05 4.4940505e-06 -384.90356 0 53100 -384.90356 -384.90356 -3.0808311e-08 1.7556289e-07 -6.7016657e-08 -2.0097117e-07 -384.90356 0 53200 -384.90356 -384.90356 -2.9331101e-09 -3.2718066e-09 -9.5929037e-09 4.0653802e-09 -384.90356 0 53209 -384.90356 -384.90356 1.5499558e-08 1.2080713e-08 4.0551478e-08 -6.1335165e-09 -384.90356 0 Loop time of 0.861985 on 1 procs for 775 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.903552867 -384.903556795 -384.903556795 Force two-norm initial, final = 0.0483447 5.65423e-11 Force max component initial, final = 0.0333382 4.87582e-11 Final line search alpha, max atom move = 1 4.87582e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7657 | 0.7657 | 0.7657 | 0.0 | 88.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031229 | 0.031229 | 0.031229 | 0.0 | 3.62 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.08 Other | | 0.06424 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53209 -384.90465 -384.90465 -3.3489416 26.619144 -27.572435 -9.0935342 -384.90465 0 53300 -384.90466 -384.90466 -0.11579803 -0.12834812 -0.1678454 -0.051200572 -384.90466 0 53400 -384.90466 -384.90466 -0.0063294667 -0.0086228145 -0.0041832767 -0.006182309 -384.90466 0 53500 -384.90466 -384.90466 -0.0038225046 0.0031655174 -0.0041894592 -0.010443572 -384.90466 0 53522 -384.90466 -384.90466 -0.00091374278 -0.00285178 -0.001886648 0.0019971996 -384.90466 0 Loop time of 0.323914 on 1 procs for 313 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.904654347 -384.904657572 -384.904657572 Force two-norm initial, final = 0.0474794 6.18999e-06 Force max component initial, final = 0.0331508 3.42854e-06 Final line search alpha, max atom move = 1 3.42854e-06 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28473 | 0.28473 | 0.28473 | 0.0 | 87.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090146 | 0.0090146 | 0.0090146 | 0.0 | 2.78 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.10 Other | | 0.0298 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53522 -384.90544 -384.90544 -2.3919108 26.681265 -27.365585 -6.4914121 -384.90544 0 53600 -384.90544 -384.90544 0.0092809807 0.040418203 0.060615485 -0.073190746 -384.90544 0 53700 -384.90544 -384.90544 -0.079205589 -0.057417814 -0.11073533 -0.069463617 -384.90544 0 53800 -384.90544 -384.90544 0.0025761616 -0.014304926 -0.0056283942 0.027661805 -384.90544 0 53900 -384.90544 -384.90544 -0.0027086228 -0.0032191323 -0.0052403847 0.00033364874 -384.90544 0 54000 -384.90544 -384.90544 -2.9484624e-05 -9.1512221e-06 -3.145343e-05 -4.7849219e-05 -384.90544 0 54100 -384.90544 -384.90544 -8.4948572e-08 -6.3343009e-08 -7.9448577e-08 -1.1205413e-07 -384.90544 0 54142 -384.90544 -384.90544 -2.2954617e-08 -1.0466224e-08 -1.8237267e-08 -4.0160361e-08 -384.90544 0 Loop time of 0.639934 on 1 procs for 620 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.905441403 -384.905444063 -384.905444063 Force two-norm initial, final = 0.0466875 5.45741e-11 Force max component initial, final = 0.032902 4.82855e-11 Final line search alpha, max atom move = 1 4.82855e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5683 | 0.5683 | 0.5683 | 0.0 | 88.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016645 | 0.016645 | 0.016645 | 0.0 | 2.60 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.10 Other | | 0.05428 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54142 -384.9059 -384.9059 -1.3844593 26.70418 -27.101808 -3.7557494 -384.9059 0 54200 -384.9059 -384.9059 -0.12389376 -0.089129288 -0.17016225 -0.11238973 -384.9059 0 54300 -384.9059 -384.9059 -0.033118931 -0.023485676 -0.02073005 -0.055141068 -384.9059 0 54400 -384.9059 -384.9059 -0.010288485 -0.022247301 -0.01017114 0.0015529847 -384.9059 0 54500 -384.9059 -384.9059 -0.0055402745 -0.0057269213 -0.0055808907 -0.0053130117 -384.9059 0 54600 -384.9059 -384.9059 1.0898559e-05 2.017272e-05 -7.2450554e-05 8.4973513e-05 -384.9059 0 54700 -384.9059 -384.9059 -1.3330703e-07 1.5716804e-07 1.0937244e-06 -1.6508135e-06 -384.9059 0 54800 -384.9059 -384.9059 -2.6282778e-07 -2.7893225e-07 -1.3811971e-07 -3.7143139e-07 -384.9059 0 54900 -384.9059 -384.9059 -9.5519066e-09 1.4460465e-09 -6.3283475e-09 -2.3773419e-08 -384.9059 0 54907 -384.9059 -384.9059 2.2771092e-09 3.0937303e-09 -1.0329242e-09 4.7705215e-09 -384.9059 0 Loop time of 0.723326 on 1 procs for 765 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 = -384.905897441 -384.905899713 -384.905899713 Force two-norm initial, final = 0.046014 9.5802e-12 Force max component initial, final = 0.0325848 5.73566e-12 Final line search alpha, max atom move = 1 5.73566e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63843 | 0.63843 | 0.63843 | 0.0 | 88.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019926 | 0.019926 | 0.019926 | 0.0 | 2.75 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.11 Other | | 0.06406 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54907 -384.90601 -384.90601 -0.33163533 26.678356 -26.786994 -0.88626837 -384.90601 0 55000 -384.90601 -384.90601 0.019668881 -0.0010688174 0.016216578 0.043858883 -384.90601 0 55100 -384.90601 -384.90601 -0.0092013083 -0.0087263932 -0.0085872339 -0.010290298 -384.90601 0 55200 -384.90601 -384.90601 -0.00014414261 -0.00013235086 -0.00017026981 -0.00012980716 -384.90601 0 55300 -384.90601 -384.90601 -4.0512312e-08 -4.6510928e-07 9.778167e-07 -6.3424436e-07 -384.90601 0 55400 -384.90601 -384.90601 6.687689e-08 5.1892457e-08 6.8355842e-08 8.0382372e-08 -384.90601 0 55430 -384.90601 -384.90601 4.9989007e-09 5.3313676e-09 4.3840741e-09 5.2812603e-09 -384.90601 0 Loop time of 0.615942 on 1 procs for 523 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.90600672 -384.906008809 -384.906008809 Force two-norm initial, final = 0.0455002 1.28242e-11 Force max component initial, final = 0.0322062 6.4096e-12 Final line search alpha, max atom move = 1 6.4096e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53033 | 0.53033 | 0.53033 | 0.0 | 86.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014512 | 0.014512 | 0.014512 | 0.0 | 2.36 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.08 Other | | 0.07051 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55430 -384.90583 -384.90583 0.55523517 -26.751197 26.929845 1.4870572 -384.90583 0 55500 -384.90583 -384.90583 -0.51440922 -0.55373834 -0.68112864 -0.30836069 -384.90583 0 55600 -384.90583 -384.90583 -0.12510453 -0.27061795 -0.015389258 -0.089306379 -384.90583 0 55700 -384.90583 -384.90583 -0.083728142 -0.03462266 -0.15882738 -0.057734384 -384.90583 0 55800 -384.90583 -384.90583 -0.065877468 -0.054455016 -0.057770555 -0.085406834 -384.90583 0 55900 -384.90583 -384.90583 8.6746929e-05 9.8004582e-05 0.00014040495 2.183125e-05 -384.90583 0 56000 -384.90583 -384.90583 -6.4493073e-09 5.6236317e-08 -1.2144557e-07 4.5861334e-08 -384.90583 0 56030 -384.90583 -384.90583 1.5071728e-08 1.2082921e-08 2.1064847e-08 1.2067415e-08 -384.90583 0 Loop time of 0.689711 on 1 procs for 600 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.905829287 -384.9058314 -384.9058314 Force two-norm initial, final = 0.0457073 3.63482e-11 Force max component initial, final = 0.0323779 2.53251e-11 Final line search alpha, max atom move = 1 2.53251e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60679 | 0.60679 | 0.60679 | 0.0 | 87.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016038 | 0.016038 | 0.016038 | 0.0 | 2.33 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.08 Other | | 0.06623 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56030 -384.90531 -384.90531 1.5994634 -26.78422 27.25433 4.3282796 -384.90531 0 56100 -384.90531 -384.90531 0.041797175 0.014114545 0.04559781 0.065679171 -384.90531 0 56200 -384.90531 -384.90531 0.00053706349 -0.0015679784 0.0048572905 -0.0016781216 -384.90531 0 56300 -384.90531 -384.90531 0.00016757907 0.00014478859 0.00020198398 0.00015596463 -384.90531 0 56400 -384.90531 -384.90531 1.6907665e-07 6.0653038e-07 -3.2777768e-07 2.2847726e-07 -384.90531 0 56478 -384.90531 -384.90531 4.0684128e-09 1.7265659e-09 5.5718904e-09 4.9067822e-09 -384.90531 0 Loop time of 0.562337 on 1 procs for 448 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.905308873 -384.905311215 -384.905311215 Force two-norm initial, final = 0.0462885 1.04116e-11 Force max component initial, final = 0.0327681 6.69879e-12 Final line search alpha, max atom move = 1 6.69879e-12 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50367 | 0.50367 | 0.50367 | 0.0 | 89.57 Neigh | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.21 Comm | 0.01194 | 0.01194 | 0.01194 | 0.0 | 2.12 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.08 Other | | 0.04504 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 56478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56478 -384.90446 -384.90446 2.5978427 -26.770665 27.525087 7.0391062 -384.90446 0 56500 -384.90446 -384.90446 0.46090816 2.0314728 -0.78503047 0.1362822 -384.90446 0 56600 -384.90446 -384.90446 0.020621779 0.060071861 0.0013031836 0.00049029189 -384.90446 0 56700 -384.90446 -384.90446 0.01160644 0.021019878 0.001613177 0.012186266 -384.90446 0 56800 -384.90446 -384.90446 0.00055424052 0.0019288724 -0.0013469707 0.0010808199 -384.90446 0 56900 -384.90446 -384.90446 -2.2453033e-08 -5.8237676e-08 -6.1508028e-08 5.2386605e-08 -384.90446 0 56949 -384.90446 -384.90446 7.6756437e-09 -7.6605233e-09 1.0564416e-08 2.0123038e-08 -384.90446 0 Loop time of 0.624553 on 1 procs for 471 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.904461381 -384.904464151 -384.904464151 Force two-norm initial, final = 0.0470191 3.4979e-11 Force max component initial, final = 0.0330937 2.4194e-11 Final line search alpha, max atom move = 1 2.4194e-11 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5601 | 0.5601 | 0.5601 | 0.0 | 89.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028445 | 0.028445 | 0.028445 | 0.0 | 4.55 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.07 Other | | 0.03548 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56949 -384.9033 -384.9033 3.5479958 -26.71145 27.741839 9.6135978 -384.9033 0 57000 -384.90331 -384.90331 0.34455564 0.44045044 -0.0043454517 0.59756193 -384.90331 0 57090 -384.90331 -384.90331 0.046748373 0.073170358 0.03348763 0.033587131 -384.90331 0 Loop time of 0.247863 on 1 procs for 141 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.903303555 -384.903306919 -384.903306919 Force two-norm initial, final = 0.047855 0.000114824 Force max component initial, final = 0.0333544 8.79791e-05 Final line search alpha, max atom move = 1 8.79791e-05 Iterations, force evaluations = 141 282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23162 | 0.23162 | 0.23162 | 0.0 | 93.45 Neigh | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.31 Comm | 0.0037808 | 0.0037808 | 0.0037808 | 0.0 | 1.53 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.05 Other | | 0.01154 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19451 ave 19451 max 19451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19451 Ave neighs/atom = 167.681 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 : 57090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57090 -384.90185 -384.90185 4.4946053 -26.534241 27.937779 12.080278 -384.90185 0 57100 -384.90186 -384.90186 0.84534279 0.67565299 0.24798638 1.612389 -384.90186 0 57200 -384.90186 -384.90186 -0.15772257 -0.070299066 -0.23978548 -0.16308317 -384.90186 0 57300 -384.90186 -384.90186 -0.036993627 -0.041826398 -0.11620979 0.047055307 -384.90186 0 57400 -384.90186 -384.90186 -0.018432499 -0.035200686 0.022771319 -0.04286813 -384.90186 0 57500 -384.90186 -384.90186 0.002932014 0.0070435712 -0.0029743464 0.0047268172 -384.90186 0 57600 -384.90186 -384.90186 1.9248908e-05 2.0729969e-05 1.988872e-05 1.7128035e-05 -384.90186 0 57700 -384.90186 -384.90186 -7.742604e-07 -4.2458206e-07 -1.1880934e-06 -7.1010579e-07 -384.90186 0 57765 -384.90186 -384.90186 8.2148639e-09 3.3477735e-09 -4.5003557e-09 2.5797174e-08 -384.90186 0 Loop time of 0.632068 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.901852826 -384.90185691 -384.90185691 Force two-norm initial, final = 0.0487362 3.57752e-11 Force max component initial, final = 0.0335901 3.10162e-11 Final line search alpha, max atom move = 1 3.10162e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5568 | 0.5568 | 0.5568 | 0.0 | 88.09 Neigh | 0.0023382 | 0.0023382 | 0.0023382 | 0.0 | 0.37 Comm | 0.01738 | 0.01738 | 0.01738 | 0.0 | 2.75 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.09 Other | | 0.05482 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19443 ave 19443 max 19443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19443 Ave neighs/atom = 167.612 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 : 57765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57765 -384.90013 -384.90013 5.2958254 -26.460668 28.013575 14.334569 -384.90013 0 57800 -384.90013 -384.90013 -0.15687927 -0.35151337 -0.091884703 -0.027239751 -384.90013 0 57900 -384.90013 -384.90013 -0.10966924 -0.46210122 0.058219967 0.074873529 -384.90013 0 58000 -384.90013 -384.90013 -0.12123587 -0.13771807 -0.036952663 -0.18903687 -384.90013 0 58100 -384.90013 -384.90013 -0.052484088 -0.17314722 0.0013180326 0.014376919 -384.90013 0 58200 -384.90013 -384.90013 -0.00026453699 0.002298458 -0.00035065799 -0.002741411 -384.90013 0 58203 -384.90013 -384.90013 0.00043377197 0.0025329841 -0.00059638228 -0.00063528589 -384.90013 0 Loop time of 0.582332 on 1 procs for 438 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.900127133 -384.900132058 -384.900132058 Force two-norm initial, final = 0.0496834 1.40986e-05 Force max component initial, final = 0.0336815 3.04567e-06 Final line search alpha, max atom move = 1 3.04567e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50996 | 0.50996 | 0.50996 | 0.0 | 87.57 Neigh | 0.0023642 | 0.0023642 | 0.0023642 | 0.0 | 0.41 Comm | 0.012656 | 0.012656 | 0.012656 | 0.0 | 2.17 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.08 Other | | 0.05681 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19443 ave 19443 max 19443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19443 Ave neighs/atom = 167.612 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 : 58203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58203 -384.89814 -384.89814 6.0908872 -26.269309 28.068768 16.473203 -384.89814 0 58300 -384.89815 -384.89815 -0.013888104 -0.059265682 0.0075412649 0.010060106 -384.89815 0 58400 -384.89815 -384.89815 -0.12011711 -0.083213812 -0.1566384 -0.12049912 -384.89815 0 58500 -384.89815 -384.89815 -0.078066308 -0.076437046 -0.09781475 -0.059947128 -384.89815 0 58600 -384.89815 -384.89815 6.313119e-05 0.0049810944 -0.0020640567 -0.0027276441 -384.89815 0 58700 -384.89815 -384.89815 -9.2036586e-06 -1.9184029e-05 -8.5768887e-06 1.4994237e-07 -384.89815 0 58800 -384.89815 -384.89815 1.4319667e-06 5.4771725e-07 1.1991007e-06 2.549082e-06 -384.89815 0 58900 -384.89815 -384.89815 2.3587837e-08 1.1053095e-08 2.9280344e-08 3.0430073e-08 -384.89815 0 58952 -384.89815 -384.89815 -5.7568597e-09 3.254372e-09 -1.8067908e-08 -2.457043e-09 -384.89815 0 Loop time of 0.749625 on 1 procs for 749 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 = -384.898144888 -384.898150717 -384.898150717 Force two-norm initial, final = 0.0506045 2.31832e-11 Force max component initial, final = 0.033748 2.17228e-11 Final line search alpha, max atom move = 1 2.17228e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66033 | 0.66033 | 0.66033 | 0.0 | 88.09 Neigh | 0.0039661 | 0.0039661 | 0.0039661 | 0.0 | 0.53 Comm | 0.020283 | 0.020283 | 0.020283 | 0.0 | 2.71 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.09 Other | | 0.06421 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19443 ave 19443 max 19443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19443 Ave neighs/atom = 167.612 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 : 58952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58952 -384.8961 -384.8961 6.1430581 -27.108627 28.103441 17.43436 -384.8961 0 59000 -384.8961 -384.8961 -0.0089854892 -0.016046706 0.029119728 -0.04002949 -384.8961 0 59100 -384.8961 -384.8961 0.00017852728 0.0021920665 0.0020651168 -0.0037216014 -384.8961 0 59200 -384.8961 -384.8961 -0.0032895152 -0.0041549613 -0.0021286805 -0.0035849039 -384.8961 0 59300 -384.8961 -384.8961 -0.00026068762 -0.00017806794 -0.0003705179 -0.00023347702 -384.8961 0 59400 -384.8961 -384.8961 1.6685735e-08 9.873646e-09 2.2703836e-08 1.7479724e-08 -384.8961 0 59467 -384.8961 -384.8961 6.3135733e-09 1.1305021e-08 4.3023421e-09 3.3333567e-09 -384.8961 0 Loop time of 0.788319 on 1 procs for 515 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.896095116 -384.896101643 -384.896101643 Force two-norm initial, final = 0.051785 1.51075e-11 Force max component initial, final = 0.03379 1.35934e-11 Final line search alpha, max atom move = 1 1.35934e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71055 | 0.71055 | 0.71055 | 0.0 | 90.13 Neigh | 0.0023818 | 0.0023818 | 0.0023818 | 0.0 | 0.30 Comm | 0.014095 | 0.014095 | 0.014095 | 0.0 | 1.79 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.06 Other | | 0.06073 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19443 ave 19443 max 19443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19443 Ave neighs/atom = 167.612 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 : 59467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59467 -384.89366 -384.89366 7.5001631 -25.800056 28.02858 20.271965 -384.89366 0 59500 -384.89367 -384.89367 -0.085505654 -0.14234763 0.34622291 -0.46039224 -384.89367 0 59600 -384.89367 -384.89367 -0.0071168872 -0.030995395 -0.0061828276 0.015827561 -384.89367 0 59700 -384.89367 -384.89367 -0.00081861066 -0.00088715592 -0.00098676373 -0.00058191231 -384.89367 0 59800 -384.89367 -384.89367 -1.7982861e-05 -5.59896e-06 -4.5891269e-05 -2.4583553e-06 -384.89367 0 59900 -384.89367 -384.89367 -3.2955904e-10 1.3202389e-09 1.2059242e-09 -3.5148402e-09 -384.89367 0 59971 -384.89367 -384.89367 3.7888014e-09 -9.770317e-10 6.4081904e-09 5.9352455e-09 -384.89367 0 Loop time of 0.561161 on 1 procs for 504 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.893660046 -384.893667778 -384.893667778 Force two-norm initial, final = 0.0523386 1.07664e-11 Force max component initial, final = 0.0337003 7.70464e-12 Final line search alpha, max atom move = 1 7.70464e-12 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49712 | 0.49712 | 0.49712 | 0.0 | 88.59 Neigh | 0.002306 | 0.002306 | 0.002306 | 0.0 | 0.41 Comm | 0.014269 | 0.014269 | 0.014269 | 0.0 | 2.54 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.09 Other | | 0.04684 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19443 ave 19443 max 19443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19443 Ave neighs/atom = 167.612 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 : 59971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59971 -384.89103 -384.89103 8.1287286 -25.49703 27.929806 21.95341 -384.89103 0 60000 -384.89103 -384.89103 -1.3420417 -2.0023169 -1.7975571 -0.22625102 -384.89103 0 60100 -384.89103 -384.89103 -0.56954944 -0.2729065 -0.28642422 -1.1493176 -384.89103 0 60200 -384.89103 -384.89103 -0.22065789 -0.55463668 -0.037299529 -0.070037459 -384.89103 0 60300 -384.89103 -384.89103 -0.18346581 -0.38390893 -0.20564319 0.039154703 -384.89103 0 60381 -384.89103 -384.89103 0.0023821686 0.0083757518 0.0075539808 -0.0087832269 -384.89103 0 Loop time of 0.564209 on 1 procs for 410 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.89102519 -384.891033877 -384.891033877 Force two-norm initial, final = 0.053097 1.7235e-05 Force max component initial, final = 0.0335818 1.05605e-05 Final line search alpha, max atom move = 1 1.05605e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49575 | 0.49575 | 0.49575 | 0.0 | 87.87 Neigh | 0.0034959 | 0.0034959 | 0.0034959 | 0.0 | 0.62 Comm | 0.02406 | 0.02406 | 0.02406 | 0.0 | 4.26 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.08 Other | | 0.04035 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19435 ave 19435 max 19435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19435 Ave neighs/atom = 167.543 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 : 60381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60381 -384.88821 -384.88821 8.7047586 -25.149373 27.789383 23.474266 -384.88821 0 60400 -384.88822 -384.88822 -0.64762164 -1.2191645 -0.28499211 -0.4387083 -384.88822 0 60500 -384.88822 -384.88822 -0.050960452 -0.02322936 -0.025717367 -0.10393463 -384.88822 0 60600 -384.88822 -384.88822 -0.051490004 -0.14325807 -0.034380402 0.023168461 -384.88822 0 60700 -384.88822 -384.88822 -0.0084808126 0.0029741356 -0.0034067083 -0.025009865 -384.88822 0 60733 -384.88822 -384.88822 0.00064710811 -0.0080727262 -0.00055981472 0.010573865 -384.88822 0 Loop time of 0.38867 on 1 procs for 352 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.888209196 -384.88821881 -384.88821881 Force two-norm initial, final = 0.0537588 3.03971e-05 Force max component initial, final = 0.0334133 1.27136e-05 Final line search alpha, max atom move = 1 1.27136e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34094 | 0.34094 | 0.34094 | 0.0 | 87.72 Neigh | 0.003387 | 0.003387 | 0.003387 | 0.0 | 0.87 Comm | 0.010347 | 0.010347 | 0.010347 | 0.0 | 2.66 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.09 Other | | 0.03355 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19435 ave 19435 max 19435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19435 Ave neighs/atom = 167.543 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 : 60733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60733 -384.88523 -384.88523 9.2211882 -24.793793 27.585983 24.871375 -384.88523 0 60800 -384.88524 -384.88524 0.047333231 -0.16520623 0.49374053 -0.18653461 -384.88524 0 60900 -384.88524 -384.88524 0.0023808015 -0.0010145235 0.0029342309 0.0052226972 -384.88524 0 61000 -384.88524 -384.88524 -1.4025646e-05 5.9869235e-05 -0.0003307527 0.00022880653 -384.88524 0 61100 -384.88524 -384.88524 -2.0068033e-07 -6.7129623e-07 -6.247123e-07 6.9396754e-07 -384.88524 0 61164 -384.88524 -384.88524 -1.8193322e-09 2.2396351e-08 -1.7765929e-08 -1.0088419e-08 -384.88524 0 Loop time of 0.488937 on 1 procs for 431 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 = -384.885230771 -384.885241321 -384.885241321 Force two-norm initial, final = 0.054341 3.90795e-11 Force max component initial, final = 0.0331692 2.6931e-11 Final line search alpha, max atom move = 1 2.6931e-11 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42714 | 0.42714 | 0.42714 | 0.0 | 87.36 Neigh | 0.0023727 | 0.0023727 | 0.0023727 | 0.0 | 0.49 Comm | 0.013822 | 0.013822 | 0.013822 | 0.0 | 2.83 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.10 Other | | 0.04505 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19419 ave 19419 max 19419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19419 Ave neighs/atom = 167.405 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 : 61164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61164 -384.88211 -384.88211 9.6832126 -24.381341 27.343992 26.086987 -384.88211 0 61200 -384.88212 -384.88212 -0.6109294 1.587133 -1.5191404 -1.9007809 -384.88212 0 61300 -384.88212 -384.88212 -0.001885686 -0.0001474213 0.0028350636 -0.0083447004 -384.88212 0 61400 -384.88212 -384.88212 -0.0011176104 0.00075208166 0.0012662804 -0.0053711932 -384.88212 0 61500 -384.88212 -384.88212 -0.0082126201 -0.0069566942 -0.0081137098 -0.0095674562 -384.88212 0 61600 -384.88212 -384.88212 -1.9521726e-07 -1.5967679e-07 -3.5056644e-07 -7.5408551e-08 -384.88212 0 61700 -384.88212 -384.88212 -1.3828252e-09 1.139089e-08 -2.0309601e-08 4.7702349e-09 -384.88212 0 61718 -384.88212 -384.88212 2.096487e-08 -2.9140429e-09 1.5315726e-08 5.0492927e-08 -384.88212 0 Loop time of 0.99172 on 1 procs for 554 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.88210863 -384.88211994 -384.88211994 Force two-norm initial, final = 0.0547796 6.43996e-11 Force max component initial, final = 0.0328786 6.07121e-11 Final line search alpha, max atom move = 1 6.07121e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86421 | 0.86421 | 0.86421 | 0.0 | 87.14 Neigh | 0.0062282 | 0.0062282 | 0.0062282 | 0.0 | 0.63 Comm | 0.017245 | 0.017245 | 0.017245 | 0.0 | 1.74 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.06 Other | | 0.1033 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19419 ave 19419 max 19419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19419 Ave neighs/atom = 167.405 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 : 61718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61718 -384.87886 -384.87886 10.091315 -23.947969 27.057311 27.164604 -384.87886 0 61800 -384.87887 -384.87887 0.020734898 0.07126492 0.07326542 -0.082325645 -384.87887 0 61900 -384.87887 -384.87887 -0.00068598435 0.00083626775 0.0020595074 -0.0049537282 -384.87887 0 62000 -384.87887 -384.87887 -3.7903401e-06 -2.7502352e-05 -3.427284e-05 5.0404171e-05 -384.87887 0 62100 -384.87887 -384.87887 -7.5566039e-06 -6.3102891e-06 -9.0288405e-06 -7.330682e-06 -384.87887 0 62186 -384.87887 -384.87887 -1.6711361e-09 5.352271e-09 -8.7284525e-09 -1.6372268e-09 -384.87887 0 Loop time of 0.564939 on 1 procs for 468 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.878860864 -384.878872912 -384.878872912 Force two-norm initial, final = 0.0551106 1.36113e-11 Force max component initial, final = 0.0326633 1.0495e-11 Final line search alpha, max atom move = 1 1.0495e-11 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48686 | 0.48686 | 0.48686 | 0.0 | 86.18 Neigh | 0.0045943 | 0.0045943 | 0.0045943 | 0.0 | 0.81 Comm | 0.014251 | 0.014251 | 0.014251 | 0.0 | 2.52 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.09 Other | | 0.05866 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 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 : 62186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62186 -384.87568 -384.87568 9.7573934 -24.551662 26.758516 27.065325 -384.87568 0 62192 -384.87568 -384.87568 14.910464 -11.95821 5.6958773 50.993725 -384.87568 0 Loop time of 0.0231009 on 1 procs for 6 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.875675453 -384.87568038 -384.87568038 Force two-norm initial, final = 0.0552482 0.0635908 Force max component initial, final = 0.0325444 0.0613183 Final line search alpha, max atom move = 2.52869e-06 1.55055e-07 Iterations, force evaluations = 6 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017827 | 0.017827 | 0.017827 | 0.0 | 77.17 Neigh | 0.0027578 | 0.0027578 | 0.0027578 | 0.0 | 11.94 Comm | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.07 Other | | 0.001746 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 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 : 62192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62192 -384.87221 -384.87221 25.686919 -35.103473 32.187921 79.97631 -384.87221 0 62200 -384.87224 -384.87224 13.02977 29.282234 2.8787022 6.9283732 -384.87224 0 62300 -384.87225 -384.87225 -0.16582971 0.04612945 0.064182149 -0.60780074 -384.87225 0 62400 -384.87225 -384.87225 -0.018260665 -0.095217154 0.055901086 -0.015465928 -384.87225 0 62500 -384.87225 -384.87225 -0.00054283251 -0.00071051039 -0.00068762681 -0.00023036033 -384.87225 0 62512 -384.87225 -384.87225 -0.00020931761 -0.00035925184 -0.00017211967 -9.65813e-05 -384.87225 0 Loop time of 0.341079 on 1 procs for 320 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 = -384.87220832 -384.872247106 -384.872247106 Force two-norm initial, final = 0.11294 6.0001e-07 Force max component initial, final = 0.0961659 4.32027e-07 Final line search alpha, max atom move = 1 4.32027e-07 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29631 | 0.29631 | 0.29631 | 0.0 | 86.88 Neigh | 0.0066969 | 0.0066969 | 0.0066969 | 0.0 | 1.96 Comm | 0.0092671 | 0.0092671 | 0.0092671 | 0.0 | 2.72 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.09 Other | | 0.0284 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62512 -384.86872 -384.86872 10.978955 -22.516444 25.950939 29.502371 -384.86872 0 62600 -384.86873 -384.86873 -0.032140014 -0.45264746 0.0034552538 0.35277217 -384.86873 0 62677 -384.86873 -384.86873 0.00022550774 0.0036241503 -0.0053241644 0.0023765373 -384.86873 0 Loop time of 0.231253 on 1 procs for 165 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.868719389 -384.868733081 -384.868733081 Force two-norm initial, final = 0.0553368 8.44524e-06 Force max component initial, final = 0.0354757 6.40203e-06 Final line search alpha, max atom move = 1 6.40203e-06 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18739 | 0.18739 | 0.18739 | 0.0 | 81.03 Neigh | 0.0059297 | 0.0059297 | 0.0059297 | 0.0 | 2.56 Comm | 0.0053654 | 0.0053654 | 0.0053654 | 0.0 | 2.32 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.07 Other | | 0.03239 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 62677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62677 -384.86515 -384.86515 11.177587 -21.979983 25.498161 30.014582 -384.86515 0 62700 -384.86516 -384.86516 0.90465011 -0.083902086 4.4827652 -1.6849127 -384.86516 0 62800 -384.86516 -384.86516 0.052773808 -0.0013047292 0.096497603 0.063128551 -384.86516 0 62900 -384.86516 -384.86516 0.0032762186 0.0034766596 0.0034455325 0.0029064637 -384.86516 0 63000 -384.86516 -384.86516 3.7947406e-05 5.6840478e-05 1.1228909e-05 4.5772831e-05 -384.86516 0 63100 -384.86516 -384.86516 1.4664567e-09 -2.062796e-08 -1.1613888e-08 3.6641217e-08 -384.86516 0 63161 -384.86516 -384.86516 -1.9835129e-09 -3.0589337e-09 -1.5685417e-10 -2.7347508e-09 -384.86516 0 Loop time of 0.619892 on 1 procs for 484 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.865148333 -384.865162368 -384.865162368 Force two-norm initial, final = 0.0551476 5.27032e-12 Force max component initial, final = 0.0360922 3.67857e-12 Final line search alpha, max atom move = 1 3.67857e-12 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53919 | 0.53919 | 0.53919 | 0.0 | 86.98 Neigh | 0.005034 | 0.005034 | 0.005034 | 0.0 | 0.81 Comm | 0.014082 | 0.014082 | 0.014082 | 0.0 | 2.27 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.08 Other | | 0.06101 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63161 -384.86154 -384.86154 11.326176 -21.430661 25.020141 30.389048 -384.86154 0 63200 -384.86155 -384.86155 -0.32590721 -3.5840183 0.90679376 1.6995029 -384.86155 0 63300 -384.86155 -384.86155 0.10900429 -0.028812376 0.33372491 0.02210035 -384.86155 0 63400 -384.86155 -384.86155 0.089051327 -0.069381976 0.027140601 0.30939536 -384.86155 0 63500 -384.86155 -384.86155 0.18782954 0.25092553 -0.049303669 0.36186675 -384.86155 0 63600 -384.86155 -384.86155 -0.0011779062 -0.0011895166 -0.0013380537 -0.0010061484 -384.86155 0 63700 -384.86155 -384.86155 -1.1464499e-06 -6.663852e-07 1.4742916e-06 -4.2472561e-06 -384.86155 0 63800 -384.86155 -384.86155 -1.1760688e-07 -1.7189277e-07 -1.1832146e-07 -6.2606418e-08 -384.86155 0 63856 -384.86155 -384.86155 3.5513778e-10 1.0357889e-09 3.7729818e-10 -3.4767373e-10 -384.86155 0 Loop time of 0.785538 on 1 procs for 695 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.861536661 -384.861550931 -384.861550931 Force two-norm initial, final = 0.0548357 2.82224e-12 Force max component initial, final = 0.036543 1.24562e-12 Final line search alpha, max atom move = 1 1.24562e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69257 | 0.69257 | 0.69257 | 0.0 | 88.16 Neigh | 0.0062711 | 0.0062711 | 0.0062711 | 0.0 | 0.80 Comm | 0.02028 | 0.02028 | 0.02028 | 0.0 | 2.58 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.09 Other | | 0.06559 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63856 -384.8579 -384.8579 11.427075 -20.858927 24.502943 30.637209 -384.8579 0 63900 -384.85791 -384.85791 5.691778 4.685684 7.9613105 4.4283395 -384.85791 0 64000 -384.85791 -384.85791 0.0034462927 0.023817398 -0.016135405 0.0026568853 -384.85791 0 64100 -384.85791 -384.85791 0.0023311935 0.00268825 0.0032654616 0.0010398689 -384.85791 0 64190 -384.85791 -384.85791 2.7763335e-05 1.819336e-05 2.9955037e-05 3.5141608e-05 -384.85791 0 Loop time of 0.460117 on 1 procs for 334 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.857899765 -384.857914163 -384.857914163 Force two-norm initial, final = 0.0543911 6.69868e-08 Force max component initial, final = 0.036842 4.22579e-08 Final line search alpha, max atom move = 1 4.22579e-08 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41071 | 0.41071 | 0.41071 | 0.0 | 89.26 Neigh | 0.0043499 | 0.0043499 | 0.0043499 | 0.0 | 0.95 Comm | 0.010437 | 0.010437 | 0.010437 | 0.0 | 2.27 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.08 Other | | 0.03418 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64190 -384.85425 -384.85425 11.481597 -20.269972 23.953728 30.761034 -384.85425 0 64200 -384.85426 -384.85426 12.751231 10.69752 10.877501 16.678671 -384.85426 0 64300 -384.85427 -384.85427 0.0052875147 0.068274163 -0.045161224 -0.0072503947 -384.85427 0 64400 -384.85427 -384.85427 -0.0026163319 0.048365979 -0.091971983 0.035757008 -384.85427 0 64495 -384.85427 -384.85427 0.0034548628 0.0023450317 0.003244705 0.0047748518 -384.85427 0 Loop time of 0.340536 on 1 procs for 305 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.85425244 -384.854266861 -384.854266861 Force two-norm initial, final = 0.05382 7.9313e-06 Force max component initial, final = 0.0369915 5.74187e-06 Final line search alpha, max atom move = 1 5.74187e-06 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29508 | 0.29508 | 0.29508 | 0.0 | 86.65 Neigh | 0.0041921 | 0.0041921 | 0.0041921 | 0.0 | 1.23 Comm | 0.0096314 | 0.0096314 | 0.0096314 | 0.0 | 2.83 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.09 Other | | 0.03124 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64495 -384.85061 -384.85061 11.494731 -19.663047 23.377474 30.769765 -384.85061 0 64500 -384.85061 -384.85061 12.697525 -10.251939 -8.4899761 56.83449 -384.85061 0 64600 -384.85062 -384.85062 1.6699061 2.5062061 1.5825855 0.9209266 -384.85062 0 64700 -384.85062 -384.85062 -0.003320262 -0.01082602 -0.0015487434 0.0024139773 -384.85062 0 64800 -384.85062 -384.85062 0.0017459347 0.0029036077 -0.00030388683 0.0026380833 -384.85062 0 64900 -384.85062 -384.85062 -5.0970756e-06 8.8924935e-07 1.3192498e-05 -2.9372975e-05 -384.85062 0 64960 -384.85062 -384.85062 -5.3693925e-07 -5.4801496e-07 -5.1629188e-07 -5.4651092e-07 -384.85062 0 Loop time of 0.496137 on 1 procs for 465 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 = -384.850608871 -384.850623215 -384.850623215 Force two-norm initial, final = 0.05313 1.16999e-09 Force max component initial, final = 0.0370025 6.59061e-10 Final line search alpha, max atom move = 1 6.59061e-10 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43202 | 0.43202 | 0.43202 | 0.0 | 87.08 Neigh | 0.0045094 | 0.0045094 | 0.0045094 | 0.0 | 0.91 Comm | 0.014003 | 0.014003 | 0.014003 | 0.0 | 2.82 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.09 Other | | 0.04503 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64960 -384.84664 -384.84664 12.825057 -17.131007 24.475388 31.13079 -384.84664 0 65000 -384.84666 -384.84666 -0.11385468 0.17379365 -0.26903366 -0.24632402 -384.84666 0 65100 -384.84666 -384.84666 -0.014713249 -0.011275145 -0.022328658 -0.010535944 -384.84666 0 65200 -384.84666 -384.84666 8.5969776e-05 8.6599744e-05 0.00010364865 6.7660934e-05 -384.84666 0 65300 -384.84666 -384.84666 -7.8220336e-08 -5.630303e-08 -6.9530946e-08 -1.0882703e-07 -384.84666 0 65395 -384.84666 -384.84666 1.6585365e-08 -2.8104777e-08 5.8765295e-08 1.9095577e-08 -384.84666 0 Loop time of 0.586312 on 1 procs for 435 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.846644156 -384.846658747 -384.846658747 Force two-norm initial, final = 0.0529088 8.82486e-11 Force max component initial, final = 0.0374373 7.06694e-11 Final line search alpha, max atom move = 1 7.06694e-11 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51322 | 0.51322 | 0.51322 | 0.0 | 87.53 Neigh | 0.0044448 | 0.0044448 | 0.0044448 | 0.0 | 0.76 Comm | 0.02803 | 0.02803 | 0.02803 | 0.0 | 4.78 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.07 Other | | 0.0401 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65395 -384.84306 -384.84306 11.350336 -18.449078 22.083542 30.416544 -384.84306 0 65400 -384.84306 -384.84306 11.593658 -10.049483 -10.762599 55.593055 -384.84306 0 65500 -384.84307 -384.84307 -0.3164755 0.081129674 -0.3980889 -0.63246727 -384.84307 0 65600 -384.84307 -384.84307 0.0035919729 0.039979684 -0.046982304 0.017778538 -384.84307 0 65700 -384.84307 -384.84307 0.0069865489 0.020554938 -0.0039264551 0.0043311634 -384.84307 0 65800 -384.84307 -384.84307 -9.3713601e-06 0.00029402162 0.00021469537 -0.00053683107 -384.84307 0 65809 -384.84307 -384.84307 -2.4965308e-05 -2.8548079e-05 -2.615824e-05 -2.0189606e-05 -384.84307 0 Loop time of 0.471276 on 1 procs for 414 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.843057573 -384.843071453 -384.843071453 Force two-norm initial, final = 0.0513517 6.16101e-08 Force max component initial, final = 0.036579 3.43339e-08 Final line search alpha, max atom move = 1 3.43339e-08 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40965 | 0.40965 | 0.40965 | 0.0 | 86.92 Neigh | 0.0038776 | 0.0038776 | 0.0038776 | 0.0 | 0.82 Comm | 0.013265 | 0.013265 | 0.013265 | 0.0 | 2.81 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.10 Other | | 0.04389 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 65809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65809 -384.83951 -384.83951 11.236018 -17.805741 21.424811 30.088983 -384.83951 0 65821 -384.83952 -384.83952 -0.35882592 -9.4366934 8.1005626 0.25965301 -384.83952 0 Loop time of 0.037055 on 1 procs for 12 steps with 116 atoms 107.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.839512893 -384.839523607 -384.839523607 Force two-norm initial, final = 0.050308 0.0151274 Force max component initial, final = 0.0361856 0.0113492 Final line search alpha, max atom move = 3.05176e-05 3.4635e-07 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028089 | 0.028089 | 0.028089 | 0.0 | 75.80 Neigh | 0.0046372 | 0.0046372 | 0.0046372 | 0.0 | 12.51 Comm | 0.0012937 | 0.0012937 | 0.0012937 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.09 Other | | 0.003001 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 65821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65821 -384.83602 -384.83602 10.71497 -25.645495 27.870348 29.920057 -384.83602 0 65900 -384.83604 -384.83604 -1.0821026 -2.1720899 0.53109794 -1.6053158 -384.83604 0 66000 -384.83604 -384.83604 0.064822287 0.27611534 0.0032696543 -0.084918128 -384.83604 0 66100 -384.83604 -384.83604 0.00018744312 -0.0075438146 -0.0040965809 0.012202725 -384.83604 0 66200 -384.83604 -384.83604 -0.00067850069 -0.00067972241 -0.00066291224 -0.00069286742 -384.83604 0 66300 -384.83604 -384.83604 0.00016917554 0.00027006766 2.8002361e-05 0.0002094566 -384.83604 0 66400 -384.83604 -384.83604 8.8479475e-05 -7.3218404e-05 7.6397545e-05 0.00026225928 -384.83604 0 66500 -384.83604 -384.83604 1.5905927e-05 -4.2798544e-05 4.1268847e-05 4.9247479e-05 -384.83604 0 66600 -384.83604 -384.83604 -5.1558549e-09 -1.9825147e-09 -1.0828944e-08 -2.6561061e-09 -384.83604 0 66700 -384.83604 -384.83604 -1.669428e-08 -4.0420475e-08 -1.6352435e-08 6.6900708e-09 -384.83604 0 66715 -384.83604 -384.83604 2.5862176e-09 3.2428054e-09 3.8748054e-09 6.410421e-10 -384.83604 0 Loop time of 0.961993 on 1 procs for 894 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 = -384.836021132 -384.836043905 -384.836043905 Force two-norm initial, final = 0.0589605 8.91153e-12 Force max component initial, final = 0.035983 4.6599e-12 Final line search alpha, max atom move = 1 4.6599e-12 Iterations, force evaluations = 894 1787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83898 | 0.83898 | 0.83898 | 0.0 | 87.21 Neigh | 0.0091596 | 0.0091596 | 0.0091596 | 0.0 | 0.95 Comm | 0.026753 | 0.026753 | 0.026753 | 0.0 | 2.78 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.10 Other | | 0.08593 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274 ave 4274 max 4274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66715 -384.83228 -384.83228 12.208527 -14.607699 21.690145 29.543134 -384.83228 0 66800 -384.8323 -384.8323 0.092556175 0.051476875 -0.049533485 0.27572513 -384.8323 0 66900 -384.8323 -384.8323 0.019606788 -0.052839815 -0.064454286 0.17611447 -384.8323 0 67000 -384.8323 -384.8323 -0.0077637508 -0.044071408 -0.0055128658 0.026293022 -384.8323 0 67100 -384.8323 -384.8323 0.0019657008 0.0016513106 0.0022762985 0.0019694934 -384.8323 0 67200 -384.8323 -384.8323 1.5770144e-08 -1.2252297e-07 1.8718337e-07 -1.7349973e-08 -384.8323 0 67253 -384.8323 -384.8323 -1.7321371e-08 -1.9411263e-08 -1.4349486e-08 -1.8203363e-08 -384.8323 0 Loop time of 0.600172 on 1 procs for 538 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.832282341 -384.832295331 -384.832295331 Force two-norm initial, final = 0.0484538 4.14332e-11 Force max component initial, final = 0.0355303 2.33463e-11 Final line search alpha, max atom move = 1 2.33463e-11 Iterations, force evaluations = 538 1075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53254 | 0.53254 | 0.53254 | 0.0 | 88.73 Neigh | 0.0044227 | 0.0044227 | 0.0044227 | 0.0 | 0.74 Comm | 0.014885 | 0.014885 | 0.014885 | 0.0 | 2.48 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.08 Other | | 0.04773 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274 ave 4274 max 4274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67253 -384.82895 -384.82895 10.602533 -15.864649 19.232317 28.43993 -384.82895 0 67300 -384.82896 -384.82896 0.064019171 -0.056593149 0.094900949 0.15374971 -384.82896 0 67400 -384.82896 -384.82896 0.012722848 0.019392837 0.020827682 -0.0020519746 -384.82896 0 67500 -384.82896 -384.82896 9.2705867e-05 0.00016336013 9.4761838e-05 1.9995631e-05 -384.82896 0 67600 -384.82896 -384.82896 6.5423705e-08 1.6287411e-07 1.9999174e-08 1.3397828e-08 -384.82896 0 67700 -384.82896 -384.82896 1.293896e-08 1.2078895e-08 1.5498117e-08 1.1239867e-08 -384.82896 0 67779 -384.82896 -384.82896 5.5202591e-10 -2.3065262e-10 1.1706143e-09 7.1611606e-10 -384.82896 0 Loop time of 0.615571 on 1 procs for 526 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.828952172 -384.828964163 -384.828964163 Force two-norm initial, final = 0.0464476 2.60761e-12 Force max component initial, final = 0.034204 1.40787e-12 Final line search alpha, max atom move = 1 1.40787e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54539 | 0.54539 | 0.54539 | 0.0 | 88.60 Neigh | 0.0040169 | 0.0040169 | 0.0040169 | 0.0 | 0.65 Comm | 0.014977 | 0.014977 | 0.014977 | 0.0 | 2.43 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.08 Other | | 0.05059 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 67779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67779 -384.82571 -384.82571 10.348484 -15.185307 18.490855 27.739905 -384.82571 0 67800 -384.82572 -384.82572 5.9857973 5.49689 7.9259783 4.5345237 -384.82572 0 67900 -384.82572 -384.82572 -0.062536387 -0.26522277 -0.25218117 0.32979478 -384.82572 0 68000 -384.82572 -384.82572 -0.0051654297 0.030844007 -0.023411307 -0.022928988 -384.82572 0 68100 -384.82572 -384.82572 -0.0086154106 -0.012723874 0.0049478862 -0.018070244 -384.82572 0 68200 -384.82572 -384.82572 -5.7969506e-06 3.4835409e-05 3.5221116e-05 -8.7447377e-05 -384.82572 0 68300 -384.82572 -384.82572 2.4895129e-07 2.7046645e-07 2.5985108e-07 2.1653634e-07 -384.82572 0 68400 -384.82572 -384.82572 -8.2544338e-09 -1.2673729e-08 -1.7466165e-10 -1.1914911e-08 -384.82572 0 68421 -384.82572 -384.82572 7.240897e-09 1.8262679e-09 1.6965393e-08 2.9310297e-09 -384.82572 0 Loop time of 0.767603 on 1 procs for 642 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.825706593 -384.825717971 -384.825717971 Force two-norm initial, final = 0.045002 2.18553e-11 Force max component initial, final = 0.0333626 2.04041e-11 Final line search alpha, max atom move = 1 2.04041e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66308 | 0.66308 | 0.66308 | 0.0 | 86.38 Neigh | 0.020472 | 0.020472 | 0.020472 | 0.0 | 2.67 Comm | 0.019409 | 0.019409 | 0.019409 | 0.0 | 2.53 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.09 Other | | 0.0638 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 68421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68421 -384.82256 -384.82256 10.063416 -14.499625 17.731779 26.958094 -384.82256 0 68500 -384.82257 -384.82257 -0.24822724 -0.24267515 -0.2108922 -0.29111439 -384.82257 0 68600 -384.82257 -384.82257 -0.010971412 -0.0057032062 -0.015040026 -0.012171005 -384.82257 0 68700 -384.82257 -384.82257 3.9589554e-06 -3.0426827e-05 -5.8408016e-05 0.00010071171 -384.82257 0 68800 -384.82257 -384.82257 1.3815488e-08 -3.107533e-08 -3.7706317e-08 1.1022811e-07 -384.82257 0 68900 -384.82257 -384.82257 1.4860815e-10 -2.4749757e-09 1.7572998e-09 1.1635004e-09 -384.82257 0 68901 -384.82257 -384.82257 1.708134e-09 3.4778737e-09 1.9102093e-09 -2.6368102e-10 -384.82257 0 Loop time of 0.687477 on 1 procs for 480 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.822555319 -384.822566039 -384.822566039 Force two-norm initial, final = 0.0434673 5.54382e-12 Force max component initial, final = 0.0324228 4.18307e-12 Final line search alpha, max atom move = 1 4.18307e-12 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62457 | 0.62457 | 0.62457 | 0.0 | 90.85 Neigh | 0.0031102 | 0.0031102 | 0.0031102 | 0.0 | 0.45 Comm | 0.014075 | 0.014075 | 0.014075 | 0.0 | 2.05 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.07 Other | | 0.04514 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 68901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68901 -384.81951 -384.81951 9.7490585 -13.808418 16.95642 26.099173 -384.81951 0 69000 -384.81952 -384.81952 -0.58670688 -0.090647618 -0.86810269 -0.80137032 -384.81952 0 69100 -384.81952 -384.81952 -0.28347444 0.11726447 -0.36209945 -0.60558834 -384.81952 0 69200 -384.81952 -384.81952 -0.055590515 0.0027424431 -0.072117174 -0.097396813 -384.81952 0 69300 -384.81952 -384.81952 -0.017258756 -0.036330928 0.015985544 -0.031430884 -384.81952 0 69400 -384.81952 -384.81952 -0.0036989336 -0.0028500592 -0.0039487383 -0.0042980034 -384.81952 0 69500 -384.81952 -384.81952 -4.1010458e-06 -5.2207141e-05 -7.1067058e-06 4.701071e-05 -384.81952 0 69557 -384.81952 -384.81952 3.8358171e-08 -5.5725424e-08 -3.1810158e-10 1.7111804e-07 -384.81952 0 Loop time of 0.726183 on 1 procs for 656 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.819507049 -384.819517076 -384.819517076 Force two-norm initial, final = 0.0418484 8.10009e-10 Force max component initial, final = 0.0313902 2.05806e-10 Final line search alpha, max atom move = 1 2.05806e-10 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64073 | 0.64073 | 0.64073 | 0.0 | 88.23 Neigh | 0.0035028 | 0.0035028 | 0.0035028 | 0.0 | 0.48 Comm | 0.019056 | 0.019056 | 0.019056 | 0.0 | 2.62 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.09 Other | | 0.0621 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69557 -384.81623 -384.81623 10.768293 -11.812581 16.888302 27.229157 -384.81623 0 69600 -384.81624 -384.81624 -0.19769058 -0.060205936 -0.51806211 -0.014803703 -384.81624 0 69700 -384.81624 -384.81624 0.13270076 -0.024645598 0.4283022 -0.0055543046 -384.81624 0 69800 -384.81624 -384.81624 0.19186535 0.17941552 0.36398591 0.032194616 -384.81624 0 69900 -384.81624 -384.81624 0.023373987 0.0020701629 0.040235324 0.027816473 -384.81624 0 70000 -384.81624 -384.81624 -0.0025909612 -0.0070681502 -0.0028232049 0.0021184715 -384.81624 0 70100 -384.81624 -384.81624 -5.5015088e-05 -6.8377226e-05 -5.7029765e-05 -3.9638272e-05 -384.81624 0 70200 -384.81624 -384.81624 -6.1793169e-06 -6.6614864e-06 -6.0116325e-06 -5.8648318e-06 -384.81624 0 70232 -384.81624 -384.81624 -3.1275104e-06 -1.3707343e-05 -5.8769487e-06 1.0201761e-05 -384.81624 0 Loop time of 1.07354 on 1 procs for 675 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.816233027 -384.816243195 -384.816243195 Force two-norm initial, final = 0.0419489 2.18791e-08 Force max component initial, final = 0.0327497 1.64871e-08 Final line search alpha, max atom move = 1 1.64871e-08 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87641 | 0.87641 | 0.87641 | 0.0 | 81.64 Neigh | 0.0015585 | 0.0015585 | 0.0015585 | 0.0 | 0.15 Comm | 0.036491 | 0.036491 | 0.036491 | 0.0 | 3.40 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.07 Other | | 0.1582 | | | 14.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4273 ave 4273 max 4273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 70232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70232 -384.81342 -384.81342 9.0111689 -12.425343 15.341637 24.117213 -384.81342 0 70300 -384.81343 -384.81343 0.11439189 -0.032066103 0.73667865 -0.36143688 -384.81343 0 70400 -384.81343 -384.81343 0.00044425466 0.0042574795 0.0059012976 -0.0088260131 -384.81343 0 70500 -384.81343 -384.81343 1.4537877e-05 2.9592211e-05 2.0148571e-05 -6.1271514e-06 -384.81343 0 70600 -384.81343 -384.81343 1.1639792e-07 1.7523772e-07 9.5672597e-08 7.8283454e-08 -384.81343 0 70675 -384.81343 -384.81343 4.7943704e-09 6.0024242e-09 3.3219296e-09 5.0587573e-09 -384.81343 0 Loop time of 0.569507 on 1 procs for 443 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.813423352 -384.813431904 -384.813431904 Force two-norm initial, final = 0.0383236 1.29974e-11 Force max component initial, final = 0.0290073 7.21977e-12 Final line search alpha, max atom move = 1 7.21977e-12 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49537 | 0.49537 | 0.49537 | 0.0 | 86.98 Neigh | 0.0027485 | 0.0027485 | 0.0027485 | 0.0 | 0.48 Comm | 0.025934 | 0.025934 | 0.025934 | 0.0 | 4.55 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.08 Other | | 0.04488 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70675 -384.81108 -384.81108 7.2433977 -12.035759 12.801494 20.964458 -384.81108 0 70700 -384.81109 -384.81109 -1.9849716 -1.3398822 -0.50305272 -4.1119798 -384.81109 0 70800 -384.81109 -384.81109 -0.14422107 -0.21165422 0.098382893 -0.3193919 -384.81109 0 70900 -384.81109 -384.81109 -0.025225296 -0.056347336 -0.039633702 0.02030515 -384.81109 0 70940 -384.81109 -384.81109 -0.0027776291 0.00082919019 -0.0040947339 -0.0050673435 -384.81109 0 Loop time of 0.292129 on 1 procs for 265 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.81107966 -384.811086743 -384.811086743 Force two-norm initial, final = 0.0337259 1.20846e-05 Force max component initial, final = 0.0252156 6.09482e-06 Final line search alpha, max atom move = 1 6.09482e-06 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25353 | 0.25353 | 0.25353 | 0.0 | 86.79 Neigh | 0.0031052 | 0.0031052 | 0.0031052 | 0.0 | 1.06 Comm | 0.0082715 | 0.0082715 | 0.0082715 | 0.0 | 2.83 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.10 Other | | 0.02687 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 70940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70940 -384.80853 -384.80853 8.1911237 -11.015554 13.678027 21.910898 -384.80853 0 71000 -384.80854 -384.80854 -0.44702787 -0.86166715 -1.3073859 0.82796942 -384.80854 0 71100 -384.80854 -384.80854 -0.093749399 0.02624529 -0.023856386 -0.2836371 -384.80854 0 71200 -384.80854 -384.80854 -0.017958794 0.0049824848 0.0015932348 -0.060452101 -384.80854 0 71300 -384.80854 -384.80854 -5.3293821e-06 -7.479221e-05 6.1801013e-05 -2.9969493e-06 -384.80854 0 71400 -384.80854 -384.80854 4.0020079e-08 -1.3913417e-08 4.0419596e-08 9.3554059e-08 -384.80854 0 71407 -384.80854 -384.80854 -1.5553502e-08 1.6519642e-09 -2.4930449e-08 -2.3382021e-08 -384.80854 0 Loop time of 0.588155 on 1 procs for 467 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.808529196 -384.80853625 -384.80853625 Force two-norm initial, final = 0.0345432 9.38409e-11 Force max component initial, final = 0.0263542 2.99861e-11 Final line search alpha, max atom move = 1 2.99861e-11 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49239 | 0.49239 | 0.49239 | 0.0 | 83.72 Neigh | 0.0027568 | 0.0027568 | 0.0027568 | 0.0 | 0.47 Comm | 0.014225 | 0.014225 | 0.014225 | 0.0 | 2.42 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.08 Other | | 0.0782 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 71407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71407 -384.80612 -384.80612 7.7578648 -10.307559 12.842692 20.738461 -384.80612 0 71500 -384.80612 -384.80612 0.074144368 0.0407917 0.15735846 0.024282948 -384.80612 0 71600 -384.80612 -384.80612 -1.6928441e-05 -0.0004339445 -7.9571549e-05 0.00046273073 -384.80612 0 71700 -384.80612 -384.80612 -8.0272814e-06 5.4273864e-06 -2.8556681e-05 -9.5254935e-07 -384.80612 0 71800 -384.80612 -384.80612 -9.7771045e-07 -1.1924944e-06 -9.5726842e-07 -7.8336855e-07 -384.80612 0 71892 -384.80612 -384.80612 -4.9900141e-09 -4.6900986e-09 -5.8852398e-09 -4.394704e-09 -384.80612 0 Loop time of 0.68216 on 1 procs for 485 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.806117713 -384.806124033 -384.806124033 Force two-norm initial, final = 0.0325814 1.0795e-11 Force max component initial, final = 0.0249443 7.0788e-12 Final line search alpha, max atom move = 1 7.0788e-12 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60474 | 0.60474 | 0.60474 | 0.0 | 88.65 Neigh | 0.0027628 | 0.0027628 | 0.0027628 | 0.0 | 0.41 Comm | 0.014522 | 0.014522 | 0.014522 | 0.0 | 2.13 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.07 Other | | 0.05954 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 71892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71892 -384.80385 -384.80385 7.3029426 -9.5965377 11.994444 19.510922 -384.80385 0 71900 -384.80385 -384.80385 0.91320257 2.0981097 0.088449516 0.55304848 -384.80385 0 72000 -384.80386 -384.80386 0.1180505 0.06845107 0.28073131 0.0049691239 -384.80386 0 72100 -384.80386 -384.80386 0.073401409 0.21687417 -0.1022267 0.10555676 -384.80386 0 72200 -384.80386 -384.80386 0.05237596 -0.013724079 0.063003816 0.10784814 -384.80386 0 72300 -384.80386 -384.80386 -0.0012296271 -0.0010114443 -0.0019919082 -0.00068552873 -384.80386 0 72400 -384.80386 -384.80386 -1.0391678e-05 0.00017358554 -0.00013312204 -7.1638537e-05 -384.80386 0 72500 -384.80386 -384.80386 -5.0078998e-07 -3.4032241e-07 -8.4496852e-07 -3.1707901e-07 -384.80386 0 72572 -384.80386 -384.80386 -8.7471713e-08 -1.4398812e-07 -6.1873982e-08 -5.6553039e-08 -384.80386 0 Loop time of 0.86447 on 1 procs for 680 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.803850088 -384.803855686 -384.803855686 Force two-norm initial, final = 0.0305577 2.01233e-10 Force max component initial, final = 0.0234681 1.73197e-10 Final line search alpha, max atom move = 1 1.73197e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75864 | 0.75864 | 0.75864 | 0.0 | 87.76 Neigh | 0.0027709 | 0.0027709 | 0.0027709 | 0.0 | 0.32 Comm | 0.019463 | 0.019463 | 0.019463 | 0.0 | 2.25 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.08 Other | | 0.08274 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 72572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72572 -384.80173 -384.80173 6.8300268 -8.8838965 11.137509 18.236468 -384.80173 0 72600 -384.80174 -384.80174 0.15180178 0.40987367 -0.38597022 0.43150189 -384.80174 0 72700 -384.80174 -384.80174 0.10237417 0.081841694 0.016768728 0.20851207 -384.80174 0 72800 -384.80174 -384.80174 0.041905175 0.065157883 0.046275534 0.014282108 -384.80174 0 72900 -384.80174 -384.80174 0.010303263 0.0086120235 -0.0018802928 0.024178057 -384.80174 0 73000 -384.80174 -384.80174 2.3473559e-06 -5.0119264e-07 -2.1238498e-06 9.6671102e-06 -384.80174 0 73032 -384.80174 -384.80174 1.0219784e-09 2.1251471e-08 -1.6522412e-08 -1.6631239e-09 -384.80174 0 Loop time of 0.546176 on 1 procs for 460 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.801731441 -384.801736337 -384.801736337 Force two-norm initial, final = 0.0284825 5.64856e-11 Force max component initial, final = 0.0219354 2.55626e-11 Final line search alpha, max atom move = 1 2.55626e-11 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47141 | 0.47141 | 0.47141 | 0.0 | 86.31 Neigh | 0.0032387 | 0.0032387 | 0.0032387 | 0.0 | 0.59 Comm | 0.013226 | 0.013226 | 0.013226 | 0.0 | 2.42 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.08 Other | | 0.05771 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73032 -384.79977 -384.79977 6.3406289 -8.1699493 10.272769 16.919066 -384.79977 0 73100 -384.79977 -384.79977 -0.11012474 -0.51069503 0.61513724 -0.43481643 -384.79977 0 73200 -384.79977 -384.79977 0.062246667 0.068061828 0.07806076 0.040617414 -384.79977 0 73300 -384.79977 -384.79977 -0.0040832537 0.0044395282 0.0035870386 -0.020276328 -384.79977 0 73400 -384.79977 -384.79977 -1.2736727e-05 0.0003996916 0.00059109574 -0.0010289975 -384.79977 0 73500 -384.79977 -384.79977 8.3473487e-09 9.6123037e-09 6.9988871e-09 8.4308554e-09 -384.79977 0 73557 -384.79977 -384.79977 1.6974738e-09 6.4587696e-10 -1.6901009e-09 6.1366454e-09 -384.79977 0 Loop time of 0.975375 on 1 procs for 525 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.799766443 -384.799770667 -384.799770667 Force two-norm initial, final = 0.0263602 1.25133e-11 Force max component initial, final = 0.020351 7.38135e-12 Final line search alpha, max atom move = 1 7.38135e-12 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89402 | 0.89402 | 0.89402 | 0.0 | 91.66 Neigh | 0.0040591 | 0.0040591 | 0.0040591 | 0.0 | 0.42 Comm | 0.014653 | 0.014653 | 0.014653 | 0.0 | 1.50 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.05 Other | | 0.06205 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73557 -384.79796 -384.79796 5.8361942 -7.4550149 9.4010438 15.562554 -384.79796 0 73600 -384.79796 -384.79796 -0.41680525 -0.27819254 -0.50119076 -0.47103246 -384.79796 0 73700 -384.79796 -384.79796 0.0049362115 0.0048511277 0.0053878447 0.0045696621 -384.79796 0 73800 -384.79796 -384.79796 8.1320585e-06 5.0073006e-05 -1.6439388e-06 -2.4032892e-05 -384.79796 0 73900 -384.79796 -384.79796 -6.8311563e-07 -3.3695161e-07 -2.2142136e-06 5.0181834e-07 -384.79796 0 74000 -384.79796 -384.79796 -1.0020285e-09 -1.490793e-08 1.58892e-08 -3.9873559e-09 -384.79796 0 74008 -384.79796 -384.79796 -6.5040757e-09 -3.1947421e-09 -5.7839466e-09 -1.0533538e-08 -384.79796 0 Loop time of 0.456058 on 1 procs for 451 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 = -384.797959336 -384.797962921 -384.797962921 Force two-norm initial, final = 0.024195 1.9431e-11 Force max component initial, final = 0.0187195 1.26702e-11 Final line search alpha, max atom move = 1 1.26702e-11 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40098 | 0.40098 | 0.40098 | 0.0 | 87.92 Neigh | 0.001545 | 0.001545 | 0.001545 | 0.0 | 0.34 Comm | 0.01259 | 0.01259 | 0.01259 | 0.0 | 2.76 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.10 Other | | 0.04039 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74008 -384.79631 -384.79631 5.3181637 -6.7393524 8.5231312 14.170712 -384.79631 0 74100 -384.79632 -384.79632 -0.14694826 -0.041718176 -0.13011507 -0.26901153 -384.79632 0 74200 -384.79632 -384.79632 -0.17268245 0.044015495 -0.35955223 -0.20251062 -384.79632 0 74300 -384.79632 -384.79632 -0.067478435 -0.096359801 -0.070421809 -0.035653694 -384.79632 0 74400 -384.79632 -384.79632 -0.0043194143 -0.019905541 0.0030572413 0.0038900571 -384.79632 0 74500 -384.79632 -384.79632 0.0023386445 -0.00029941411 0.0077662796 -0.000450932 -384.79632 0 74600 -384.79632 -384.79632 -0.00018838475 -0.00012515786 -0.00024331723 -0.00019667916 -384.79632 0 74674 -384.79632 -384.79632 -0.00011883455 -0.00014667864 -0.00015255995 -5.7265062e-05 -384.79632 0 Loop time of 0.615641 on 1 procs for 666 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.796313939 -384.796316926 -384.796316926 Force two-norm initial, final = 0.0219913 2.67871e-07 Force max component initial, final = 0.0170454 1.83509e-07 Final line search alpha, max atom move = 1 1.83509e-07 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5436 | 0.5436 | 0.5436 | 0.0 | 88.30 Neigh | 0.0015461 | 0.0015461 | 0.0015461 | 0.0 | 0.25 Comm | 0.016922 | 0.016922 | 0.016922 | 0.0 | 2.75 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.09 Other | | 0.05289 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74674 -384.79483 -384.79483 4.787859 -6.0232733 7.6396195 12.747231 -384.79483 0 74700 -384.79484 -384.79484 -0.29032518 -0.23643507 -0.33286455 -0.30167592 -384.79484 0 74800 -384.79484 -384.79484 -0.032215014 -0.015348187 -0.04809508 -0.033201776 -384.79484 0 74900 -384.79484 -384.79484 -0.0076361325 -0.0051600874 -0.0066401437 -0.011108166 -384.79484 0 75000 -384.79484 -384.79484 -0.00073561384 -0.001156357 -0.00031604865 -0.00073443589 -384.79484 0 75100 -384.79484 -384.79484 1.6204561e-07 6.7405928e-08 -3.4676726e-07 7.6549815e-07 -384.79484 0 75200 -384.79484 -384.79484 7.3652915e-09 2.0068881e-08 -1.6014651e-08 1.8041645e-08 -384.79484 0 75216 -384.79484 -384.79484 6.6571211e-09 -6.7963039e-09 1.45268e-08 1.2240867e-08 -384.79484 0 Loop time of 0.579076 on 1 procs for 542 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.794833664 -384.794836098 -384.794836098 Force two-norm initial, final = 0.0197532 2.69704e-11 Force max component initial, final = 0.0153333 1.74739e-11 Final line search alpha, max atom move = 1 1.74739e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50714 | 0.50714 | 0.50714 | 0.0 | 87.58 Neigh | 0.0015373 | 0.0015373 | 0.0015373 | 0.0 | 0.27 Comm | 0.014766 | 0.014766 | 0.014766 | 0.0 | 2.55 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.09 Other | | 0.055 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75216 -384.79352 -384.79352 4.2469741 -5.3065872 6.7516785 11.295831 -384.79352 0 75300 -384.79352 -384.79352 0.45990553 0.00054080253 1.0777834 0.30139243 -384.79352 0 75400 -384.79352 -384.79352 0.10373098 0.14238863 0.17563302 -0.0068287166 -384.79352 0 75500 -384.79352 -384.79352 0.03229388 0.059096446 0.027867963 0.0099172305 -384.79352 0 75600 -384.79352 -384.79352 0.00025999516 -0.00014209203 0.00032692226 0.00059515525 -384.79352 0 75700 -384.79352 -384.79352 0.00013247559 0.00011279781 9.8853083e-05 0.00018577586 -384.79352 0 75800 -384.79352 -384.79352 6.4674368e-07 1.2780393e-06 1.2768121e-06 -6.1462037e-07 -384.79352 0 75900 -384.79352 -384.79352 3.6447459e-11 1.5227338e-08 -8.4041379e-09 -6.7138577e-09 -384.79352 0 75926 -384.79352 -384.79352 6.4476292e-09 7.0252827e-09 6.6742597e-09 5.6433452e-09 -384.79352 0 Loop time of 0.856627 on 1 procs for 710 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.793521528 -384.79352346 -384.79352346 Force two-norm initial, final = 0.0174849 1.46258e-11 Force max component initial, final = 0.0135875 8.45071e-12 Final line search alpha, max atom move = 1 8.45071e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77376 | 0.77376 | 0.77376 | 0.0 | 90.33 Neigh | 0.001565 | 0.001565 | 0.001565 | 0.0 | 0.18 Comm | 0.019108 | 0.019108 | 0.019108 | 0.0 | 2.23 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.08 Other | | 0.06139 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75926 -384.79238 -384.79238 3.6965605 -4.5898212 5.8595334 9.8199692 -384.79238 0 76000 -384.79238 -384.79238 -0.059515262 -0.05116261 -0.064750173 -0.062633002 -384.79238 0 76100 -384.79238 -384.79238 -0.0001287342 -0.001972831 -0.00017055215 0.0017571805 -384.79238 0 76200 -384.79238 -384.79238 -2.9720032e-07 -2.1238542e-06 -7.5639491e-07 1.9886481e-06 -384.79238 0 76300 -384.79238 -384.79238 1.0787926e-08 4.9851016e-09 2.053304e-08 6.8456368e-09 -384.79238 0 76392 -384.79238 -384.79238 -7.5169226e-09 -9.6528996e-09 -6.6599696e-09 -6.2378986e-09 -384.79238 0 Loop time of 0.550514 on 1 procs for 466 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.792380164 -384.792381648 -384.792381648 Force two-norm initial, final = 0.0151907 1.62109e-11 Force max component initial, final = 0.0118123 1.16115e-11 Final line search alpha, max atom move = 1 1.16115e-11 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49259 | 0.49259 | 0.49259 | 0.0 | 89.48 Neigh | 0.0022159 | 0.0022159 | 0.0022159 | 0.0 | 0.40 Comm | 0.013206 | 0.013206 | 0.013206 | 0.0 | 2.40 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.10 Other | | 0.04188 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76392 -384.79141 -384.79141 3.1380546 -3.8729884 4.9639893 8.323163 -384.79141 0 76400 -384.79141 -384.79141 0.68280785 0.79851705 0.58112222 0.66878428 -384.79141 0 76500 -384.79141 -384.79141 0.023559686 0.025065232 0.045033447 0.00058037846 -384.79141 0 76600 -384.79141 -384.79141 0.043500587 0.01062045 0.14509276 -0.025211451 -384.79141 0 76700 -384.79141 -384.79141 0.0025672242 0.00049994649 -0.0046997333 0.011901459 -384.79141 0 76800 -384.79141 -384.79141 5.4524827e-05 0.00034938054 -0.00026813215 8.2326084e-05 -384.79141 0 76900 -384.79141 -384.79141 -1.6491874e-07 -1.5454483e-07 -1.9187398e-07 -1.483374e-07 -384.79141 0 77000 -384.79141 -384.79141 -9.4517501e-10 -9.3992837e-09 -1.4020885e-09 7.9658472e-09 -384.79141 0 77032 -384.79141 -384.79141 -3.9112521e-09 -4.5623284e-09 -3.1795083e-09 -3.9919195e-09 -384.79141 0 Loop time of 0.627094 on 1 procs for 640 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.791411828 -384.791412922 -384.791412922 Force two-norm initial, final = 0.0128748 9.26122e-12 Force max component initial, final = 0.0100119 5.48806e-12 Final line search alpha, max atom move = 1 5.48806e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55025 | 0.55025 | 0.55025 | 0.0 | 87.75 Neigh | 0.0019608 | 0.0019608 | 0.0019608 | 0.0 | 0.31 Comm | 0.017708 | 0.017708 | 0.017708 | 0.0 | 2.82 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.10 Other | | 0.05641 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77032 -384.79062 -384.79062 2.5727835 -3.1561825 4.0656746 6.8088585 -384.79062 0 77100 -384.79062 -384.79062 -0.0078922531 -0.14359771 -0.01365603 0.13357698 -384.79062 0 77191 -384.79062 -384.79062 -4.4989451e-05 -9.3962791e-05 -0.0005862872 0.00054528164 -384.79062 0 Loop time of 0.144825 on 1 procs for 159 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 = -384.790618411 -384.790619177 -384.790619177 Force two-norm initial, final = 0.0105418 1.67315e-06 Force max component initial, final = 0.00819037 7.05245e-07 Final line search alpha, max atom move = 1 7.05245e-07 Iterations, force evaluations = 159 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12733 | 0.12733 | 0.12733 | 0.0 | 87.92 Neigh | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.60 Comm | 0.0040214 | 0.0040214 | 0.0040214 | 0.0 | 2.78 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.10 Other | | 0.01244 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77191 -384.79 -384.79 2.0010558 -2.4399585 3.1624805 5.2806454 -384.79 0 77200 -384.79 -384.79 -0.10737234 -0.60967062 1.3677232 -1.0801697 -384.79 0 77300 -384.79 -384.79 0.097167291 0.15463888 0.058784933 0.078078056 -384.79 0 77400 -384.79 -384.79 0.0018545024 0.029891148 0.0118913 -0.03621894 -384.79 0 77500 -384.79 -384.79 -0.0010361877 -0.0014122991 0.006747584 -0.0084438481 -384.79 0 77600 -384.79 -384.79 0.00099323245 0.00099023288 0.00095564744 0.001033817 -384.79 0 77700 -384.79 -384.79 3.5757696e-09 -5.5019563e-08 5.9984996e-08 5.7618762e-09 -384.79 0 77787 -384.79 -384.79 -1.2398819e-09 -2.3068618e-09 -4.1755321e-09 2.7627483e-09 -384.79 0 Loop time of 0.604695 on 1 procs for 596 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790001445 -384.790001945 -384.790001945 Force two-norm initial, final = 0.00819631 1.05912e-11 Force max component initial, final = 0.00635211 5.02276e-12 Final line search alpha, max atom move = 1 5.02276e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53902 | 0.53902 | 0.53902 | 0.0 | 89.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015581 | 0.015581 | 0.015581 | 0.0 | 2.58 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.09 Other | | 0.04941 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77787 -384.78923 -384.78923 2.7866107 -1.1987544 5.3310726 4.227514 -384.78923 0 77800 -384.78923 -384.78923 -0.13204703 -0.12611213 -0.27313876 0.0031097997 -384.78923 0 77900 -384.78923 -384.78923 -0.080961348 0.071431529 -0.10485303 -0.20946254 -384.78923 0 78000 -384.78923 -384.78923 -0.049675732 -0.15610492 0.0069856913 9.2030938e-05 -384.78923 0 78100 -384.78923 -384.78923 -0.018165292 0.00084432922 -0.027762774 -0.027577433 -384.78923 0 78200 -384.78923 -384.78923 -0.00063866725 -0.00039024591 -0.00091914077 -0.00060661508 -384.78923 0 78300 -384.78923 -384.78923 -6.8352484e-09 9.7348331e-08 -1.0641446e-07 -1.1439618e-08 -384.78923 0 78331 -384.78923 -384.78923 3.7559904e-09 -1.7259025e-08 5.2852181e-09 2.3241778e-08 -384.78923 0 Loop time of 0.59367 on 1 procs for 544 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789225965 -384.789226302 -384.789226302 Force two-norm initial, final = 0.00845765 4.20905e-11 Force max component initial, final = 0.00641278 2.79577e-11 Final line search alpha, max atom move = 1 2.79577e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52809 | 0.52809 | 0.52809 | 0.0 | 88.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015715 | 0.015715 | 0.015715 | 0.0 | 2.65 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.03 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.09 Other | | 0.0492 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78331 -384.78897 -384.78897 0.83218298 -1.0065783 1.315358 2.1877692 -384.78897 0 78400 -384.78897 -384.78897 -0.022538884 -0.0038140941 -0.030946819 -0.03285574 -384.78897 0 78500 -384.78897 -384.78897 -0.072566493 -0.090799974 -0.039005646 -0.087893859 -384.78897 0 78526 -384.78897 -384.78897 -0.060942505 -0.026892813 -0.085576276 -0.070358428 -384.78897 0 Loop time of 0.208506 on 1 procs for 195 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.788969769 -384.788969939 -384.788969939 Force two-norm initial, final = 0.00349003 0.000137819 Force max component initial, final = 0.00263169 0.000102941 Final line search alpha, max atom move = 1 0.000102941 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18308 | 0.18308 | 0.18308 | 0.0 | 87.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058513 | 0.0058513 | 0.0058513 | 0.0 | 2.81 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.10 Other | | 0.01932 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78526 -384.78924 -384.78924 -1.1944845 -0.84085621 -2.8122053 0.069608131 -384.78924 0 78600 -384.78924 -384.78924 0.0019810329 0.0171963 0.030599603 -0.041852804 -384.78924 0 78700 -384.78924 -384.78924 0.0033865941 -0.0073071453 0.0073022002 0.010164727 -384.78924 0 78800 -384.78924 -384.78924 0.00016667943 2.9172098e-05 0.00015826719 0.00031259901 -384.78924 0 78900 -384.78924 -384.78924 6.6456541e-06 5.0238807e-06 5.462563e-06 9.4505187e-06 -384.78924 0 78969 -384.78924 -384.78924 -2.2217713e-09 -5.7277854e-09 -4.3615697e-09 3.4240413e-09 -384.78924 0 Loop time of 0.588185 on 1 procs for 443 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789236219 -384.789236372 -384.789236372 Force two-norm initial, final = 0.00369186 1.86076e-11 Force max component initial, final = 0.00338284 6.89001e-12 Final line search alpha, max atom move = 1 6.89001e-12 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49748 | 0.49748 | 0.49748 | 0.0 | 84.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023308 | 0.023308 | 0.023308 | 0.0 | 3.96 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.07 Other | | 0.06693 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78969 -384.789 -384.789 1.0217936 0.94910727 2.5489197 -0.43264635 -384.789 0 79000 -384.789 -384.789 -0.11623283 -0.080669039 -0.12033851 -0.14769094 -384.789 0 79100 -384.789 -384.789 -0.10509603 -0.077214165 -0.16469309 -0.073380825 -384.789 0 79200 -384.789 -384.789 -0.010088373 -0.0054350663 -0.011040587 -0.013789467 -384.789 0 79300 -384.789 -384.789 -0.00049562895 -0.00026067319 -0.00097687866 -0.00024933501 -384.789 0 79301 -384.789 -384.789 6.0662023e-05 -2.2194715e-05 0.00011855981 8.5620975e-05 -384.789 0 Loop time of 0.533468 on 1 procs for 332 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789004492 -384.789004647 -384.789004647 Force two-norm initial, final = 0.00348388 4.71377e-07 Force max component initial, final = 0.00306612 1.42617e-07 Final line search alpha, max atom move = 1 1.42617e-07 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49781 | 0.49781 | 0.49781 | 0.0 | 93.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084538 | 0.0084538 | 0.0084538 | 0.0 | 1.58 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.05 Other | | 0.02685 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79301 -384.78929 -384.78929 -0.94021527 1.1410895 -1.4841531 -2.4775822 -384.78929 0 79400 -384.78929 -384.78929 -0.010079406 -0.084583894 0.066174018 -0.011828341 -384.78929 0 79500 -384.78929 -384.78929 -0.0009853285 -0.00016903204 -0.001855825 -0.00093112849 -384.78929 0 79600 -384.78929 -384.78929 -1.8346831e-05 -6.0892916e-05 -8.9213535e-06 1.4773776e-05 -384.78929 0 79700 -384.78929 -384.78929 6.8282258e-09 3.0042764e-08 2.4084619e-07 -2.5040428e-07 -384.78929 0 79783 -384.78929 -384.78929 7.2557904e-09 5.6345315e-09 2.0338068e-08 -4.2052284e-09 -384.78929 0 Loop time of 0.522289 on 1 procs for 482 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789294556 -384.789294746 -384.789294746 Force two-norm initial, final = 0.00392186 2.61861e-11 Force max component initial, final = 0.00298032 2.44649e-11 Final line search alpha, max atom move = 1 2.44649e-11 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46829 | 0.46829 | 0.46829 | 0.0 | 89.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012654 | 0.012654 | 0.012654 | 0.0 | 2.42 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.09 Other | | 0.04082 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79783 -384.7901 -384.7901 -2.8943114 1.3330988 -5.5015006 -4.5145324 -384.7901 0 79800 -384.7901 -384.7901 -0.0076475103 -0.064432626 -0.093855267 0.13534536 -384.7901 0 79900 -384.7901 -384.7901 0.01099845 0.027991471 0.00074058599 0.0042632921 -384.7901 0 80000 -384.7901 -384.7901 0.022986772 0.020916929 0.044757104 0.0032862842 -384.7901 0 80100 -384.7901 -384.7901 0.00044414245 -0.0010871217 0.0020600291 0.0003595199 -384.7901 0 80200 -384.7901 -384.7901 8.1627971e-06 1.3185836e-06 2.6830492e-06 2.0486758e-05 -384.7901 0 80300 -384.7901 -384.7901 4.2261804e-08 5.3611906e-08 9.8048004e-09 6.3368704e-08 -384.7901 0 80321 -384.7901 -384.7901 3.5535504e-09 3.733837e-09 4.3228321e-09 2.6039823e-09 -384.7901 0 Loop time of 0.594399 on 1 procs for 538 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790104522 -384.790104896 -384.790104896 Force two-norm initial, final = 0.00886554 7.87955e-12 Force max component initial, final = 0.00661782 5.19999e-12 Final line search alpha, max atom move = 1 5.19999e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50285 | 0.50285 | 0.50285 | 0.0 | 84.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014841 | 0.014841 | 0.014841 | 0.0 | 2.50 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.09 Other | | 0.07603 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80321 -384.79076 -384.79076 -2.1082863 2.5706458 -3.3326385 -5.5628663 -384.79076 0 80400 -384.79076 -384.79076 -0.0010704742 -0.0090326519 -0.012428152 0.018249381 -384.79076 0 80500 -384.79076 -384.79076 7.282929e-05 0.00034678356 0.00027071854 -0.00039901424 -384.79076 0 80600 -384.79076 -384.79076 -4.6276248e-06 -4.4644052e-06 -1.5556881e-05 6.1384119e-06 -384.79076 0 80700 -384.79076 -384.79076 -2.2230195e-08 -7.0185716e-07 -2.4165851e-06 3.0517517e-06 -384.79076 0 80794 -384.79076 -384.79076 -8.4139594e-09 -5.2389495e-09 -1.1399817e-08 -8.6031116e-09 -384.79076 0 Loop time of 0.440279 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 = -384.790755008 -384.790755553 -384.790755553 Force two-norm initial, final = 0.00862998 2.29093e-11 Force max component initial, final = 0.00669161 1.37129e-11 Final line search alpha, max atom move = 1 1.37129e-11 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38865 | 0.38865 | 0.38865 | 0.0 | 88.27 Neigh | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.17 Comm | 0.012396 | 0.012396 | 0.012396 | 0.0 | 2.82 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.02 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.09 Other | | 0.03802 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80794 -384.79158 -384.79158 -2.6756257 3.2854089 -4.2277551 -7.0845308 -384.79158 0 80800 -384.79158 -384.79158 -5.2403068 -3.1684557 -4.3490423 -8.2034222 -384.79158 0 80900 -384.79158 -384.79158 -0.013181863 0.040981473 -0.041981918 -0.038545144 -384.79158 0 81000 -384.79158 -384.79158 -0.033502881 0.017534471 -0.045463978 -0.072579137 -384.79158 0 81100 -384.79158 -384.79158 -0.0033924507 -0.0058053998 -0.00070092103 -0.0036710314 -384.79158 0 81200 -384.79158 -384.79158 0.0003629294 0.0017726599 0.001214238 -0.0018981097 -384.79158 0 81300 -384.79158 -384.79158 8.4332636e-08 1.7838714e-07 -2.7473656e-08 1.0208442e-07 -384.79158 0 81332 -384.79158 -384.79158 4.9649858e-09 6.6926403e-09 6.6814072e-09 1.52091e-09 -384.79158 0 Loop time of 0.861833 on 1 procs for 538 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.791581642 -384.791582463 -384.791582463 Force two-norm initial, final = 0.0109647 1.74803e-11 Force max component initial, final = 0.008522 8.05051e-12 Final line search alpha, max atom move = 1 8.05051e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7694 | 0.7694 | 0.7694 | 0.0 | 89.27 Neigh | 0.0015352 | 0.0015352 | 0.0015352 | 0.0 | 0.18 Comm | 0.015066 | 0.015066 | 0.015066 | 0.0 | 1.75 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.06 Other | | 0.07518 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 81332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81332 -384.79258 -384.79258 -3.2379854 3.9992701 -5.122255 -8.5909713 -384.79258 0 81400 -384.79258 -384.79258 0.45940888 0.45022321 0.018199994 0.90980344 -384.79258 0 81500 -384.79258 -384.79258 -0.017219995 -0.013141242 -0.067634529 0.029115784 -384.79258 0 81600 -384.79258 -384.79258 -0.028025056 -0.016200883 -0.0043781184 -0.063496165 -384.79258 0 81700 -384.79258 -384.79258 -0.00044086407 0.0035817578 6.2436562e-05 -0.0049667866 -384.79258 0 81800 -384.79258 -384.79258 4.0391669e-06 9.8232935e-06 -3.056544e-06 5.3507513e-06 -384.79258 0 81825 -384.79258 -384.79258 -6.0959997e-09 -8.0564969e-09 -2.9761524e-09 -7.25535e-09 -384.79258 0 Loop time of 0.695495 on 1 procs for 493 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.792582865 -384.792584026 -384.792584026 Force two-norm initial, final = 0.0132867 5.37808e-11 Force max component initial, final = 0.0103341 1.20934e-11 Final line search alpha, max atom move = 0.5 6.04672e-12 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58143 | 0.58143 | 0.58143 | 0.0 | 83.60 Neigh | 0.0023961 | 0.0023961 | 0.0023961 | 0.0 | 0.34 Comm | 0.026841 | 0.026841 | 0.026841 | 0.0 | 3.86 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.08 Other | | 0.0842 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 81825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81825 -384.79376 -384.79376 -3.7930191 4.7126064 -6.0132569 -10.078407 -384.79376 0 81900 -384.79376 -384.79376 0.30909284 0.63568392 -0.071170109 0.36276472 -384.79376 0 82000 -384.79376 -384.79376 0.039669254 0.06234151 -0.10381444 0.16048069 -384.79376 0 82019 -384.79376 -384.79376 -0.011065843 0.0069707239 -0.0083555747 -0.031812678 -384.79376 0 Loop time of 0.395873 on 1 procs for 194 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.793756719 -384.79375828 -384.79375828 Force two-norm initial, final = 0.0155894 4.84443e-05 Force max component initial, final = 0.0121232 3.82674e-05 Final line search alpha, max atom move = 1 3.82674e-05 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34495 | 0.34495 | 0.34495 | 0.0 | 87.14 Neigh | 0.0021317 | 0.0021317 | 0.0021317 | 0.0 | 0.54 Comm | 0.018204 | 0.018204 | 0.018204 | 0.0 | 4.60 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.05 Other | | 0.03036 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4273 ave 4273 max 4273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 82019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82019 -384.7951 -384.7951 -4.3505054 5.4322706 -6.9085031 -11.575284 -384.7951 0 82100 -384.7951 -384.7951 0.1654931 -0.55009207 -0.0075827915 1.0541542 -384.7951 0 82200 -384.7951 -384.7951 -0.044759714 -0.076245495 -0.10583973 0.047806083 -384.7951 0 82300 -384.7951 -384.7951 0.0045514804 0.026313876 -0.035260783 0.022601348 -384.7951 0 82400 -384.7951 -384.7951 6.5232516e-06 8.168654e-06 5.1096489e-06 6.2914518e-06 -384.7951 0 82500 -384.7951 -384.7951 -2.6337737e-08 4.3490254e-09 -6.7632265e-08 -1.5729971e-08 -384.7951 0 82562 -384.7951 -384.7951 -2.5704132e-09 -5.9389563e-10 -3.2958079e-09 -3.8215361e-09 -384.7951 0 Loop time of 1.07177 on 1 procs for 543 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.795100875 -384.795102895 -384.795102895 Force two-norm initial, final = 0.0179065 7.22361e-12 Force max component initial, final = 0.0139237 4.5969e-12 Final line search alpha, max atom move = 1 4.5969e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92658 | 0.92658 | 0.92658 | 0.0 | 86.45 Neigh | 0.002651 | 0.002651 | 0.002651 | 0.0 | 0.25 Comm | 0.027781 | 0.027781 | 0.027781 | 0.0 | 2.59 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.05 Other | | 0.1141 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4273 ave 4273 max 4273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 82562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82562 -384.79661 -384.79661 -4.8758973 6.1372805 -7.7823022 -12.98267 -384.79661 0 82600 -384.79661 -384.79661 -0.43820065 0.16433178 0.15939587 -1.6383296 -384.79661 0 82700 -384.79662 -384.79662 -0.050465618 -0.24525683 -0.084062808 0.17792279 -384.79662 0 82725 -384.79662 -384.79662 0.057714271 0.062433577 0.0016511426 0.10905809 -384.79662 0 Loop time of 0.165823 on 1 procs for 163 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.796612631 -384.796615158 -384.796615158 Force two-norm initial, final = 0.020119 0.00016573 Force max component initial, final = 0.0156166 0.000131184 Final line search alpha, max atom move = 1 0.000131184 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14344 | 0.14344 | 0.14344 | 0.0 | 86.50 Neigh | 0.0022981 | 0.0022981 | 0.0022981 | 0.0 | 1.39 Comm | 0.0047562 | 0.0047562 | 0.0047562 | 0.0 | 2.87 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.10 Other | | 0.01513 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 82725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82725 -384.79829 -384.79829 -5.3433327 6.9107567 -8.6573492 -14.283406 -384.79829 0 82800 -384.79829 -384.79829 -0.28826437 -1.0088755 0.65974774 -0.51566535 -384.79829 0 82900 -384.79829 -384.79829 0.23490028 0.42437277 -0.01867696 0.29900502 -384.79829 0 83000 -384.79829 -384.79829 0.11056836 0.12428906 0.16117989 0.046236128 -384.79829 0 83100 -384.79829 -384.79829 0.0029330561 0.003067857 0.0033998598 0.0023314515 -384.79829 0 83136 -384.79829 -384.79829 0.0097958244 0.0068753039 0.013665299 0.0088468706 -384.79829 0 Loop time of 0.485037 on 1 procs for 411 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.79828888 -384.798291984 -384.798291984 Force two-norm initial, final = 0.0222644 2.12851e-05 Force max component initial, final = 0.0171811 1.64376e-05 Final line search alpha, max atom move = 1 1.64376e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4318 | 0.4318 | 0.4318 | 0.0 | 89.02 Neigh | 0.0016301 | 0.0016301 | 0.0016301 | 0.0 | 0.34 Comm | 0.012037 | 0.012037 | 0.012037 | 0.0 | 2.48 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.08 Other | | 0.03908 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 83136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83136 -384.80013 -384.80013 -5.9037725 7.5653576 -9.5160611 -15.760614 -384.80013 0 83200 -384.80013 -384.80013 0.0036052624 -0.77996242 -0.18827276 0.97905097 -384.80013 0 83300 -384.80013 -384.80013 -0.046188948 0.31900272 -0.27239313 -0.18517643 -384.80013 0 83398 -384.80013 -384.80013 -0.034031941 0.0063452519 -0.058063936 -0.050377138 -384.80013 0 Loop time of 0.461437 on 1 procs for 262 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.800126177 -384.800129869 -384.800129869 Force two-norm initial, final = 0.024507 9.65149e-05 Force max component initial, final = 0.0189578 6.98428e-05 Final line search alpha, max atom move = 1 6.98428e-05 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39784 | 0.39784 | 0.39784 | 0.0 | 86.22 Neigh | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.24 Comm | 0.0077326 | 0.0077326 | 0.0077326 | 0.0 | 1.68 Output | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.01 Modify | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.06 Other | | 0.05446 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83398 -384.80212 -384.80212 -6.4460539 8.2737012 -10.451655 -17.160208 -384.80212 0 83400 -384.80212 -384.80212 -1.971996 -2.5785295 -3.2639318 -0.073526793 -384.80212 0 83500 -384.80212 -384.80212 0.37959209 0.34521102 0.63839308 0.15517217 -384.80212 0 83600 -384.80212 -384.80212 0.037747223 -0.011062011 0.013005952 0.11129773 -384.80212 0 83700 -384.80212 -384.80212 0.024756572 0.10929574 -0.07183025 0.036804224 -384.80212 0 83800 -384.80212 -384.80212 -0.0038471364 -0.004440251 -0.0047824621 -0.0023186962 -384.80212 0 83900 -384.80212 -384.80212 -8.0995942e-06 -1.5479069e-05 -1.9741477e-05 1.0921764e-05 -384.80212 0 83998 -384.80212 -384.80212 -1.4754389e-08 -1.3394493e-08 -1.597914e-08 -1.4889535e-08 -384.80212 0 Loop time of 0.660465 on 1 procs for 600 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 = -384.802120577 -384.802124917 -384.802124917 Force two-norm initial, final = 0.026744 3.58398e-11 Force max component initial, final = 0.0206412 1.92205e-11 Final line search alpha, max atom move = 1 1.92205e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5795 | 0.5795 | 0.5795 | 0.0 | 87.74 Neigh | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.16 Comm | 0.018494 | 0.018494 | 0.018494 | 0.0 | 2.80 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.10 Other | | 0.06066 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274 ave 4274 max 4274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83998 -384.80427 -384.80427 -6.8950097 8.9748072 -11.249906 -18.40993 -384.80427 0 84000 -384.80427 -384.80427 -2.1218831 -2.7697047 -3.5124686 -0.083476111 -384.80427 0 84100 -384.80427 -384.80427 -0.20149538 0.072607622 0.50053854 -1.1776323 -384.80427 0 84200 -384.80427 -384.80427 0.03020665 -0.0053612063 0.035831751 0.060149406 -384.80427 0 84300 -384.80427 -384.80427 -0.012916536 -0.013285019 0.014342317 -0.039806906 -384.80427 0 84400 -384.80427 -384.80427 -0.00016661114 2.0938612e-05 1.4219255e-05 -0.00053499127 -384.80427 0 84500 -384.80427 -384.80427 -4.4174876e-08 -5.3999223e-08 4.4333622e-08 -1.2285903e-07 -384.80427 0 84548 -384.80427 -384.80427 -5.9208869e-09 1.2741565e-08 -6.3114952e-09 -2.419273e-08 -384.80427 0 Loop time of 0.695791 on 1 procs for 550 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.804267784 -384.804272796 -384.804272796 Force two-norm initial, final = 0.0287592 3.41569e-11 Force max component initial, final = 0.0221442 2.91002e-11 Final line search alpha, max atom move = 1 2.91002e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60532 | 0.60532 | 0.60532 | 0.0 | 87.00 Neigh | 0.001919 | 0.001919 | 0.001919 | 0.0 | 0.28 Comm | 0.032809 | 0.032809 | 0.032809 | 0.0 | 4.72 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.09 Other | | 0.05499 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274 ave 4274 max 4274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 84548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84548 -384.80656 -384.80656 -7.3610778 9.6805695 -12.097867 -19.665936 -384.80656 0 84600 -384.80657 -384.80657 0.6674174 -1.1353897 2.3874672 0.75017469 -384.80657 0 84700 -384.80657 -384.80657 0.13544056 0.027131835 0.48027099 -0.10108115 -384.80657 0 84800 -384.80657 -384.80657 0.02559946 -0.044605381 0.04786003 0.07354373 -384.80657 0 84900 -384.80657 -384.80657 0.0053695153 0.021175337 0.0066914289 -0.01175822 -384.80657 0 85000 -384.80657 -384.80657 2.5741811e-06 2.5749439e-06 3.0434988e-06 2.1041006e-06 -384.80657 0 85100 -384.80657 -384.80657 4.5939794e-10 -9.1335176e-10 8.209956e-10 1.47055e-09 -384.80657 0 85108 -384.80657 -384.80657 6.6130916e-10 1.0923135e-10 -6.5378577e-10 2.5284819e-09 -384.80657 0 Loop time of 0.614669 on 1 procs for 560 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 = -384.806563029 -384.806568744 -384.806568744 Force two-norm initial, final = 0.0308079 9.28758e-12 Force max component initial, final = 0.0236547 3.04136e-12 Final line search alpha, max atom move = 1 3.04136e-12 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5405 | 0.5405 | 0.5405 | 0.0 | 87.93 Neigh | 0.0020928 | 0.0020928 | 0.0020928 | 0.0 | 0.34 Comm | 0.01673 | 0.01673 | 0.01673 | 0.0 | 2.72 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.09 Other | | 0.05466 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 85108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85108 -384.809 -384.809 -7.8079628 10.384548 -12.935647 -20.872789 -384.809 0 85200 -384.80901 -384.80901 0.66889481 -0.1274923 1.081476 1.0527007 -384.80901 0 85300 -384.80901 -384.80901 0.022304323 0.004590083 0.058674727 0.0036481592 -384.80901 0 85400 -384.80901 -384.80901 0.0016679619 -0.0042201854 0.0042532767 0.0049707944 -384.80901 0 85430 -384.80901 -384.80901 0.001567708 0.00023553554 0.0018497913 0.0026177973 -384.80901 0 Loop time of 0.679937 on 1 procs for 322 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.809001108 -384.809007546 -384.809007546 Force two-norm initial, final = 0.032802 3.90001e-06 Force max component initial, final = 0.0251061 3.14876e-06 Final line search alpha, max atom move = 1 3.14876e-06 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56054 | 0.56054 | 0.56054 | 0.0 | 82.44 Neigh | 0.0019403 | 0.0019403 | 0.0019403 | 0.0 | 0.29 Comm | 0.030411 | 0.030411 | 0.030411 | 0.0 | 4.47 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.05 Other | | 0.08664 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 85430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85430 -384.81124 -384.81124 -6.8676652 11.399962 -12.05259 -19.950367 -384.81124 0 85500 -384.81124 -384.81124 -0.081184653 0.32636459 -0.60333075 0.033412199 -384.81124 0 85600 -384.81124 -384.81124 -0.0075968302 -0.017234263 0.010542754 -0.016098982 -384.81124 0 85700 -384.81124 -384.81124 -4.0968876e-06 1.1080637e-05 -1.3050717e-05 -1.0320584e-05 -384.81124 0 85800 -384.81124 -384.81124 9.6552763e-07 9.5877628e-07 9.8365995e-07 9.5414666e-07 -384.81124 0 85871 -384.81124 -384.81124 -6.5770944e-09 -1.0145967e-08 -3.2340663e-09 -6.3512499e-09 -384.81124 0 Loop time of 0.407508 on 1 procs for 441 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 = -384.811237763 -384.811244242 -384.811244242 Force two-norm initial, final = 0.0320015 1.5406e-11 Force max component initial, final = 0.0239963 1.22032e-11 Final line search alpha, max atom move = 1 1.22032e-11 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35811 | 0.35811 | 0.35811 | 0.0 | 87.88 Neigh | 0.002306 | 0.002306 | 0.002306 | 0.0 | 0.57 Comm | 0.011437 | 0.011437 | 0.011437 | 0.0 | 2.81 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.02 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.09 Other | | 0.0352 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 85871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85871 -384.81395 -384.81395 -8.6549387 11.783122 -14.598933 -23.149005 -384.81395 0 85900 -384.81395 -384.81395 -0.77147614 -0.73978426 -0.97026793 -0.60437624 -384.81395 0 86000 -384.81395 -384.81395 0.0017345707 -0.0060635833 0.006582577 0.0046847183 -384.81395 0 86100 -384.81395 -384.81395 -1.4165644e-05 0.00029369295 0.00010672475 -0.00044291463 -384.81395 0 86200 -384.81395 -384.81395 3.1849668e-05 -6.9498194e-05 -0.00012903012 0.00029407732 -384.81395 0 86300 -384.81395 -384.81395 1.9589719e-08 1.6589978e-08 1.9042734e-08 2.3136447e-08 -384.81395 0 86323 -384.81395 -384.81395 -2.9111113e-09 -2.9987075e-09 -3.1904948e-09 -2.5441317e-09 -384.81395 0 Loop time of 0.499951 on 1 procs for 452 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.81394628 -384.813954201 -384.813954201 Force two-norm initial, final = 0.0366443 6.86073e-12 Force max component initial, final = 0.0278434 3.8375e-12 Final line search alpha, max atom move = 1 3.8375e-12 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42886 | 0.42886 | 0.42886 | 0.0 | 85.78 Neigh | 0.0027471 | 0.0027471 | 0.0027471 | 0.0 | 0.55 Comm | 0.012446 | 0.012446 | 0.012446 | 0.0 | 2.49 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.10 Other | | 0.05532 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86323 -384.81678 -384.81678 -9.0383134 12.478356 -15.404459 -24.188837 -384.81678 0 86400 -384.81679 -384.81679 -0.58489469 -0.045930618 -0.3313713 -1.3773821 -384.81679 0 86500 -384.81679 -384.81679 0.0001374738 -0.00022979371 -6.587692e-05 0.00070809204 -384.81679 0 86600 -384.81679 -384.81679 3.9491443e-06 1.2789049e-05 1.2414276e-06 -2.1830436e-06 -384.81679 0 86700 -384.81679 -384.81679 5.9973772e-08 5.051233e-08 5.8382038e-08 7.1026949e-08 -384.81679 0 86785 -384.81679 -384.81679 9.3358373e-09 6.5717163e-09 2.2921468e-10 2.1206581e-08 -384.81679 0 Loop time of 0.565833 on 1 procs for 462 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.816779816 -384.816788475 -384.816788475 Force two-norm initial, final = 0.0384542 2.70126e-11 Force max component initial, final = 0.0290937 2.55071e-11 Final line search alpha, max atom move = 1 2.55071e-11 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5095 | 0.5095 | 0.5095 | 0.0 | 90.04 Neigh | 0.0032229 | 0.0032229 | 0.0032229 | 0.0 | 0.57 Comm | 0.012628 | 0.012628 | 0.012628 | 0.0 | 2.23 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.08 Other | | 0.03996 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86785 -384.82008 -384.82008 -10.791955 11.849925 -16.939649 -27.286143 -384.82008 0 86800 -384.82009 -384.82009 -0.45232348 -0.239072 -0.28878647 -0.82911199 -384.82009 0 86900 -384.82009 -384.82009 -0.038151693 0.019351339 -0.048637838 -0.085168579 -384.82009 0 87000 -384.82009 -384.82009 -0.0037958423 -0.021150432 1.6938225e-05 0.0097459671 -384.82009 0 87100 -384.82009 -384.82009 0.0042346192 0.0041712105 0.0018729929 0.0066596541 -384.82009 0 87185 -384.82009 -384.82009 -0.00012292414 -0.00010225568 -0.00010595548 -0.00016056127 -384.82009 0 Loop time of 0.432529 on 1 procs for 400 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.820076505 -384.820086782 -384.820086782 Force two-norm initial, final = 0.0420499 2.62684e-07 Force max component initial, final = 0.0328187 1.93119e-07 Final line search alpha, max atom move = 1 1.93119e-07 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38367 | 0.38367 | 0.38367 | 0.0 | 88.70 Neigh | 0.0031278 | 0.0031278 | 0.0031278 | 0.0 | 0.72 Comm | 0.010888 | 0.010888 | 0.010888 | 0.0 | 2.52 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.09 Other | | 0.03435 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 87185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87185 -384.82315 -384.82315 -9.7592766 13.84442 -16.997076 -26.125174 -384.82315 0 87200 -384.82315 -384.82315 -1.3031554 -2.1457493 0.20780634 -1.9715231 -384.82315 0 87300 -384.82316 -384.82316 -0.013866951 -0.023330592 -0.03855117 0.020280909 -384.82316 0 87400 -384.82316 -384.82316 -0.0042422935 -0.0052940849 -0.004974361 -0.0024584346 -384.82316 0 87500 -384.82316 -384.82316 0.00018774263 0.00018048827 0.0002313965 0.00015134312 -384.82316 0 87600 -384.82316 -384.82316 3.6466766e-08 -1.2710266e-06 1.3392122e-06 4.1214731e-08 -384.82316 0 87634 -384.82316 -384.82316 7.477848e-09 3.1277457e-08 -7.1818999e-09 -1.662013e-09 -384.82316 0 Loop time of 0.443756 on 1 procs for 449 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.823145786 -384.823155905 -384.823155905 Force two-norm initial, final = 0.0419138 3.94151e-11 Force max component initial, final = 0.0314218 3.76171e-11 Final line search alpha, max atom move = 1 3.76171e-11 Iterations, force evaluations = 449 897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38888 | 0.38888 | 0.38888 | 0.0 | 87.63 Neigh | 0.0023353 | 0.0023353 | 0.0023353 | 0.0 | 0.53 Comm | 0.012482 | 0.012482 | 0.012482 | 0.0 | 2.81 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.09 Other | | 0.03956 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87634 -384.82632 -384.82632 -10.064668 14.52709 -17.760874 -26.96022 -384.82632 0 87700 -384.82633 -384.82633 0.31853461 0.51073632 0.22792178 0.21694574 -384.82633 0 87800 -384.82633 -384.82633 0.1883334 0.31606847 0.064664242 0.1842675 -384.82633 0 87900 -384.82633 -384.82633 0.078388871 0.10944633 -0.0097271861 0.13544747 -384.82633 0 88000 -384.82633 -384.82633 0.44848548 0.035078292 0.70423718 0.60614097 -384.82633 0 88100 -384.82633 -384.82633 0.0011342529 0.0012027985 0.00081222998 0.0013877302 -384.82633 0 88200 -384.82633 -384.82633 0.0001302237 -0.00046628021 0.00048298467 0.00037396663 -384.82633 0 88300 -384.82633 -384.82633 3.4186335e-06 3.7278535e-06 3.5327898e-06 2.9952571e-06 -384.82633 0 88400 -384.82633 -384.82633 -9.878723e-10 -1.8169314e-08 2.4583323e-08 -9.3776254e-09 -384.82633 0 88408 -384.82633 -384.82633 -2.2528351e-08 -2.673731e-08 -1.9566557e-08 -2.1281184e-08 -384.82633 0 Loop time of 1.2512 on 1 procs for 774 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.826315597 -384.826326398 -384.826326398 Force two-norm initial, final = 0.043499 5.37142e-11 Force max component initial, final = 0.0324257 3.21562e-11 Final line search alpha, max atom move = 1 3.21562e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0983 | 1.0983 | 1.0983 | 0.0 | 87.78 Neigh | 0.0054054 | 0.0054054 | 0.0054054 | 0.0 | 0.43 Comm | 0.06456 | 0.06456 | 0.06456 | 0.0 | 5.16 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.06 Other | | 0.08202 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 88408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88408 -384.82958 -384.82958 -10.340735 15.204082 -18.508361 -27.717925 -384.82958 0 88500 -384.82959 -384.82959 -0.038133522 0.072630296 -0.22111369 0.034082823 -384.82959 0 88600 -384.82959 -384.82959 -0.023282699 -0.012107192 -0.029822598 -0.027918308 -384.82959 0 88700 -384.82959 -384.82959 -0.0020936 -0.0017554792 -0.0027112722 -0.0018140486 -384.82959 0 88800 -384.82959 -384.82959 4.7245382e-06 -1.0358821e-06 -4.2458388e-07 1.5634081e-05 -384.82959 0 88900 -384.82959 -384.82959 -3.0912247e-08 -4.8972149e-08 -2.583986e-08 -1.7924733e-08 -384.82959 0 88930 -384.82959 -384.82959 -1.9178974e-08 -1.1995386e-08 -1.984688e-08 -2.5694656e-08 -384.82959 0 Loop time of 0.623079 on 1 procs for 522 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.829577998 -384.829589444 -384.829589444 Force two-norm initial, final = 0.0449997 4.20325e-11 Force max component initial, final = 0.0333366 3.09036e-11 Final line search alpha, max atom move = 1 3.09036e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55999 | 0.55999 | 0.55999 | 0.0 | 89.88 Neigh | 0.0058601 | 0.0058601 | 0.0058601 | 0.0 | 0.94 Comm | 0.013874 | 0.013874 | 0.013874 | 0.0 | 2.23 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.08 Other | | 0.04274 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 88930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88930 -384.83292 -384.83292 -10.584802 15.874944 -19.237064 -28.392287 -384.83292 0 89000 -384.83294 -384.83294 -1.1646833 -0.56049086 -1.5538687 -1.3796902 -384.83294 0 89100 -384.83294 -384.83294 0.090977599 0.27857915 0.024043538 -0.029689889 -384.83294 0 89200 -384.83294 -384.83294 0.043916618 -0.017785104 0.095485317 0.054049641 -384.83294 0 89300 -384.83294 -384.83294 -0.0019869311 -0.0014850797 -0.0031639072 -0.0013118064 -384.83294 0 89400 -384.83294 -384.83294 -4.8994253e-07 7.8638087e-07 -6.0867066e-07 -1.6475378e-06 -384.83294 0 89500 -384.83294 -384.83294 4.6668357e-08 3.4118194e-08 6.3746699e-08 4.2140179e-08 -384.83294 0 89514 -384.83294 -384.83294 -1.8494985e-08 -1.8684563e-08 -1.2622194e-08 -2.4178197e-08 -384.83294 0 Loop time of 0.556468 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 = -384.832923603 -384.832935649 -384.832935649 Force two-norm initial, final = 0.0464094 4.34842e-11 Force max component initial, final = 0.0341472 2.90793e-11 Final line search alpha, max atom move = 1 2.90793e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48535 | 0.48535 | 0.48535 | 0.0 | 87.22 Neigh | 0.0062575 | 0.0062575 | 0.0062575 | 0.0 | 1.12 Comm | 0.015694 | 0.015694 | 0.015694 | 0.0 | 2.82 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.09 Other | | 0.04854 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89514 -384.83635 -384.83635 -10.817877 14.922973 -19.976949 -27.399656 -384.83635 0 89600 -384.83636 -384.83636 0.01367928 0.63553538 -1.0783169 0.48381938 -384.83636 0 89700 -384.83636 -384.83636 -0.0012216418 0.056453996 0.021131006 -0.081249927 -384.83636 0 89800 -384.83636 -384.83636 0.02850205 0.020036331 0.044881825 0.020587994 -384.83636 0 89900 -384.83636 -384.83636 -0.0069353924 -0.0067266609 -0.0067399232 -0.0073395931 -384.83636 0 89993 -384.83636 -384.83636 1.674923e-06 5.7267e-06 -1.0158439e-06 3.1391271e-07 -384.83636 0 Loop time of 0.686245 on 1 procs for 479 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.836347861 -384.83636006 -384.83636006 Force two-norm initial, final = 0.0455799 7.10213e-09 Force max component initial, final = 0.0329528 6.88702e-09 Final line search alpha, max atom move = 1 6.88702e-09 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61238 | 0.61238 | 0.61238 | 0.0 | 89.24 Neigh | 0.003083 | 0.003083 | 0.003083 | 0.0 | 0.45 Comm | 0.028807 | 0.028807 | 0.028807 | 0.0 | 4.20 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.07 Other | | 0.04141 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89993 -384.84018 -384.84018 -12.399001 15.843394 -21.437198 -31.603199 -384.84018 0 90000 -384.84019 -384.84019 -8.0954616 -2.4827707 -19.39362 -2.4099943 -384.84019 0 90100 -384.8402 -384.8402 -0.015700723 0.26116991 -0.011178288 -0.29709379 -384.8402 0 90200 -384.8402 -384.8402 0.057329613 0.05722003 0.12836064 -0.013591834 -384.8402 0 90300 -384.8402 -384.8402 -0.011719751 -0.0030835048 -0.016084217 -0.01599153 -384.8402 0 90400 -384.8402 -384.8402 -5.3607799e-06 0.00098974549 -0.0012809156 0.00027508781 -384.8402 0 90500 -384.8402 -384.8402 -2.9980199e-08 1.2307881e-07 -1.0096698e-07 -1.1205242e-07 -384.8402 0 90535 -384.8402 -384.8402 -1.3732298e-07 -1.3477617e-07 -1.4582629e-07 -1.3136649e-07 -384.8402 0 Loop time of 0.512646 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 = -384.840182765 -384.840196786 -384.840196786 Force two-norm initial, final = 0.0507114 2.8647e-10 Force max component initial, final = 0.0380078 1.75379e-10 Final line search alpha, max atom move = 1 1.75379e-10 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44893 | 0.44893 | 0.44893 | 0.0 | 87.57 Neigh | 0.0040479 | 0.0040479 | 0.0040479 | 0.0 | 0.79 Comm | 0.014279 | 0.014279 | 0.014279 | 0.0 | 2.79 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.10 Other | | 0.04476 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90535 -384.84374 -384.84374 -11.192256 17.78964 -21.396407 -29.970001 -384.84374 0 90600 -384.84375 -384.84375 -1.0358656 -1.8705809 -0.22682514 -1.0101908 -384.84375 0 90700 -384.84375 -384.84375 -0.069695673 0.17138434 -0.21549085 -0.16498051 -384.84375 0 90800 -384.84375 -384.84375 -0.0027248502 0.18260135 -0.11949078 -0.07128512 -384.84375 0 90900 -384.84375 -384.84375 0.0047660231 0.097794289 -0.0014422238 -0.082053996 -384.84375 0 91000 -384.84375 -384.84375 2.7911642e-05 -1.3216263e-05 5.7525494e-05 3.9425693e-05 -384.84375 0 91100 -384.84375 -384.84375 7.3422762e-05 1.501356e-05 0.00012981501 7.5439721e-05 -384.84375 0 91200 -384.84375 -384.84375 5.3780171e-08 7.8581679e-08 7.6105725e-08 6.653108e-09 -384.84375 0 91283 -384.84375 -384.84375 4.514536e-09 2.7890347e-09 1.8524506e-09 8.9021228e-09 -384.84375 0 Loop time of 1.30414 on 1 procs for 748 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.843737285 -384.843750819 -384.843750819 Force two-norm initial, final = 0.0501708 1.18642e-11 Force max component initial, final = 0.036043 1.07062e-11 Final line search alpha, max atom move = 1 1.07062e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.155 | 1.155 | 1.155 | 0.0 | 88.57 Neigh | 0.0046878 | 0.0046878 | 0.0046878 | 0.0 | 0.36 Comm | 0.021815 | 0.021815 | 0.021815 | 0.0 | 1.67 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.06 Other | | 0.1217 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91283 -384.84733 -384.84733 -11.297005 18.425327 -22.043722 -30.272621 -384.84733 0 91300 -384.84734 -384.84734 -0.43605389 -0.28642784 0.47704738 -1.4987812 -384.84734 0 91400 -384.84734 -384.84734 -0.02708802 -0.061388246 -0.25308755 0.23321174 -384.84734 0 91500 -384.84734 -384.84734 -0.15158958 -0.35606282 -0.29907266 0.20036674 -384.84734 0 91600 -384.84734 -384.84734 0.048617207 -0.23439817 0.0016553203 0.37859447 -384.84734 0 91700 -384.84734 -384.84734 -0.00047580865 -0.0028830811 0.0029315982 -0.001475943 -384.84734 0 91800 -384.84734 -384.84734 8.3746135e-06 -3.7943663e-06 1.4908784e-05 1.4009422e-05 -384.84734 0 91887 -384.84734 -384.84734 1.4522235e-08 1.879186e-07 -1.2656278e-07 -1.778911e-08 -384.84734 0 Loop time of 1.09282 on 1 procs for 604 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.847330958 -384.847344827 -384.847344827 Force two-norm initial, final = 0.0511812 2.79871e-10 Force max component initial, final = 0.0364064 2.25981e-10 Final line search alpha, max atom move = 1 2.25981e-10 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96205 | 0.96205 | 0.96205 | 0.0 | 88.03 Neigh | 0.0034342 | 0.0034342 | 0.0034342 | 0.0 | 0.31 Comm | 0.038618 | 0.038618 | 0.038618 | 0.0 | 3.53 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.05 Other | | 0.08804 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 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 : 91887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91887 -384.8513 -384.8513 -12.766492 17.092085 -24.429054 -30.962507 -384.8513 0 91900 -384.85131 -384.85131 -4.855146 -7.0601692 -2.9675458 -4.5377231 -384.85131 0 92000 -384.85132 -384.85132 -0.14776852 0.2111505 -0.81545583 0.16099976 -384.85132 0 92100 -384.85132 -384.85132 -0.0075389605 0.017511678 -0.00087049432 -0.039258065 -384.85132 0 92200 -384.85132 -384.85132 0.00034295545 0.00038376252 0.00031170537 0.00033339845 -384.85132 0 92268 -384.85132 -384.85132 1.0934769e-05 9.9220613e-06 1.0038812e-05 1.2843433e-05 -384.85132 0 Loop time of 0.380092 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 = -384.851300803 -384.851315366 -384.851315366 Force two-norm initial, final = 0.0527049 2.53566e-08 Force max component initial, final = 0.0372354 1.54457e-08 Final line search alpha, max atom move = 1 1.54457e-08 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33019 | 0.33019 | 0.33019 | 0.0 | 86.87 Neigh | 0.0054851 | 0.0054851 | 0.0054851 | 0.0 | 1.44 Comm | 0.010723 | 0.010723 | 0.010723 | 0.0 | 2.82 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.09 Other | | 0.03329 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 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 : 92268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92268 -384.85495 -384.85495 -11.42008 19.626324 -23.313198 -30.573366 -384.85495 0 92300 -384.85496 -384.85496 0.84417882 2.7941401 1.1128916 -1.3744952 -384.85496 0 92400 -384.85496 -384.85496 -0.088501811 0.068163254 -0.12245054 -0.21121815 -384.85496 0 92500 -384.85496 -384.85496 -0.28057259 -0.31819438 -0.17804494 -0.34547844 -384.85496 0 92600 -384.85496 -384.85496 -0.022744236 -0.034097116 -0.13297849 0.098842902 -384.85496 0 92700 -384.85496 -384.85496 0.00011346007 0.00011296636 0.00012912239 9.8291449e-05 -384.85496 0 92762 -384.85496 -384.85496 3.8572091e-06 -2.882204e-06 7.1961468e-06 7.2576845e-06 -384.85496 0 Loop time of 0.869975 on 1 procs for 494 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.854946551 -384.854960841 -384.854960841 Force two-norm initial, final = 0.0528921 1.32727e-08 Force max component initial, final = 0.0367668 8.72807e-09 Final line search alpha, max atom move = 1 8.72807e-09 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76729 | 0.76729 | 0.76729 | 0.0 | 88.20 Neigh | 0.0038936 | 0.0038936 | 0.0038936 | 0.0 | 0.45 Comm | 0.023563 | 0.023563 | 0.023563 | 0.0 | 2.71 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.05 Other | | 0.07467 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 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 : 92762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92762 -384.85859 -384.85859 -11.401669 20.22398 -23.882742 -30.546246 -384.85859 0 92800 -384.85861 -384.85861 -0.028226801 -0.29969095 0.027887652 0.1871229 -384.85861 0 92900 -384.85861 -384.85861 0.065942553 0.056086576 0.025444618 0.11629646 -384.85861 0 93000 -384.85861 -384.85861 0.016869471 0.013917935 0.0024599658 0.034230512 -384.85861 0 93100 -384.85861 -384.85861 0.0020780088 -0.00073383293 -0.00013355818 0.0071014176 -384.85861 0 93200 -384.85861 -384.85861 -2.9015364e-06 -1.9312705e-05 -1.073233e-05 2.1340425e-05 -384.85861 0 93288 -384.85861 -384.85861 1.8334046e-09 1.0397489e-09 5.2518299e-09 -7.9136486e-10 -384.85861 0 Loop time of 0.575499 on 1 procs for 526 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.858592977 -384.858607328 -384.858607328 Force two-norm initial, final = 0.0535576 7.32179e-12 Force max component initial, final = 0.0367336 6.31571e-12 Final line search alpha, max atom move = 1 6.31571e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49682 | 0.49682 | 0.49682 | 0.0 | 86.33 Neigh | 0.0039396 | 0.0039396 | 0.0039396 | 0.0 | 0.68 Comm | 0.013936 | 0.013936 | 0.013936 | 0.0 | 2.42 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.016624 | 0.016624 | 0.016624 | 0.0 | 2.89 Other | | 0.04409 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19423 ave 19423 max 19423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19423 Ave neighs/atom = 167.44 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 : 93288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93288 -384.86223 -384.86223 -11.338614 20.806496 -24.422579 -30.399758 -384.86223 0 93300 -384.86224 -384.86224 2.7159096 11.255106 3.8661704 -6.9735473 -384.86224 0 93400 -384.86224 -384.86224 0.055952745 -0.091539961 0.36802771 -0.10862951 -384.86224 0 93500 -384.86224 -384.86224 0.1533772 0.0077781619 0.20885809 0.24349535 -384.86224 0 93600 -384.86224 -384.86224 0.013156083 -0.023198083 0.044221428 0.018444905 -384.86224 0 93700 -384.86224 -384.86224 7.9674525e-06 0.00019004505 -0.00018378062 1.7637928e-05 -384.86224 0 93800 -384.86224 -384.86224 -3.3972336e-09 8.7671801e-09 4.2671419e-09 -2.3226023e-08 -384.86224 0 93842 -384.86224 -384.86224 -1.8111885e-09 -1.9919279e-09 -6.8979388e-10 -2.7518439e-09 -384.86224 0 Loop time of 0.600512 on 1 procs for 554 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.862226209 -384.862240517 -384.862240517 Force two-norm initial, final = 0.054101 8.98765e-12 Force max component initial, final = 0.0365569 3.30926e-12 Final line search alpha, max atom move = 1 3.30926e-12 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51732 | 0.51732 | 0.51732 | 0.0 | 86.15 Neigh | 0.020179 | 0.020179 | 0.020179 | 0.0 | 3.36 Comm | 0.015129 | 0.015129 | 0.015129 | 0.0 | 2.52 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.08 Other | | 0.04727 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19423 ave 19423 max 19423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19423 Ave neighs/atom = 167.44 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 : 93842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93842 -384.86583 -384.86583 -11.229388 21.37238 -24.931013 -30.129532 -384.86583 0 93900 -384.86585 -384.86585 0.02870009 0.87843684 -0.36837111 -0.42396547 -384.86585 0 94000 -384.86585 -384.86585 0.0067596643 -0.013022203 0.010294594 0.023006602 -384.86585 0 94100 -384.86585 -384.86585 -0.00060834652 -0.0012262108 -0.0026736783 0.0020748495 -384.86585 0 94200 -384.86585 -384.86585 0.00053000209 0.00049277574 0.0005702219 0.00052700863 -384.86585 0 94300 -384.86585 -384.86585 -9.5883962e-07 2.5412907e-06 -5.7943511e-07 -4.8383744e-06 -384.86585 0 94337 -384.86585 -384.86585 -6.3713728e-07 2.0439687e-07 -1.6999141e-06 -4.1589464e-07 -384.86585 0 Loop time of 0.930566 on 1 procs for 495 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.865831333 -384.865845494 -384.865845494 Force two-norm initial, final = 0.0545197 2.13514e-09 Force max component initial, final = 0.0362314 2.04421e-09 Final line search alpha, max atom move = 1 2.04421e-09 Iterations, force evaluations = 495 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82548 | 0.82548 | 0.82548 | 0.0 | 88.71 Neigh | 0.023081 | 0.023081 | 0.023081 | 0.0 | 2.48 Comm | 0.015608 | 0.015608 | 0.015608 | 0.0 | 1.68 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.06 Other | | 0.06576 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19423 ave 19423 max 19423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19423 Ave neighs/atom = 167.44 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 : 94337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94337 -384.86939 -384.86939 -11.072465 21.920132 -25.406297 -29.731229 -384.86939 0 94400 -384.86941 -384.86941 0.17423416 -0.22625811 0.88782648 -0.13886589 -384.86941 0 94500 -384.86941 -384.86941 0.35432802 0.27513786 0.34455988 0.44328632 -384.86941 0 94600 -384.86941 -384.86941 -0.09698174 -0.043950098 -0.22481094 -0.02218418 -384.86941 0 94700 -384.86941 -384.86941 -0.0072121 -0.073058605 -0.02134751 0.072769815 -384.86941 0 94800 -384.86941 -384.86941 2.7073308e-05 0.0014403713 0.00118671 -0.0025458614 -384.86941 0 94900 -384.86941 -384.86941 -4.9355568e-07 -1.5105128e-06 2.4409611e-08 5.4361119e-09 -384.86941 0 94949 -384.86941 -384.86941 1.8439083e-08 1.4468195e-08 -4.9843095e-09 4.5833362e-08 -384.86941 0 Loop time of 0.730687 on 1 procs for 612 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.869392847 -384.869406753 -384.869406753 Force two-norm initial, final = 0.0548115 8.0809e-11 Force max component initial, final = 0.0357519 5.51157e-11 Final line search alpha, max atom move = 1 5.51157e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63226 | 0.63226 | 0.63226 | 0.0 | 86.53 Neigh | 0.0046618 | 0.0046618 | 0.0046618 | 0.0 | 0.64 Comm | 0.033953 | 0.033953 | 0.033953 | 0.0 | 4.65 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.09 Other | | 0.05901 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19423 ave 19423 max 19423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19423 Ave neighs/atom = 167.44 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 : 94949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94949 -384.87289 -384.87289 -10.866421 22.44814 -25.846668 -29.200736 -384.87289 0 95000 -384.87291 -384.87291 0.82413386 1.1897369 1.5000992 -0.2174345 -384.87291 0 95100 -384.87291 -384.87291 0.51120295 0.30705694 0.07533878 1.1512131 -384.87291 0 95200 -384.87291 -384.87291 0.19874815 0.15428753 0.10435727 0.33759964 -384.87291 0 95300 -384.87291 -384.87291 0.16068803 0.15270575 0.19417246 0.13518587 -384.87291 0 95400 -384.87291 -384.87291 -0.0044742614 -0.0053055422 -0.0056668215 -0.0024504205 -384.87291 0 95500 -384.87291 -384.87291 -5.0425063e-07 -1.1065878e-07 -9.9239498e-07 -4.0969814e-07 -384.87291 0 95552 -384.87291 -384.87291 -7.5984286e-07 -2.0632388e-07 -5.1640033e-07 -1.5568044e-06 -384.87291 0 Loop time of 0.721731 on 1 procs for 603 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.872894679 -384.872908223 -384.872908223 Force two-norm initial, final = 0.0549753 1.98974e-09 Force max component initial, final = 0.0351134 1.87207e-09 Final line search alpha, max atom move = 1 1.87207e-09 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63119 | 0.63119 | 0.63119 | 0.0 | 87.46 Neigh | 0.0021601 | 0.0021601 | 0.0021601 | 0.0 | 0.30 Comm | 0.017626 | 0.017626 | 0.017626 | 0.0 | 2.44 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.09 Other | | 0.07002 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19423 ave 19423 max 19423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19423 Ave neighs/atom = 167.44 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 : 95552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95552 -384.87615 -384.87615 -9.9318858 24.004689 -26.280806 -27.51954 -384.87615 0 95600 -384.87616 -384.87616 0.45965553 1.2266464 0.61378839 -0.46146826 -384.87616 0 95700 -384.87617 -384.87617 0.19239172 0.11866787 -0.17484908 0.63335636 -384.87617 0 95800 -384.87617 -384.87617 0.087546251 -0.14377208 0.058685226 0.34772561 -384.87617 0 95900 -384.87617 -384.87617 -0.11229833 -0.050882863 -0.013015847 -0.27299629 -384.87617 0 96000 -384.87617 -384.87617 0.033253541 0.023841567 0.037152998 0.038766057 -384.87617 0 96015 -384.87617 -384.87617 -0.00054300859 -0.0026179078 -0.0058803166 0.0068691986 -384.87617 0 Loop time of 0.475479 on 1 procs for 463 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.876152503 -384.876165244 -384.876165244 Force two-norm initial, final = 0.0549168 1.46949e-05 Force max component initial, final = 0.0330913 8.26012e-06 Final line search alpha, max atom move = 1 8.26012e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41528 | 0.41528 | 0.41528 | 0.0 | 87.34 Neigh | 0.0031078 | 0.0031078 | 0.0031078 | 0.0 | 0.65 Comm | 0.013451 | 0.013451 | 0.013451 | 0.0 | 2.83 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.09 Other | | 0.04307 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19423 ave 19423 max 19423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19423 Ave neighs/atom = 167.44 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 : 96015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96015 -384.87949 -384.87949 -10.318089 23.410052 -26.617182 -27.747138 -384.87949 0 96100 -384.8795 -384.8795 -0.33926592 -0.55678693 0.087817768 -0.5488286 -384.8795 0 96200 -384.8795 -384.8795 -0.087882197 -0.075889236 -0.1511736 -0.036583752 -384.8795 0 96300 -384.8795 -384.8795 -0.04158056 -0.041827134 0.0067697049 -0.089684252 -384.8795 0 96400 -384.8795 -384.8795 -0.00032220104 0.0063238421 -0.0082121133 0.00092166811 -384.8795 0 96500 -384.8795 -384.8795 4.2268419e-05 3.985719e-05 3.9695857e-05 4.7252209e-05 -384.8795 0 96600 -384.8795 -384.8795 5.706385e-07 6.7970959e-07 4.0078984e-07 6.3141608e-07 -384.8795 0 96670 -384.8795 -384.8795 -4.9358867e-10 -2.6640466e-09 -1.9309795e-09 3.11426e-09 -384.8795 0 Loop time of 0.821564 on 1 procs for 655 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.879488412 -384.879500933 -384.879500933 Force two-norm initial, final = 0.0549172 6.17463e-12 Force max component initial, final = 0.0333646 3.74481e-12 Final line search alpha, max atom move = 1 3.74481e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71938 | 0.71938 | 0.71938 | 0.0 | 87.56 Neigh | 0.0065889 | 0.0065889 | 0.0065889 | 0.0 | 0.80 Comm | 0.020452 | 0.020452 | 0.020452 | 0.0 | 2.49 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.09 Other | | 0.07429 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19423 ave 19423 max 19423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19423 Ave neighs/atom = 167.44 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 : 96670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96670 -384.88271 -384.88271 -9.9563341 23.871688 -26.936449 -26.804241 -384.88271 0 96700 -384.88272 -384.88272 0.22394788 0.27291144 0.46236622 -0.063434012 -384.88272 0 96800 -384.88273 -384.88273 0.15667739 0.38407783 0.58329606 -0.49734172 -384.88273 0 96900 -384.88273 -384.88273 0.11406744 0.2971051 0.10879275 -0.06369552 -384.88273 0 97000 -384.88273 -384.88273 0.11922548 0.11908209 0.20083353 0.037760815 -384.88273 0 97100 -384.88273 -384.88273 -0.0028630489 -0.0023116599 -0.003880834 -0.0023966528 -384.88273 0 97200 -384.88273 -384.88273 -1.5169794e-05 -5.0378484e-06 -3.0055362e-05 -1.0416172e-05 -384.88273 0 97249 -384.88273 -384.88273 4.1088691e-08 5.5771192e-08 1.9880684e-08 4.7614197e-08 -384.88273 0 Loop time of 0.654876 on 1 procs for 579 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.882713624 -384.882725479 -384.882725479 Force two-norm initial, final = 0.0547006 1.24709e-10 Force max component initial, final = 0.0323893 6.70567e-11 Final line search alpha, max atom move = 1 6.70567e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57899 | 0.57899 | 0.57899 | 0.0 | 88.41 Neigh | 0.0042222 | 0.0042222 | 0.0042222 | 0.0 | 0.64 Comm | 0.016941 | 0.016941 | 0.016941 | 0.0 | 2.59 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.09 Other | | 0.05402 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 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 : 97249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97249 -384.88581 -384.88581 -9.5413792 24.304017 -27.219658 -25.708496 -384.88581 0 97300 -384.88582 -384.88582 0.86932747 0.74538114 0.37342366 1.4891776 -384.88582 0 97400 -384.88582 -384.88582 0.0078906187 0.055058587 0.0052804904 -0.036667221 -384.88582 0 97500 -384.88582 -384.88582 0.01143476 0.0088015001 0.013330147 0.012172633 -384.88582 0 97594 -384.88582 -384.88582 0.00056396309 0.00095642068 -0.00091137908 0.0016468477 -384.88582 0 Loop time of 0.720971 on 1 procs for 345 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.885809811 -384.885820916 -384.885820916 Force two-norm initial, final = 0.05436 2.55998e-06 Force max component initial, final = 0.0327294 1.98023e-06 Final line search alpha, max atom move = 1 1.98023e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64939 | 0.64939 | 0.64939 | 0.0 | 90.07 Neigh | 0.004909 | 0.004909 | 0.004909 | 0.0 | 0.68 Comm | 0.010131 | 0.010131 | 0.010131 | 0.0 | 1.41 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.05 Other | | 0.05613 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19423 ave 19423 max 19423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19423 Ave neighs/atom = 167.44 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97594 -384.88876 -384.88876 -9.0714048 24.708794 -27.46024 -24.462769 -384.88876 0 97600 -384.88877 -384.88877 -6.5978742 4.3347561 -23.09025 -1.0381287 -384.88877 0 97700 -384.88877 -384.88877 -0.034378829 -0.063728998 -0.010051484 -0.029356003 -384.88877 0 97800 -384.88877 -384.88877 4.18706e-05 -0.00018035068 0.00029235817 1.3604305e-05 -384.88877 0 97900 -384.88877 -384.88877 1.3224771e-08 -3.4680618e-07 -1.3565468e-07 5.2213517e-07 -384.88877 0 97987 -384.88877 -384.88877 2.212366e-10 2.5632096e-09 -4.9923937e-09 3.0928939e-09 -384.88877 0 Loop time of 0.837509 on 1 procs for 393 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.888758655 -384.888768936 -384.888768936 Force two-norm initial, final = 0.0539032 1.12778e-11 Force max component initial, final = 0.0330183 6.00305e-12 Final line search alpha, max atom move = 1 6.00305e-12 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68779 | 0.68779 | 0.68779 | 0.0 | 82.12 Neigh | 0.0017071 | 0.0017071 | 0.0017071 | 0.0 | 0.20 Comm | 0.063126 | 0.063126 | 0.063126 | 0.0 | 7.54 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.05 Other | | 0.08441 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 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 : 97987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97987 -384.89154 -384.89154 -8.5475113 25.081282 -27.653848 -23.069968 -384.89154 0 98000 -384.89155 -384.89155 4.4447751 4.7909851 5.6876335 2.8557068 -384.89155 0 98100 -384.89155 -384.89155 0.028809469 0.070206739 -0.13292443 0.14914609 -384.89155 0 98200 -384.89155 -384.89155 0.023616222 -0.14997795 0.044960678 0.17586594 -384.89155 0 98300 -384.89155 -384.89155 -0.0013546853 0.066027623 -0.066721124 -0.0033705555 -384.89155 0 98400 -384.89155 -384.89155 0.00130328 -0.019018293 0.014378613 0.0085495193 -384.89155 0 98500 -384.89155 -384.89155 3.4618758e-06 -9.6114921e-06 -4.2627127e-06 2.4259832e-05 -384.89155 0 98565 -384.89155 -384.89155 -4.8850843e-06 -5.0493152e-06 -4.8954011e-06 -4.7105365e-06 -384.89155 0 Loop time of 1.03315 on 1 procs for 578 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.89154156 -384.891550956 -384.891550956 Force two-norm initial, final = 0.0533371 1.02231e-08 Force max component initial, final = 0.0332507 6.07083e-09 Final line search alpha, max atom move = 1 6.07083e-09 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89618 | 0.89618 | 0.89618 | 0.0 | 86.74 Neigh | 0.0032852 | 0.0032852 | 0.0032852 | 0.0 | 0.32 Comm | 0.044217 | 0.044217 | 0.044217 | 0.0 | 4.28 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.06 Other | | 0.08874 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 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 : 98565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98565 -384.89414 -384.89414 -7.9675853 25.422547 -27.801701 -21.523602 -384.89414 0 98600 -384.89415 -384.89415 0.17111613 0.82332367 -0.28742529 -0.022550001 -384.89415 0 98700 -384.89415 -384.89415 -0.13210518 -0.17881898 -0.18245381 -0.035042756 -384.89415 0 98800 -384.89415 -384.89415 -0.033213991 -0.036465895 -0.020355345 -0.042820734 -384.89415 0 98900 -384.89415 -384.89415 -0.00089960372 -0.003329933 0.0028945224 -0.0022634006 -384.89415 0 99000 -384.89415 -384.89415 -2.7547254e-09 -8.4725616e-07 1.0190472e-06 -1.800552e-07 -384.89415 0 99100 -384.89415 -384.89415 2.0241045e-10 9.3037085e-09 -3.1869868e-09 -5.5094903e-09 -384.89415 0 99114 -384.89415 -384.89415 -4.3502404e-09 -5.9587759e-09 1.7086997e-09 -8.8006451e-09 -384.89415 0 Loop time of 0.686749 on 1 procs for 549 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.894139732 -384.8941482 -384.8941482 Force two-norm initial, final = 0.0526724 1.43632e-11 Force max component initial, final = 0.0334281 1.05818e-11 Final line search alpha, max atom move = 1 1.05818e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60818 | 0.60818 | 0.60818 | 0.0 | 88.56 Neigh | 0.0033317 | 0.0033317 | 0.0033317 | 0.0 | 0.49 Comm | 0.020268 | 0.020268 | 0.020268 | 0.0 | 2.95 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.09 Other | | 0.05425 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 99114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99114 -384.89637 -384.89637 -6.6521886 26.784431 -27.931907 -18.809091 -384.89637 0 99200 -384.89637 -384.89637 0.10185732 -0.90248288 0.69529035 0.5127645 -384.89637 0 99300 -384.89637 -384.89637 -0.01141701 -0.085274964 0.082164544 -0.031140609 -384.89637 0 99400 -384.89637 -384.89637 -0.04997767 -0.033522536 -0.0045285284 -0.11188194 -384.89637 0 99500 -384.89637 -384.89637 -0.04165371 -0.039355832 -0.037164322 -0.048440974 -384.89637 0 99565 -384.89637 -384.89637 9.9874244e-05 -4.2314696e-05 0.00011039174 0.00023154569 -384.89637 0 Loop time of 0.522927 on 1 procs for 451 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.896366061 -384.896373312 -384.896373312 Force two-norm initial, final = 0.0521562 1.51715e-06 Force max component initial, final = 0.0335843 3.33255e-07 Final line search alpha, max atom move = 1 3.33255e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46073 | 0.46073 | 0.46073 | 0.0 | 88.11 Neigh | 0.0015399 | 0.0015399 | 0.0015399 | 0.0 | 0.29 Comm | 0.01388 | 0.01388 | 0.01388 | 0.0 | 2.65 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.10 Other | | 0.04616 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 99565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99565 -384.89854 -384.89854 -6.6571097 25.975234 -27.947473 -17.99909 -384.89854 0 99600 -384.89855 -384.89855 0.2967283 0.1529665 0.49713237 0.24008602 -384.89855 0 99662 -384.89855 -384.89855 -0.012389299 0.022528165 -0.028740726 -0.030955337 -384.89855 0 Loop time of 0.220947 on 1 procs for 97 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.898541982 -384.898548541 -384.898548541 Force two-norm initial, final = 0.0510931 7.06803e-05 Force max component initial, final = 0.0336027 3.72196e-05 Final line search alpha, max atom move = 1 3.72196e-05 Iterations, force evaluations = 97 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19754 | 0.19754 | 0.19754 | 0.0 | 89.41 Neigh | 0.0025978 | 0.0025978 | 0.0025978 | 0.0 | 1.18 Comm | 0.011878 | 0.011878 | 0.011878 | 0.0 | 5.38 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.01 Modify | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.04 Other | | 0.008815 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 99662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99662 -384.90048 -384.90048 -5.9232123 26.231979 -27.976412 -16.025203 -384.90048 0 99700 -384.90048 -384.90048 3.1712112 2.8978215 5.0546054 1.5612066 -384.90048 0 99800 -384.90048 -384.90048 0.017833345 -0.0028785198 -0.23254306 0.28892162 -384.90048 0 99900 -384.90048 -384.90048 0.00021826713 -0.0016237438 0.0036440693 -0.0013655242 -384.90048 0 100000 -384.90048 -384.90048 0.0035583098 0.0030508503 0.0063242204 0.0012998588 -384.90048 0 100100 -384.90048 -384.90048 -2.4605726e-07 -9.3278315e-06 2.397624e-06 6.1920357e-06 -384.90048 0 100200 -384.90048 -384.90048 -8.9186312e-10 1.8313488e-09 -7.376416e-09 2.8694779e-09 -384.90048 0 100217 -384.90048 -384.90048 1.1415658e-08 1.0692412e-08 1.0455043e-08 1.3099521e-08 -384.90048 0 Loop time of 1.16998 on 1 procs for 555 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.900476685 -384.90048234 -384.90048234 Force two-norm initial, final = 0.0502769 2.5901e-11 Force max component initial, final = 0.0336372 1.57503e-11 Final line search alpha, max atom move = 1 1.57503e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97095 | 0.97095 | 0.97095 | 0.0 | 82.99 Neigh | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.08 Comm | 0.031977 | 0.031977 | 0.031977 | 0.0 | 2.73 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.05 Other | | 0.1654 | | | 14.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 100217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100217 -384.90215 -384.90215 -5.1101522 26.404273 -27.896358 -13.838372 -384.90215 0 100300 -384.90216 -384.90216 0.00099250924 0.0073725555 -0.059573906 0.055178878 -384.90216 0 100400 -384.90216 -384.90216 2.3445811e-05 -0.00033875541 0.0026592363 -0.0022501434 -384.90216 0 100500 -384.90216 -384.90216 1.9924284e-06 2.7545334e-06 1.3852683e-06 1.8374834e-06 -384.90216 0 100578 -384.90216 -384.90216 -5.363523e-09 -3.8017064e-08 3.1132558e-08 -9.2060637e-09 -384.90216 0 Loop time of 0.693141 on 1 procs for 361 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.902151342 -384.902156083 -384.902156083 Force two-norm initial, final = 0.0493246 6.02577e-11 Force max component initial, final = 0.0335407 4.57062e-11 Final line search alpha, max atom move = 1 4.57062e-11 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60093 | 0.60093 | 0.60093 | 0.0 | 86.70 Neigh | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.17 Comm | 0.0096438 | 0.0096438 | 0.0096438 | 0.0 | 1.39 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.05 Other | | 0.08099 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 100578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100578 -384.90355 -384.90355 -4.2559616 26.55822 -27.792842 -11.533263 -384.90355 0 100600 -384.90355 -384.90355 -0.92056812 -0.69897087 -2.1831903 0.12045683 -384.90355 0 100700 -384.90355 -384.90355 -0.020017693 -0.080450196 0.10173167 -0.081334557 -384.90355 0 100800 -384.90355 -384.90355 -0.055734739 -0.05896033 0.021088892 -0.12933278 -384.90355 0 100900 -384.90355 -384.90355 -0.0013038522 0.0049915346 -0.018028909 0.0091258181 -384.90355 0 101000 -384.90355 -384.90355 2.4098491e-06 3.5936476e-06 2.5433187e-06 1.0925811e-06 -384.90355 0 101100 -384.90355 -384.90355 1.295353e-08 -7.6530787e-08 -4.8276556e-08 1.6366793e-07 -384.90355 0 101132 -384.90355 -384.90355 5.3264253e-09 4.229631e-09 4.3559177e-09 7.3937274e-09 -384.90355 0 Loop time of 0.640497 on 1 procs for 554 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.903547558 -384.90355149 -384.90355149 Force two-norm initial, final = 0.04843 1.50755e-11 Force max component initial, final = 0.033416 8.88973e-12 Final line search alpha, max atom move = 1 8.88973e-12 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57784 | 0.57784 | 0.57784 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014779 | 0.014779 | 0.014779 | 0.0 | 2.31 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.08 Other | | 0.04726 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 101132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101132 -384.90465 -384.90465 -3.3496013 26.669782 -27.636595 -9.0819913 -384.90465 0 101200 -384.90465 -384.90465 0.0078391247 0.019415283 -0.023329332 0.027431423 -384.90465 0 101300 -384.90465 -384.90465 0.00056016411 0.0034195587 0.00056004247 -0.0022991089 -384.90465 0 101400 -384.90465 -384.90465 -1.4209453e-05 1.1607769e-05 -4.3252794e-06 -4.991085e-05 -384.90465 0 101500 -384.90465 -384.90465 1.2314573e-07 1.4845523e-07 1.5816387e-06 -1.3606567e-06 -384.90465 0 101588 -384.90465 -384.90465 -2.6472245e-09 -4.7837012e-09 1.1880026e-09 -4.3459748e-09 -384.90465 0 Loop time of 0.423207 on 1 procs for 456 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.904647486 -384.904650716 -384.904650716 Force two-norm initial, final = 0.0475712 9.31211e-12 Force max component initial, final = 0.033228 5.75118e-12 Final line search alpha, max atom move = 1 5.75118e-12 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37295 | 0.37295 | 0.37295 | 0.0 | 88.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012034 | 0.012034 | 0.012034 | 0.0 | 2.84 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.10 Other | | 0.03772 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 101588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101588 -384.90543 -384.90543 -2.3926959 26.73759 -27.427269 -6.4884083 -384.90543 0 101600 -384.90544 -384.90544 0.026759441 -0.37758382 0.91903201 -0.46116987 -384.90544 0 101700 -384.90544 -384.90544 -0.18843255 -0.18703868 -0.039480005 -0.33877895 -384.90544 0 101800 -384.90544 -384.90544 0.027328694 0.067052996 0.096081378 -0.081148293 -384.90544 0 101900 -384.90544 -384.90544 0.03565451 0.026447349 -0.0086124151 0.089128596 -384.90544 0 102000 -384.90544 -384.90544 -0.019085382 -0.020462633 -0.017139458 -0.019654055 -384.90544 0 102100 -384.90544 -384.90544 0.00041904003 0.00066221873 0.000893081 -0.00029817965 -384.90544 0 102200 -384.90544 -384.90544 7.4277549e-08 -2.0594376e-06 5.6487411e-07 1.7173962e-06 -384.90544 0 102300 -384.90544 -384.90544 -7.7450306e-08 -6.5350104e-08 -6.6344185e-08 -1.0065663e-07 -384.90544 0 102400 -384.90544 -384.90544 -8.7138733e-10 -1.3340674e-08 1.4649668e-08 -3.923156e-09 -384.90544 0 102402 -384.90544 -384.90544 7.7869372e-10 2.1451075e-09 4.6316551e-10 -2.721918e-10 -384.90544 0 Loop time of 1.07395 on 1 procs for 814 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.905433822 -384.90543649 -384.90543649 Force two-norm initial, final = 0.0467857 5.47574e-12 Force max component initial, final = 0.0329762 2.57894e-12 Final line search alpha, max atom move = 1 2.57894e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94676 | 0.94676 | 0.94676 | 0.0 | 88.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021177 | 0.021177 | 0.021177 | 0.0 | 1.97 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.07 Other | | 0.1051 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 102402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102402 -384.90589 -384.90589 -1.3871779 26.760469 -27.16479 -3.7572121 -384.90589 0 102500 -384.90589 -384.90589 -0.010918344 -0.015590612 -0.012502027 -0.0046623916 -384.90589 0 102600 -384.90589 -384.90589 0.0003610862 0.00056206516 0.0005415752 -2.0381774e-05 -384.90589 0 102700 -384.90589 -384.90589 -3.0517665e-07 -1.0080491e-06 -8.627464e-06 8.7199832e-06 -384.90589 0 102800 -384.90589 -384.90589 -1.1144258e-09 -2.1451703e-10 -4.8252293e-08 4.5123532e-08 -384.90589 0 102843 -384.90589 -384.90589 1.4357094e-08 9.6287674e-09 1.5166888e-08 1.8275625e-08 -384.90589 0 Loop time of 0.401723 on 1 procs for 441 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.905889964 -384.905892243 -384.905892243 Force two-norm initial, final = 0.046115 3.80773e-11 Force max component initial, final = 0.0326605 2.1973e-11 Final line search alpha, max atom move = 1 2.1973e-11 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35514 | 0.35514 | 0.35514 | 0.0 | 88.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01109 | 0.01109 | 0.01109 | 0.0 | 2.76 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.10 Other | | 0.035 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 102843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102843 -384.906 -384.906 -0.33534496 26.737376 -26.849336 -0.89407527 -384.906 0 102900 -384.906 -384.906 -0.0010517166 -0.015838042 0.24572781 -0.23304492 -384.906 0 103000 -384.906 -384.906 -0.0019534352 -0.0022609783 -0.0016273927 -0.0019719346 -384.906 0 103100 -384.906 -384.906 5.8015511e-05 -0.00015492453 0.00011905128 0.00020991979 -384.906 0 103200 -384.906 -384.906 -6.577912e-08 -9.1478106e-08 -3.8595589e-07 2.8009663e-07 -384.906 0 103300 -384.906 -384.906 -3.7255125e-08 -8.6350196e-08 2.2883762e-08 -4.8298941e-08 -384.906 0 103303 -384.906 -384.906 2.2033909e-09 7.4435598e-09 6.8891114e-09 -7.7224985e-09 -384.906 0 Loop time of 0.553384 on 1 procs for 460 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.906000151 -384.906002245 -384.906002245 Force two-norm initial, final = 0.0456035 1.98196e-11 Force max component initial, final = 0.0322811 9.28482e-12 Final line search alpha, max atom move = 1 9.28482e-12 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50039 | 0.50039 | 0.50039 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012335 | 0.012335 | 0.012335 | 0.0 | 2.23 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.08 Other | | 0.04011 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:02:03 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04976 4.04976 4.04976 Created orthogonal box = (0 0 0) to (4.95993 2.86362 135.612) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61324 5.72723 7.0144 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 2 1 32 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) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -384.19034 -384.19034 2024.4934 -95.907789 -95.907789 6265.2959 -384.19034 0 100 -384.60256 -384.60256 -14.475588 18.94248 -63.40452 1.0352764 -384.60256 0 200 -384.60723 -384.60723 3.9518692 1.0216006 6.6338445 4.2001623 -384.60723 0 300 -384.60799 -384.60799 -12.442064 -26.723547 -39.834424 29.231778 -384.60799 0 400 -384.60819 -384.60819 -6.5529908 -0.61972687 -14.570682 -4.4685634 -384.60819 0 500 -384.60822 -384.60822 2.397339 1.2832455 3.9054422 2.0033293 -384.60822 0 600 -384.8308 -384.8308 -27.647879 66.80114 -147.73422 -2.0105616 -384.8308 0 700 -384.87932 -384.87932 -126.49902 -190.4763 -44.966138 -144.05461 -384.87932 0 800 -384.89189 -384.89189 -122.56832 152.86675 37.270288 -557.84201 -384.89189 0 900 -384.90237 -384.90237 -62.546338 -11.217052 -173.94692 -2.4750387 -384.90237 0 1000 -384.9051 -384.9051 -113.87975 -37.011646 -210.55267 -94.074943 -384.9051 0 1100 -384.91131 -384.91131 3.0577063 72.438356 24.431224 -87.696461 -384.91131 0 1200 -384.91195 -384.91195 4.9836612 1.4614364 2.2614946 11.228053 -384.91195 0 1300 -384.91213 -384.91213 -6.8869697 -5.8137755 -6.6839936 -8.1631401 -384.91213 0 1400 -384.91238 -384.91238 -16.49351 -37.260758 1.7440192 -13.963792 -384.91238 0 1500 -384.91246 -384.91246 -0.31271466 3.3327987 0.96897948 -5.2399222 -384.91246 0 1600 -384.91251 -384.91251 0.28896213 1.83418 0.058116751 -1.0254104 -384.91251 0 1700 -384.91257 -384.91257 -3.1627755 2.4707236 -12.803971 0.84492064 -384.91257 0 1800 -384.91259 -384.91259 -0.52085049 1.6235915 -5.7559003 2.5697573 -384.91259 0 1900 -384.9126 -384.9126 -0.83289669 -0.64434819 -0.26272085 -1.591621 -384.9126 0 2000 -384.91261 -384.91261 -0.56319273 -11.276696 10.78122 -1.1941023 -384.91261 0 2100 -384.91262 -384.91262 0.19487931 2.4121738 -1.5840204 -0.24351555 -384.91262 0 2200 -384.91262 -384.91262 -0.99378315 -1.0972681 -0.81172919 -1.0723521 -384.91262 0 2300 -384.91262 -384.91262 -0.54989631 0.12107607 -1.5865992 -0.1841658 -384.91262 0 2400 -384.91262 -384.91262 -0.78558107 -1.2735212 -1.0441103 -0.039111663 -384.91262 0 2500 -384.91263 -384.91263 -0.61645414 -0.47727266 -0.81240547 -0.5596843 -384.91263 0 2600 -384.91263 -384.91263 1.0478329 2.2947475 1.2855548 -0.43680356 -384.91263 0 2700 -384.91263 -384.91263 0.064829018 0.096002324 0.051028926 0.047455804 -384.91263 0 2771 -384.91263 -384.91263 -0.02755543 -0.019561735 -0.037065628 -0.026038928 -384.91263 0 Loop time of 3.60877 on 1 procs for 2771 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.190338177 -384.912625746 -384.912625746 Force two-norm initial, final = 8.11902 7.93193e-05 Force max component initial, final = 7.53214 4.44445e-05 Final line search alpha, max atom move = 1 4.44445e-05 Iterations, force evaluations = 2771 5537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5634 | 2.5634 | 2.5634 | 0.0 | 71.03 Neigh | 0.64164 | 0.64164 | 0.64164 | 0.0 | 17.78 Comm | 0.1244 | 0.1244 | 0.1244 | 0.0 | 3.45 Output | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2788 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19611 ave 19611 max 19611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19611 Ave neighs/atom = 169.06 Neighbor list builds = 985 Dangerous builds = 618 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2771 -384.17927 -384.17927 2033.3539 1375.0226 -1533.2676 6258.3068 -384.17927 0 2800 -384.56589 -384.56589 195.10225 337.55329 177.2818 70.471663 -384.56589 0 2900 -384.78548 -384.78548 184.54742 -341.01357 416.68022 477.97561 -384.78548 0 3000 -384.88413 -384.88413 -558.49462 -356.0755 -323.46559 -995.94277 -384.88413 0 3100 -384.90073 -384.90073 -28.308765 -35.761224 -134.76787 85.602795 -384.90073 0 3200 -384.9056 -384.9056 78.281618 73.157762 58.168728 103.51836 -384.9056 0 3300 -384.90709 -384.90709 -36.446991 -75.51413 -36.319329 2.492485 -384.90709 0 3400 -384.90738 -384.90738 -0.43280639 -3.5491862 5.3461916 -3.0954245 -384.90738 0 3500 -384.90759 -384.90759 3.6569518 4.8331242 -3.0483237 9.186055 -384.90759 0 3600 -384.90789 -384.90789 -4.7540087 -4.904438 -12.327879 2.9702907 -384.90789 0 3700 -384.90802 -384.90802 -1.1285573 -2.0602181 -0.49055964 -0.83489405 -384.90802 0 3800 -384.90805 -384.90805 0.25605351 0.13840438 0.23214809 0.39760806 -384.90805 0 3900 -384.90808 -384.90808 0.54286545 -2.5026038 4.2352221 -0.104022 -384.90808 0 4000 -384.90811 -384.90811 -2.6594234 -2.8317436 0.014528524 -5.1610552 -384.90811 0 4100 -384.90812 -384.90812 -0.032360617 0.016169544 -0.19320856 0.079957168 -384.90812 0 4200 -384.90812 -384.90812 0.32100163 0.36657442 0.28607382 0.31035665 -384.90812 0 4300 -384.90812 -384.90812 0.40707122 0.21183017 0.41773365 0.59164984 -384.90812 0 4400 -384.90812 -384.90812 -0.03594633 -0.12596407 -0.10210943 0.12023451 -384.90812 0 4500 -384.90812 -384.90812 -0.15225177 -0.11473663 -0.07862041 -0.26339828 -384.90812 0 4600 -384.90812 -384.90812 -0.11200207 -0.099868174 -0.10616548 -0.12997255 -384.90812 0 4700 -384.90812 -384.90812 -0.039016742 -0.055241137 -0.029044739 -0.032764351 -384.90812 0 4800 -384.90812 -384.90812 -0.012033208 -0.035598446 0.0076298781 -0.0081310562 -384.90812 0 4897 -384.90812 -384.90812 0.0037778254 -0.0073481329 0.017287743 0.0013938664 -384.90812 0 Loop time of 2.83113 on 1 procs for 2126 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.179274732 -384.908121108 -384.908121108 Force two-norm initial, final = 8.46163 3.04239e-05 Force max component initial, final = 7.52408 2.08427e-05 Final line search alpha, max atom move = 1 2.08427e-05 Iterations, force evaluations = 2126 4248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1634 | 2.1634 | 2.1634 | 0.0 | 76.41 Neigh | 0.34806 | 0.34806 | 0.34806 | 0.0 | 12.29 Comm | 0.081353 | 0.081353 | 0.081353 | 0.0 | 2.87 Output | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2379 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 591 Dangerous builds = 345 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4897 -384.77429 -384.77429 415.42626 -875.55147 1021.0554 1100.7749 -384.77429 0 4900 -384.77752 -384.77752 262.09016 249.51437 250.37332 286.38277 -384.77752 0 5000 -384.7902 -384.7902 4.5385854 9.6958317 7.5742262 -3.6543016 -384.7902 0 5100 -384.79028 -384.79028 -16.327311 -11.466231 -10.038115 -27.477587 -384.79028 0 5200 -384.79029 -384.79029 -1.8250687 -2.6637705 -0.89992257 -1.9115131 -384.79029 0 5300 -384.79029 -384.79029 0.0096745838 0.16146079 -0.027910512 -0.10452653 -384.79029 0 5400 -384.79029 -384.79029 0.067206967 0.1655153 0.04959173 -0.013486126 -384.79029 0 5500 -384.79029 -384.79029 -0.036131997 0.043926496 -0.052792089 -0.099530399 -384.79029 0 5600 -384.79029 -384.79029 -0.041584762 -0.051376749 0.033996982 -0.10737452 -384.79029 0 5700 -384.79029 -384.79029 -0.00034419226 -0.00093911484 0.0016514715 -0.0017449335 -384.79029 0 5800 -384.79029 -384.79029 -0.00080097767 0.00029049517 -0.0023984105 -0.00029501764 -384.79029 0 5900 -384.79029 -384.79029 -2.9054583e-05 7.0443975e-05 -0.00010017765 -5.7430076e-05 -384.79029 0 6000 -384.79029 -384.79029 2.7278523e-06 3.627549e-06 2.2123577e-06 2.3436501e-06 -384.79029 0 6039 -384.79029 -384.79029 -8.2524736e-10 3.1041091e-10 4.3649833e-09 -7.1511363e-09 -384.79029 0 Loop time of 1.48278 on 1 procs for 1142 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.774291687 -384.790285855 -384.790285855 Force two-norm initial, final = 2.12205 1.39804e-11 Force max component initial, final = 1.32344 8.59321e-12 Final line search alpha, max atom move = 1 8.59321e-12 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2353 | 1.2353 | 1.2353 | 0.0 | 83.31 Neigh | 0.096858 | 0.096858 | 0.096858 | 0.0 | 6.53 Comm | 0.038425 | 0.038425 | 0.038425 | 0.0 | 2.59 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.02 Modify | 0.0012102 | 0.0012102 | 0.0012102 | 0.0 | 0.08 Other | | 0.1107 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 126 Dangerous builds = 81 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6039 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6039 -384.79014 -384.79014 0.49475999 -0.57528171 0.82433113 1.2352306 -384.79014 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: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6039 -384.79014 -384.79014 0.49475999 -0.57528171 0.82433113 1.2352306 -384.79014 0 6100 -384.79014 -384.79014 -0.0065448549 0.0072623871 0.034193387 -0.061090338 -384.79014 0 6102 -384.79014 -384.79014 -0.052120336 -0.051376398 -0.059324248 -0.045660361 -384.79014 0 Loop time of 0.0710618 on 1 procs for 63 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790141755 -384.790141803 -384.790141803 Force two-norm initial, final = 0.00201075 0.000111876 Force max component initial, final = 0.00148586 7.13612e-05 Final line search alpha, max atom move = 1 7.13612e-05 Iterations, force evaluations = 63 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062145 | 0.062145 | 0.062145 | 0.0 | 87.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020354 | 0.0020354 | 0.0020354 | 0.0 | 2.86 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.07 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.09 Other | | 0.006761 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6102 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6102 -384.79004 -384.79004 0.29807812 -0.44767485 0.53938809 0.80252111 -384.79004 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6102 -384.79004 -384.79004 0.29807812 -0.44767485 0.53938809 0.80252111 -384.79004 0 6200 -384.79004 -384.79004 0.012424332 0.058571237 0.0017295644 -0.023027804 -384.79004 0 6226 -384.79004 -384.79004 0.073647904 0.030040193 0.042001719 0.1489018 -384.79004 0 Loop time of 0.144158 on 1 procs for 124 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790042394 -384.790042433 -384.790042433 Force two-norm initial, final = 0.00139026 0.000192039 Force max component initial, final = 0.000965354 0.000179114 Final line search alpha, max atom move = 1 0.000179114 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1256 | 0.1256 | 0.1256 | 0.0 | 87.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040607 | 0.0040607 | 0.0040607 | 0.0 | 2.82 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.10 Other | | 0.01432 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6226 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6226 -384.79033 -384.79033 -1.0975232 -0.71069386 -2.698102 0.11622631 -384.79033 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6226 -384.79033 -384.79033 -1.0975232 -0.71069386 -2.698102 0.11622631 -384.79033 0 6300 -384.79033 -384.79033 0.15426192 0.19390664 0.11515011 0.15372902 -384.79033 0 6400 -384.79033 -384.79033 -0.0002547864 -1.9994814e-05 -0.00016225173 -0.00058211264 -384.79033 0 6500 -384.79033 -384.79033 -0.00028537722 -0.00037292374 -0.00021282487 -0.00027038306 -384.79033 0 6510 -384.79033 -384.79033 9.9052763e-06 -7.8961546e-05 3.9497444e-05 6.9179932e-05 -384.79033 0 Loop time of 0.293596 on 1 procs for 284 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 = -384.790328952 -384.790329009 -384.790329009 Force two-norm initial, final = 0.00341917 1.36088e-07 Force max component initial, final = 0.00324555 9.49828e-08 Final line search alpha, max atom move = 1 9.49828e-08 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25865 | 0.25865 | 0.25865 | 0.0 | 88.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080824 | 0.0080824 | 0.0080824 | 0.0 | 2.75 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.11 Other | | 0.02649 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6510 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6510 -384.79001 -384.79001 1.2920931 0.60951165 2.955094 0.3116736 -384.79001 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6510 -384.79001 -384.79001 1.2920931 0.60951165 2.955094 0.3116736 -384.79001 0 6600 -384.79001 -384.79001 -0.004312429 -0.035681513 0.04670794 -0.023963714 -384.79001 0 6700 -384.79001 -384.79001 -0.0046846866 -0.017881256 -0.00031666853 0.0041438647 -384.79001 0 6800 -384.79001 -384.79001 -7.6180752e-05 3.1634035e-05 -0.0023683582 0.0021081819 -384.79001 0 6900 -384.79001 -384.79001 0.00011625811 -0.0006417133 0.0013180676 -0.00032757995 -384.79001 0 7000 -384.79001 -384.79001 -4.9392445e-10 1.3067561e-08 1.0157791e-08 -2.4707125e-08 -384.79001 0 7063 -384.79001 -384.79001 -6.4587501e-09 -1.9532411e-08 6.7727472e-09 -6.616587e-09 -384.79001 0 Loop time of 0.738089 on 1 procs for 553 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790009493 -384.790009521 -384.790009521 Force two-norm initial, final = 0.003674 2.62905e-11 Force max component initial, final = 0.00355468 2.34956e-11 Final line search alpha, max atom move = 1 2.34956e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67573 | 0.67573 | 0.67573 | 0.0 | 91.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014834 | 0.014834 | 0.014834 | 0.0 | 2.01 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.07 Other | | 0.04694 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7063 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7063 -384.79004 -384.79004 -0.12076053 0.13093647 -0.21460271 -0.27861536 -384.79004 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7063 -384.79004 -384.79004 -0.12076053 0.13093647 -0.21460271 -0.27861536 -384.79004 0 7100 -384.79004 -384.79004 0.0089636175 0.01511403 0.017439464 -0.0056626415 -384.79004 0 7147 -384.79004 -384.79004 -0.00051438659 0.0086019887 -0.014223634 0.0040784857 -384.79004 0 Loop time of 0.082094 on 1 procs for 84 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790042426 -384.790042434 -384.790042434 Force two-norm initial, final = 0.000512222 2.0842e-05 Force max component initial, final = 0.000335147 1.71096e-05 Final line search alpha, max atom move = 1 1.71096e-05 Iterations, force evaluations = 84 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072576 | 0.072576 | 0.072576 | 0.0 | 88.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022864 | 0.0022864 | 0.0022864 | 0.0 | 2.79 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.08 Other | | 0.007142 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7147 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7147 -384.79002 -384.79002 0.064405375 -0.062482593 0.10015947 0.15553925 -384.79002 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7147 -384.79002 -384.79002 0.064405375 -0.062482593 0.10015947 0.15553925 -384.79002 0 7200 -384.79002 -384.79002 -0.0010868126 -0.0021698097 -0.0012363055 0.00014567735 -384.79002 0 7300 -384.79002 -384.79002 -0.00031448638 -0.0002507024 -0.00035415504 -0.00033860168 -384.79002 0 7400 -384.79002 -384.79002 -2.1113007e-07 2.1645817e-06 4.0075957e-06 -6.8055676e-06 -384.79002 0 7455 -384.79002 -384.79002 -1.6913052e-08 -2.9898281e-08 -1.0417965e-08 -1.0422909e-08 -384.79002 0 Loop time of 0.311398 on 1 procs for 308 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790024577 -384.790024579 -384.790024579 Force two-norm initial, final = 0.000265156 6.57088e-11 Force max component initial, final = 0.000187098 3.59647e-11 Final line search alpha, max atom move = 1 3.59647e-11 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27407 | 0.27407 | 0.27407 | 0.0 | 88.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090115 | 0.0090115 | 0.0090115 | 0.0 | 2.89 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.11 Other | | 0.02792 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7455 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7455 -384.79001 -384.79001 0.055869657 -0.059902751 0.10027698 0.12723474 -384.79001 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7455 -384.79001 -384.79001 0.055869657 -0.059902751 0.10027698 0.12723474 -384.79001 0 7500 -384.79001 -384.79001 4.3233928e-06 0.0014160713 0.00097716433 -0.0023802654 -384.79001 0 7600 -384.79001 -384.79001 0.00019055892 0.00023639697 4.6671308e-05 0.00028860848 -384.79001 0 7700 -384.79001 -384.79001 4.6332521e-08 8.7857811e-07 -9.2135001e-07 1.8176946e-07 -384.79001 0 7800 -384.79001 -384.79001 4.2295889e-08 4.5758422e-08 4.2017156e-08 3.9112088e-08 -384.79001 0 7897 -384.79001 -384.79001 -4.5404603e-09 -3.0736199e-09 -6.8752778e-09 -3.6724833e-09 -384.79001 0 Loop time of 0.452693 on 1 procs for 442 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790009519 -384.790009521 -384.790009521 Force two-norm initial, final = 0.000239658 1.02383e-11 Force max component initial, final = 0.000153051 8.27029e-12 Final line search alpha, max atom move = 1 8.27029e-12 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39877 | 0.39877 | 0.39877 | 0.0 | 88.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012567 | 0.012567 | 0.012567 | 0.0 | 2.78 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.10 Other | | 0.04085 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7897 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7897 -384.79034 -384.79034 -1.3305372 -0.57333902 -3.0277478 -0.39052466 -384.79034 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7897 -384.79034 -384.79034 -1.3305372 -0.57333902 -3.0277478 -0.39052466 -384.79034 0 7900 -384.79034 -384.79034 0.25132968 0.091333338 0.37180526 0.29085045 -384.79034 0 8000 -384.79034 -384.79034 0.00093116415 0.00091774259 0.00079200394 0.0010837459 -384.79034 0 8100 -384.79034 -384.79034 5.6175265e-06 6.1506033e-06 5.7280885e-06 4.9738878e-06 -384.79034 0 8112 -384.79034 -384.79034 -1.0988306e-07 2.8114786e-06 -1.3236451e-06 -1.8174827e-06 -384.79034 0 Loop time of 0.226234 on 1 procs for 215 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 = -384.790337859 -384.790337879 -384.790337879 Force two-norm initial, final = 0.00375176 6.86671e-09 Force max component initial, final = 0.00364208 3.38192e-09 Final line search alpha, max atom move = 1 3.38192e-09 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19899 | 0.19899 | 0.19899 | 0.0 | 87.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063341 | 0.0063341 | 0.0063341 | 0.0 | 2.80 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.03 Modify | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.10 Other | | 0.0206 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8112 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8112 -384.79 -384.79 1.3549821 0.54753769 3.0724034 0.44500517 -384.79 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8112 -384.79 -384.79 1.3549821 0.54753769 3.0724034 0.44500517 -384.79 0 8200 -384.79 -384.79 -0.067510691 -0.07494123 -0.073882998 -0.053707846 -384.79 0 8300 -384.79 -384.79 -1.5051061e-05 -5.4192918e-05 -4.1911647e-05 5.0951382e-05 -384.79 0 8400 -384.79 -384.79 1.8120464e-05 7.3221184e-06 -5.9133804e-05 0.00010617308 -384.79 0 8500 -384.79 -384.79 -1.256677e-08 2.6274562e-07 -8.7307647e-08 -2.1313828e-07 -384.79 0 8582 -384.79 -384.79 9.5159609e-09 9.5010729e-09 1.0551309e-08 8.4955005e-09 -384.79 0 Loop time of 0.435328 on 1 procs for 470 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 = -384.790003024 -384.790003041 -384.790003041 Force two-norm initial, final = 0.003804 2.26645e-11 Force max component initial, final = 0.00369579 1.26921e-11 Final line search alpha, max atom move = 1 1.26921e-11 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38536 | 0.38536 | 0.38536 | 0.0 | 88.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011828 | 0.011828 | 0.011828 | 0.0 | 2.72 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.10 Other | | 0.03766 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8582 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8582 -384.79001 -384.79001 -0.024539262 0.025748763 -0.04484186 -0.054524689 -384.79001 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8582 -384.79001 -384.79001 -0.024539262 0.025748763 -0.04484186 -0.054524689 -384.79001 0 8600 -384.79001 -384.79001 -0.0045562639 -0.0057864932 -0.0056399869 -0.0022423117 -384.79001 0 8700 -384.79001 -384.79001 -0.00014036581 -0.00015866252 -6.1086324e-05 -0.00020134859 -384.79001 0 8800 -384.79001 -384.79001 -4.8849567e-07 -1.9163685e-06 -1.3574101e-06 1.8082916e-06 -384.79001 0 8900 -384.79001 -384.79001 -3.5790143e-09 -1.2240258e-08 4.913693e-09 -3.410478e-09 -384.79001 0 8973 -384.79001 -384.79001 -1.3873716e-08 -2.8905958e-08 -1.3804515e-08 1.0893274e-09 -384.79001 0 Loop time of 0.412407 on 1 procs for 391 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 = -384.790009521 -384.790009521 -384.790009521 Force two-norm initial, final = 0.00010774 4.01519e-11 Force max component initial, final = 6.55879e-05 3.4771e-11 Final line search alpha, max atom move = 1 3.4771e-11 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36278 | 0.36278 | 0.36278 | 0.0 | 87.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011416 | 0.011416 | 0.011416 | 0.0 | 2.77 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.09 Other | | 0.03773 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8973 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8973 -384.79001 -384.79001 0.012553189 -0.01322557 0.022863424 0.028021713 -384.79001 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8973 -384.79001 -384.79001 0.012553189 -0.01322557 0.022863424 0.028021713 -384.79001 0 9000 -384.79001 -384.79001 -9.9493348e-05 -0.0014221687 0.0019003053 -0.0007766166 -384.79001 0 9054 -384.79001 -384.79001 -1.0242075e-05 0.00017301418 0.00017055939 -0.0003742998 -384.79001 0 Loop time of 0.086411 on 1 procs for 81 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790006194 -384.790006194 -384.790006194 Force two-norm initial, final = 5.48645e-05 5.37463e-07 Force max component initial, final = 3.37074e-05 4.50246e-07 Final line search alpha, max atom move = 1 4.50246e-07 Iterations, force evaluations = 81 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075843 | 0.075843 | 0.075843 | 0.0 | 87.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024698 | 0.0024698 | 0.0024698 | 0.0 | 2.86 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.09 Other | | 0.007994 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9054 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9054 -384.79 -384.79 0.011977513 -0.012353193 0.022152351 0.026133381 -384.79 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9054 -384.79 -384.79 0.011977513 -0.012353193 0.022152351 0.026133381 -384.79 0 9100 -384.79 -384.79 -0.00033767566 -0.00021030118 -0.00080872023 5.9944417e-06 -384.79 0 9200 -384.79 -384.79 -4.9215145e-07 1.2499677e-05 -1.2558204e-05 -1.417927e-06 -384.79 0 9285 -384.79 -384.79 1.4188055e-08 -4.902339e-08 8.700659e-09 8.2886897e-08 -384.79 0 Loop time of 0.244357 on 1 procs for 231 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790003041 -384.790003041 -384.790003041 Force two-norm initial, final = 5.26628e-05 1.17902e-10 Force max component initial, final = 3.14359e-05 9.97048e-11 Final line search alpha, max atom move = 1 9.97048e-11 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2147 | 0.2147 | 0.2147 | 0.0 | 87.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068574 | 0.0068574 | 0.0068574 | 0.0 | 2.81 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.10 Other | | 0.02252 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9285 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9285 -384.79 -384.79 0.011422406 -0.011826801 0.02110025 0.02499377 -384.79 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9285 -384.79 -384.79 0.011422406 -0.011826801 0.02110025 0.02499377 -384.79 0 9300 -384.79 -384.79 0.0079184877 0.0084256679 0.0075794304 0.0077503649 -384.79 0 9400 -384.79 -384.79 6.4444065e-08 6.4354933e-06 2.69075e-06 -8.932911e-06 -384.79 0 9472 -384.79 -384.79 5.0545317e-08 4.1925147e-08 5.8449281e-08 5.1261522e-08 -384.79 0 Loop time of 0.202526 on 1 procs for 187 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790000063 -384.790000063 -384.790000063 Force two-norm initial, final = 5.09442e-05 1.25205e-10 Force max component initial, final = 3.00651e-05 7.03088e-11 Final line search alpha, max atom move = 1 7.03088e-11 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17795 | 0.17795 | 0.17795 | 0.0 | 87.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005656 | 0.005656 | 0.005656 | 0.0 | 2.79 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.02 Modify | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.09 Other | | 0.01871 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9472 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9472 -384.79034 -384.79034 -1.3664953 -0.53575157 -3.0936849 -0.47004936 -384.79034 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9472 -384.79034 -384.79034 -1.3664953 -0.53575157 -3.0936849 -0.47004936 -384.79034 0 9500 -384.79034 -384.79034 0.0048571612 -0.0041621665 0.015048987 0.0036846629 -384.79034 0 9600 -384.79034 -384.79034 -0.0003144515 -0.0034052217 0.015399536 -0.012937669 -384.79034 0 9700 -384.79034 -384.79034 0.0090331446 0.0018849974 0.0083780857 0.016836351 -384.79034 0 9800 -384.79034 -384.79034 -0.0047662716 -0.0068880857 -0.0041441418 -0.0032665874 -384.79034 0 9867 -384.79034 -384.79034 0.0014537824 0.0014975716 0.0014395899 0.0014241857 -384.79034 0 Loop time of 0.38479 on 1 procs for 395 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 = -384.790337863 -384.790337879 -384.790337879 Force two-norm initial, final = 0.00382957 3.39659e-06 Force max component initial, final = 0.0037214 1.80143e-06 Final line search alpha, max atom move = 1 1.80143e-06 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3399 | 0.3399 | 0.3399 | 0.0 | 88.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010522 | 0.010522 | 0.010522 | 0.0 | 2.73 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.10 Other | | 0.03391 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9867 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9867 -384.79034 -384.79034 -0.0041349328 0.0067633355 -0.0089628804 -0.010205253 -384.79034 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9867 -384.79034 -384.79034 -0.0041349328 0.0067633355 -0.0089628804 -0.010205253 -384.79034 0 9900 -384.79034 -384.79034 -0.0064712369 -0.0013069531 -0.011890625 -0.0062161322 -384.79034 0 9926 -384.79034 -384.79034 0.0035740511 0.0035919366 0.0035694483 0.0035607685 -384.79034 0 Loop time of 0.056155 on 1 procs for 59 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790339184 -384.790339184 -384.790339184 Force two-norm initial, final = 2.32345e-05 7.45179e-06 Force max component initial, final = 1.22759e-05 4.32074e-06 Final line search alpha, max atom move = 1 4.32074e-06 Iterations, force evaluations = 59 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049723 | 0.049723 | 0.049723 | 0.0 | 88.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015152 | 0.0015152 | 0.0015152 | 0.0 | 2.70 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.11 Other | | 0.004838 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9926 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9926 -384.79034 -384.79034 0.0063905633 0.00093891656 0.0088080857 0.0094246876 -384.79034 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9926 -384.79034 -384.79034 0.0063905633 0.00093891656 0.0088080857 0.0094246876 -384.79034 0 10000 -384.79034 -384.79034 -2.2086188e-05 -1.8305801e-05 -2.6043825e-05 -2.1908937e-05 -384.79034 0 10100 -384.79034 -384.79034 1.080742e-08 1.4653903e-08 3.6757848e-10 1.7400778e-08 -384.79034 0 10110 -384.79034 -384.79034 5.0073151e-09 2.7313544e-09 5.7754518e-09 6.5151391e-09 -384.79034 0 Loop time of 0.172445 on 1 procs for 184 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790338526 -384.790338526 -384.790338526 Force two-norm initial, final = 1.71495e-05 1.15328e-11 Force max component initial, final = 1.1337e-05 7.83706e-12 Final line search alpha, max atom move = 1 7.83706e-12 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15251 | 0.15251 | 0.15251 | 0.0 | 88.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046988 | 0.0046988 | 0.0046988 | 0.0 | 2.72 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.10 Other | | 0.01502 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10110 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10110 -384.79034 -384.79034 0.0027725063 -0.0026128547 0.0051644688 0.0057659049 -384.79034 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10110 -384.79034 -384.79034 0.0027725063 -0.0026128547 0.0051644688 0.0057659049 -384.79034 0 10200 -384.79034 -384.79034 -8.4726915e-07 -2.8666016e-06 -2.3285722e-06 2.6533663e-06 -384.79034 0 10272 -384.79034 -384.79034 4.0436752e-09 1.24788e-08 -5.2026718e-10 1.7249284e-10 -384.79034 0 Loop time of 0.161426 on 1 procs for 162 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 = -384.790337879 -384.790337879 -384.790337879 Force two-norm initial, final = 1.21858e-05 2.81929e-11 Force max component initial, final = 6.93581e-06 1.50108e-11 Final line search alpha, max atom move = 1 1.50108e-11 Iterations, force evaluations = 162 324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14243 | 0.14243 | 0.14243 | 0.0 | 88.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044408 | 0.0044408 | 0.0044408 | 0.0 | 2.75 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.09 Other | | 0.01439 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10272 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10272 -384.79034 -384.79034 0.0027284965 -0.0025726789 0.0050902863 0.0056678821 -384.79034 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10272 -384.79034 -384.79034 0.0027284965 -0.0025726789 0.0050902863 0.0056678821 -384.79034 0 10300 -384.79034 -384.79034 -0.00017088525 -0.00017466899 -0.00016900653 -0.00016898023 -384.79034 0 10400 -384.79034 -384.79034 -7.4531723e-09 -8.7051402e-08 3.4776344e-08 2.9915541e-08 -384.79034 0 10446 -384.79034 -384.79034 -4.6871359e-08 -5.039598e-08 -4.9142054e-08 -4.1076041e-08 -384.79034 0 Loop time of 0.178872 on 1 procs for 174 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790337242 -384.790337242 -384.790337242 Force two-norm initial, final = 1.20559e-05 1.14798e-10 Force max component initial, final = 6.8179e-06 6.06213e-11 Final line search alpha, max atom move = 1 6.06213e-11 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15762 | 0.15762 | 0.15762 | 0.0 | 88.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049214 | 0.0049214 | 0.0049214 | 0.0 | 2.75 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.11 Other | | 0.01609 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10446 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10446 -384.79034 -384.79034 0.0026844392 -0.002532572 0.0050160631 0.0055698265 -384.79034 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10446 -384.79034 -384.79034 0.0026844392 -0.002532572 0.0050160631 0.0055698265 -384.79034 0 10500 -384.79034 -384.79034 -0.001406623 -0.0014265435 -0.0013889876 -0.0014043381 -384.79034 0 10600 -384.79034 -384.79034 -1.5230055e-07 -6.998602e-08 -1.8560388e-07 -2.0131176e-07 -384.79034 0 10700 -384.79034 -384.79034 -3.8956397e-08 -3.6025044e-08 -4.3020751e-08 -3.7823397e-08 -384.79034 0 10800 -384.79034 -384.79034 9.1429171e-09 3.3725478e-08 -7.7191757e-09 1.4224495e-09 -384.79034 0 10876 -384.79034 -384.79034 1.4254837e-09 2.5568706e-09 -1.591453e-09 3.3110334e-09 -384.79034 0 Loop time of 0.437479 on 1 procs for 430 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790336617 -384.790336617 -384.790336617 Force two-norm initial, final = 1.19267e-05 6.2605e-12 Force max component initial, final = 6.69995e-06 3.98284e-12 Final line search alpha, max atom move = 1 3.98284e-12 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38563 | 0.38563 | 0.38563 | 0.0 | 88.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01212 | 0.01212 | 0.01212 | 0.0 | 2.77 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.10 Other | | 0.03922 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10876 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10876 -384.79034 -384.79034 0.0026404753 -0.0024923537 0.0049419291 0.0054718505 -384.79034 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10876 -384.79034 -384.79034 0.0026404753 -0.0024923537 0.0049419291 0.0054718505 -384.79034 0 10900 -384.79034 -384.79034 -0.00041251108 -0.00035450248 -0.00041086225 -0.0004721685 -384.79034 0 11000 -384.79034 -384.79034 -5.9652641e-06 -7.9673865e-06 -5.2821726e-06 -4.6462332e-06 -384.79034 0 11062 -384.79034 -384.79034 3.4203373e-09 4.2891573e-09 2.5026413e-09 3.4692131e-09 -384.79034 0 Loop time of 0.186469 on 1 procs for 186 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790336002 -384.790336002 -384.790336002 Force two-norm initial, final = 1.17983e-05 1.04319e-11 Force max component initial, final = 6.58209e-06 5.15943e-12 Final line search alpha, max atom move = 1 5.15943e-12 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16438 | 0.16438 | 0.16438 | 0.0 | 88.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005229 | 0.005229 | 0.005229 | 0.0 | 2.80 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.10 Other | | 0.01664 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11062 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11062 -384.79034 -384.79034 0.0025964656 -0.0024521851 0.0048677521 0.0053738299 -384.79034 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11062 -384.79034 -384.79034 0.0025964656 -0.0024521851 0.0048677521 0.0053738299 -384.79034 0 11100 -384.79034 -384.79034 -0.001852002 -0.0027245771 -0.0022123133 -0.00061911571 -384.79034 0 11200 -384.79034 -384.79034 -1.4581826e-06 -1.8868515e-06 -1.2526708e-06 -1.2350256e-06 -384.79034 0 11274 -384.79034 -384.79034 1.8646862e-09 2.5926256e-09 2.0782497e-09 9.2318332e-10 -384.79034 0 Loop time of 0.211237 on 1 procs for 212 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 = -384.790335399 -384.790335399 -384.790335399 Force two-norm initial, final = 1.16706e-05 4.71858e-12 Force max component initial, final = 6.46418e-06 3.11867e-12 Final line search alpha, max atom move = 1 3.11867e-12 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18633 | 0.18633 | 0.18633 | 0.0 | 88.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058677 | 0.0058677 | 0.0058677 | 0.0 | 2.78 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.10 Other | | 0.0188 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11274 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11274 -384.79033 -384.79033 0.0025524529 -0.0024120186 0.0047935711 0.005275806 -384.79033 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11274 -384.79033 -384.79033 0.0025524529 -0.0024120186 0.0047935711 0.005275806 -384.79033 0 11300 -384.79033 -384.79033 -3.4070097e-05 -0.0014043516 -0.00097133171 0.002273473 -384.79033 0 11400 -384.79033 -384.79033 -2.8673543e-09 -2.4116346e-08 -1.2526142e-08 2.8040425e-08 -384.79033 0 11500 -384.79033 -384.79033 -1.1925699e-08 -1.576909e-08 -1.4030791e-08 -5.9772157e-09 -384.79033 0 11557 -384.79033 -384.79033 1.6622535e-09 2.3199072e-09 1.6495118e-09 1.0173414e-09 -384.79033 0 Loop time of 0.277203 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 = -384.790334806 -384.790334806 -384.790334806 Force two-norm initial, final = 1.15437e-05 4.60076e-12 Force max component initial, final = 6.34627e-06 2.79062e-12 Final line search alpha, max atom move = 1 2.79062e-12 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24465 | 0.24465 | 0.24465 | 0.0 | 88.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076299 | 0.0076299 | 0.0076299 | 0.0 | 2.75 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.10 Other | | 0.02457 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11557 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11557 -384.79033 -384.79033 0.0025084384 -0.0023718581 0.0047193854 0.005177788 -384.79033 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11557 -384.79033 -384.79033 0.0025084384 -0.0023718581 0.0047193854 0.005177788 -384.79033 0 11600 -384.79033 -384.79033 0.00029681106 0.00020994958 0.00033932013 0.00034116347 -384.79033 0 11700 -384.79033 -384.79033 1.4086969e-07 1.9812583e-07 8.4005058e-08 1.404782e-07 -384.79033 0 11740 -384.79033 -384.79033 -9.1594635e-09 -2.5255378e-08 -6.2592038e-09 4.036191e-09 -384.79033 0 Loop time of 0.171776 on 1 procs for 183 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 = -384.790334225 -384.790334225 -384.790334225 Force two-norm initial, final = 1.14176e-05 3.74908e-11 Force max component initial, final = 6.22836e-06 3.03797e-11 Final line search alpha, max atom move = 1 3.03797e-11 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.152 | 0.152 | 0.152 | 0.0 | 88.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047388 | 0.0047388 | 0.0047388 | 0.0 | 2.76 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.11 Other | | 0.0148 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11740 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11740 -384.79033 -384.79033 0.0024644134 -0.0023317233 0.0046451943 0.0050797692 -384.79033 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11740 -384.79033 -384.79033 0.0024644134 -0.0023317233 0.0046451943 0.0050797692 -384.79033 0 11800 -384.79033 -384.79033 -0.00020600698 -0.00025433455 -0.00019077523 -0.00017291115 -384.79033 0 11900 -384.79033 -384.79033 -3.0438867e-09 -3.3646591e-09 2.7650322e-09 -8.5320334e-09 -384.79033 0 11936 -384.79033 -384.79033 1.6124202e-08 2.3445209e-08 1.1278243e-08 1.3649154e-08 -384.79033 0 Loop time of 0.175147 on 1 procs for 196 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790333654 -384.790333654 -384.790333654 Force two-norm initial, final = 1.12923e-05 3.55983e-11 Force max component initial, final = 6.11046e-06 2.82022e-11 Final line search alpha, max atom move = 1 2.82022e-11 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15532 | 0.15532 | 0.15532 | 0.0 | 88.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048041 | 0.0048041 | 0.0048041 | 0.0 | 2.74 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.04 Modify | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.10 Other | | 0.01479 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11936 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11936 -384.79033 -384.79033 0.002420427 -0.0022915061 0.0045710296 0.0049817575 -384.79033 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11936 -384.79033 -384.79033 0.002420427 -0.0022915061 0.0045710296 0.0049817575 -384.79033 0 12000 -384.79033 -384.79033 -0.00012914075 -0.00012989727 -0.00015693885 -0.00010058614 -384.79033 0 12100 -384.79033 -384.79033 -2.5396878e-09 -1.19763e-08 -1.7124833e-09 6.0697201e-09 -384.79033 0 12139 -384.79033 -384.79033 1.6545734e-09 4.2367637e-09 3.2686208e-10 4.0009448e-10 -384.79033 0 Loop time of 0.195118 on 1 procs for 203 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790333094 -384.790333094 -384.790333094 Force two-norm initial, final = 1.11679e-05 8.57966e-12 Force max component initial, final = 5.99256e-06 5.0964e-12 Final line search alpha, max atom move = 1 5.0964e-12 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17253 | 0.17253 | 0.17253 | 0.0 | 88.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053439 | 0.0053439 | 0.0053439 | 0.0 | 2.74 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.10 Other | | 0.01701 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12139 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12139 -384.79033 -384.79033 0.0023764033 -0.0022513527 0.0044968372 0.0048837255 -384.79033 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12139 -384.79033 -384.79033 0.0023764033 -0.0022513527 0.0044968372 0.0048837255 -384.79033 0 12200 -384.79033 -384.79033 0.0001243546 0.0001221855 0.00012591079 0.00012496751 -384.79033 0 12300 -384.79033 -384.79033 2.4505836e-07 2.1821743e-07 2.9361035e-07 2.2334729e-07 -384.79033 0 12317 -384.79033 -384.79033 8.8668553e-10 -2.6559787e-08 -1.7947636e-08 4.716748e-08 -384.79033 0 Loop time of 0.173288 on 1 procs for 178 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 = -384.790332545 -384.790332545 -384.790332545 Force two-norm initial, final = 1.10443e-05 7.0354e-11 Force max component initial, final = 5.87463e-06 5.67378e-11 Final line search alpha, max atom move = 1 5.67378e-11 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15295 | 0.15295 | 0.15295 | 0.0 | 88.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047677 | 0.0047677 | 0.0047677 | 0.0 | 2.75 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.10 Other | | 0.01537 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12317 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12317 -384.79033 -384.79033 0.0023323741 -0.0022112393 0.0044226377 0.0047857239 -384.79033 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12317 -384.79033 -384.79033 0.0023323741 -0.0022112393 0.0044226377 0.0047857239 -384.79033 0 12400 -384.79033 -384.79033 4.3384222e-07 -5.2166799e-06 6.0171939e-06 5.0101267e-07 -384.79033 0 12468 -384.79033 -384.79033 1.7153687e-08 3.3078635e-08 1.7410637e-08 9.7179073e-10 -384.79033 0 Loop time of 0.148677 on 1 procs for 151 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 = -384.790332007 -384.790332007 -384.790332007 Force two-norm initial, final = 1.09217e-05 4.67706e-11 Force max component initial, final = 5.75675e-06 3.97903e-11 Final line search alpha, max atom move = 1 3.97903e-11 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13118 | 0.13118 | 0.13118 | 0.0 | 88.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004096 | 0.004096 | 0.004096 | 0.0 | 2.75 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.02 Modify | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.09 Other | | 0.01325 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12468 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12468 -384.79033 -384.79033 0.0022883281 -0.0021710879 0.0043484924 0.0046875797 -384.79033 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12468 -384.79033 -384.79033 0.0022883281 -0.0021710879 0.0043484924 0.0046875797 -384.79033 0 12500 -384.79033 -384.79033 -0.0022014835 -0.0031343431 -0.0019878589 -0.0014822486 -384.79033 0 12600 -384.79033 -384.79033 -8.3942606e-07 -8.7682394e-07 -8.1846737e-07 -8.2298687e-07 -384.79033 0 12636 -384.79033 -384.79033 1.4211091e-07 2.0795824e-07 1.1264881e-07 1.0572568e-07 -384.79033 0 Loop time of 0.168623 on 1 procs for 168 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.79033148 -384.79033148 -384.79033148 Force two-norm initial, final = 1.07999e-05 3.15402e-10 Force max component initial, final = 5.63869e-06 2.50153e-10 Final line search alpha, max atom move = 1 2.50153e-10 Iterations, force evaluations = 168 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14867 | 0.14867 | 0.14867 | 0.0 | 88.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046582 | 0.0046582 | 0.0046582 | 0.0 | 2.76 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.03 Modify | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.10 Other | | 0.01508 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12636 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12636 -384.79033 -384.79033 0.0022444456 -0.0021307364 0.0042744076 0.0045896656 -384.79033 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12636 -384.79033 -384.79033 0.0022444456 -0.0021307364 0.0042744076 0.0045896656 -384.79033 0 12700 -384.79033 -384.79033 -7.6049985e-07 1.7818949e-05 2.4355791e-05 -4.445624e-05 -384.79033 0 12800 -384.79033 -384.79033 1.9828412e-08 2.5141178e-08 2.1856095e-08 1.2487964e-08 -384.79033 0 12830 -384.79033 -384.79033 1.1179985e-08 7.7255394e-09 -6.4127238e-09 3.2227138e-08 -384.79033 0 Loop time of 0.194964 on 1 procs for 194 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790330964 -384.790330964 -384.790330964 Force two-norm initial, final = 1.06793e-05 4.09317e-11 Force max component initial, final = 5.52091e-06 3.8766e-11 Final line search alpha, max atom move = 1 3.8766e-11 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17175 | 0.17175 | 0.17175 | 0.0 | 88.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053756 | 0.0053756 | 0.0053756 | 0.0 | 2.76 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.02 Modify | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.09 Other | | 0.01763 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12830 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12830 -384.79033 -384.79033 0.0022003224 -0.0020907355 0.0042001095 0.0044915931 -384.79033 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12830 -384.79033 -384.79033 0.0022003224 -0.0020907355 0.0042001095 0.0044915931 -384.79033 0 12900 -384.79033 -384.79033 -3.2676259e-06 0.00015259049 0.00014070099 -0.00030309436 -384.79033 0 13000 -384.79033 -384.79033 -7.5810244e-08 -5.9504077e-08 -1.3255563e-07 -3.5371023e-08 -384.79033 0 13025 -384.79033 -384.79033 -2.3357449e-09 -3.523297e-09 -2.0263652e-09 -1.4575725e-09 -384.79033 0 Loop time of 0.260233 on 1 procs for 195 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790330459 -384.790330459 -384.790330459 Force two-norm initial, final = 1.05595e-05 7.32798e-12 Force max component initial, final = 5.40294e-06 4.23817e-12 Final line search alpha, max atom move = 1 4.23817e-12 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23456 | 0.23456 | 0.23456 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058565 | 0.0058565 | 0.0058565 | 0.0 | 2.25 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.01 Modify | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.08 Other | | 0.01957 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13025 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13025 -384.79033 -384.79033 0.0021563168 -0.0020505437 0.0041259357 0.0043935583 -384.79033 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13025 -384.79033 -384.79033 0.0021563168 -0.0020505437 0.0041259357 0.0043935583 -384.79033 0 13100 -384.79033 -384.79033 3.182812e-07 1.2931905e-06 1.1226322e-06 -1.4609791e-06 -384.79033 0 13116 -384.79033 -384.79033 9.2044229e-07 1.8415002e-06 -2.0660918e-06 2.9859186e-06 -384.79033 0 Loop time of 0.097183 on 1 procs for 91 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790329965 -384.790329965 -384.790329965 Force two-norm initial, final = 1.04408e-05 5.2275e-09 Force max component initial, final = 5.28501e-06 3.59176e-09 Final line search alpha, max atom move = 1 3.59176e-09 Iterations, force evaluations = 91 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085326 | 0.085326 | 0.085326 | 0.0 | 87.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026879 | 0.0026879 | 0.0026879 | 0.0 | 2.77 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.09 Other | | 0.009056 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13116 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13116 -384.79033 -384.79033 0.0021132481 -0.0020084942 0.0040496941 0.0042985443 -384.79033 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13116 -384.79033 -384.79033 0.0021132481 -0.0020084942 0.0040496941 0.0042985443 -384.79033 0 13200 -384.79033 -384.79033 -7.7414086e-08 -3.2444621e-08 -9.8727779e-08 -1.0106986e-07 -384.79033 0 13247 -384.79033 -384.79033 3.7641911e-08 1.0935325e-07 1.6374046e-08 -1.2801568e-08 -384.79033 0 Loop time of 0.172909 on 1 procs for 131 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790329481 -384.790329481 -384.790329481 Force two-norm initial, final = 1.0323e-05 1.77015e-10 Force max component initial, final = 5.17072e-06 1.31541e-10 Final line search alpha, max atom move = 1 1.31541e-10 Iterations, force evaluations = 131 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15605 | 0.15605 | 0.15605 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039847 | 0.0039847 | 0.0039847 | 0.0 | 2.30 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.08 Other | | 0.01272 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13247 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13247 -384.79033 -384.79033 0.0020683744 -0.0019700203 0.0039775996 0.0041975439 -384.79033 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13247 -384.79033 -384.79033 0.0020683744 -0.0019700203 0.0039775996 0.0041975439 -384.79033 0 13300 -384.79033 -384.79033 6.2955812e-06 4.5897464e-06 -0.00015401644 0.00016831343 -384.79033 0 13400 -384.79033 -384.79033 1.7631537e-07 7.8949296e-08 2.0187157e-07 2.4812523e-07 -384.79033 0 13454 -384.79033 -384.79033 1.5852058e-08 1.7983013e-08 1.4244984e-08 1.5328178e-08 -384.79033 0 Loop time of 0.226847 on 1 procs for 207 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790329009 -384.790329009 -384.790329009 Force two-norm initial, final = 1.02067e-05 3.86946e-11 Force max component initial, final = 5.04923e-06 2.16318e-11 Final line search alpha, max atom move = 1 2.16318e-11 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19904 | 0.19904 | 0.19904 | 0.0 | 87.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063953 | 0.0063953 | 0.0063953 | 0.0 | 2.82 Output | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.02 Modify | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.12 Other | | 0.0211 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13454 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13454 -384.79033 -384.79033 0.0020243623 -0.0019299042 0.0039034211 0.0040995701 -384.79033 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13454 -384.79033 -384.79033 0.0020243623 -0.0019299042 0.0039034211 0.0040995701 -384.79033 0 13500 -384.79033 -384.79033 -2.5479005e-06 -7.0150986e-05 -4.287486e-05 0.00010538214 -384.79033 0 13541 -384.79033 -384.79033 3.1859222e-08 3.102446e-07 2.2841275e-07 -4.4307968e-07 -384.79033 0 Loop time of 0.090492 on 1 procs for 87 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790328547 -384.790328547 -384.790328547 Force two-norm initial, final = 1.00914e-05 1.44944e-09 Force max component initial, final = 4.93137e-06 5.32981e-10 Final line search alpha, max atom move = 1 5.32981e-10 Iterations, force evaluations = 87 174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079484 | 0.079484 | 0.079484 | 0.0 | 87.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025139 | 0.0025139 | 0.0025139 | 0.0 | 2.78 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.09 Other | | 0.008399 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13541 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13541 -384.79033 -384.79033 0.0019803887 -0.0018894031 0.0038294596 0.0040011096 -384.79033 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13541 -384.79033 -384.79033 0.0019803887 -0.0018894031 0.0038294596 0.0040011096 -384.79033 0 13600 -384.79033 -384.79033 2.2171465e-05 0.00053383864 -0.00037389314 -9.3431107e-05 -384.79033 0 13700 -384.79033 -384.79033 1.0690236e-07 4.9693151e-08 1.1897229e-07 1.5204164e-07 -384.79033 0 13716 -384.79033 -384.79033 -3.3421794e-09 -7.7406435e-09 -1.7226186e-09 -5.6327606e-10 -384.79033 0 Loop time of 0.190384 on 1 procs for 175 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790328097 -384.790328097 -384.790328097 Force two-norm initial, final = 9.97734e-06 1.34899e-11 Force max component initial, final = 4.81294e-06 9.31122e-12 Final line search alpha, max atom move = 1 9.31122e-12 Iterations, force evaluations = 175 350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16719 | 0.16719 | 0.16719 | 0.0 | 87.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052891 | 0.0052891 | 0.0052891 | 0.0 | 2.78 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.10 Other | | 0.01766 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13716 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13716 -384.79033 -384.79033 0.0019363934 -0.0018494669 0.0037550542 0.003903593 -384.79033 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13716 -384.79033 -384.79033 0.0019363934 -0.0018494669 0.0037550542 0.003903593 -384.79033 0 13794 -384.79033 -384.79033 -1.8330087e-07 -1.5897127e-07 -4.0642635e-07 1.5495021e-08 -384.79033 0 Loop time of 0.067786 on 1 procs for 78 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790327657 -384.790327657 -384.790327657 Force two-norm initial, final = 9.86444e-06 5.90506e-09 Force max component initial, final = 4.69563e-06 1.77467e-09 Final line search alpha, max atom move = 1 1.77467e-09 Iterations, force evaluations = 78 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06021 | 0.06021 | 0.06021 | 0.0 | 88.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018301 | 0.0018301 | 0.0018301 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.09 Other | | 0.005684 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13794 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13794 -384.79033 -384.79033 0.0018921736 -0.0018094864 0.0036804753 0.003805532 -384.79033 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13794 -384.79033 -384.79033 0.0018921736 -0.0018094864 0.0036804753 0.003805532 -384.79033 0 13800 -384.79033 -384.79033 -7.5851173e-06 0.00058343019 -0.00073688023 0.0001306947 -384.79033 0 13900 -384.79033 -384.79033 -3.2686768e-07 -3.5287512e-07 -3.0769332e-07 -3.200346e-07 -384.79033 0 13958 -384.79033 -384.79033 8.3890415e-09 8.0667933e-09 1.1806998e-08 5.2933335e-09 -384.79033 0 Loop time of 0.286588 on 1 procs for 164 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790327229 -384.790327229 -384.790327229 Force two-norm initial, final = 9.75239e-06 2.18617e-11 Force max component initial, final = 4.57768e-06 1.42026e-11 Final line search alpha, max atom move = 1 1.42026e-11 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26665 | 0.26665 | 0.26665 | 0.0 | 93.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046632 | 0.0046632 | 0.0046632 | 0.0 | 1.63 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.01 Modify | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.06 Other | | 0.01507 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13958 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13958 -384.79033 -384.79033 0.0018483524 -0.0017691412 0.0036067148 0.0037074836 -384.79033 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13958 -384.79033 -384.79033 0.0018483524 -0.0017691412 0.0036067148 0.0037074836 -384.79033 0 14000 -384.79033 -384.79033 -0.0013822172 -0.0011633776 -0.0012033811 -0.0017798929 -384.79033 0 14100 -384.79033 -384.79033 2.4237084e-08 5.1407826e-10 6.3230369e-09 6.5874138e-08 -384.79033 0 14154 -384.79033 -384.79033 2.3114874e-09 4.8894397e-09 2.2614313e-09 -2.1640875e-10 -384.79033 0 Loop time of 0.233249 on 1 procs for 196 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790326811 -384.790326811 -384.790326811 Force two-norm initial, final = 9.6425e-06 7.87756e-12 Force max component initial, final = 4.45973e-06 5.88151e-12 Final line search alpha, max atom move = 1 5.88151e-12 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20913 | 0.20913 | 0.20913 | 0.0 | 89.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055568 | 0.0055568 | 0.0055568 | 0.0 | 2.38 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.08 Other | | 0.01833 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14154 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14154 -384.79033 -384.79033 0.0018043391 -0.0017289567 0.0035325267 0.0036094471 -384.79033 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14154 -384.79033 -384.79033 0.0018043391 -0.0017289567 0.0035325267 0.0036094471 -384.79033 0 14200 -384.79033 -384.79033 -3.2035464e-05 -3.6373648e-05 -2.385516e-05 -3.5877585e-05 -384.79033 0 14300 -384.79033 -384.79033 -1.5780948e-08 1.1380985e-07 -1.3017775e-07 -3.0974947e-08 -384.79033 0 14358 -384.79033 -384.79033 2.116742e-08 3.0137759e-08 -8.3678523e-09 4.1732353e-08 -384.79033 0 Loop time of 0.292628 on 1 procs for 204 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790326404 -384.790326404 -384.790326404 Force two-norm initial, final = 9.53356e-06 6.28027e-11 Force max component initial, final = 4.3418e-06 5.01999e-11 Final line search alpha, max atom move = 1 5.01999e-11 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26639 | 0.26639 | 0.26639 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060513 | 0.0060513 | 0.0060513 | 0.0 | 2.07 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.01 Modify | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.08 Other | | 0.01993 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14358 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14358 -384.79033 -384.79033 0.0017603513 -0.0016887423 0.0034583382 0.0035114579 -384.79033 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14358 -384.79033 -384.79033 0.0017603513 -0.0016887423 0.0034583382 0.0035114579 -384.79033 0 14400 -384.79033 -384.79033 -0.0005572259 -0.0028215931 -2.7689619e-05 0.001177605 -384.79033 0 14500 -384.79033 -384.79033 -3.4494757e-07 -2.8045327e-07 -3.6037449e-07 -3.9401497e-07 -384.79033 0 14544 -384.79033 -384.79033 -9.6376149e-10 -1.6132461e-09 -5.3737535e-10 -7.4066306e-10 -384.79033 0 Loop time of 0.187313 on 1 procs for 186 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 = -384.790326008 -384.790326008 -384.790326008 Force two-norm initial, final = 9.42606e-06 3.459e-12 Force max component initial, final = 4.22393e-06 1.94057e-12 Final line search alpha, max atom move = 1 1.94057e-12 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16567 | 0.16567 | 0.16567 | 0.0 | 88.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050936 | 0.0050936 | 0.0050936 | 0.0 | 2.72 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.02 Modify | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.10 Other | | 0.01632 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14544 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14544 -384.79033 -384.79033 0.0017163226 -0.001648584 0.0033841682 0.0034133836 -384.79033 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14544 -384.79033 -384.79033 0.0017163226 -0.001648584 0.0033841682 0.0034133836 -384.79033 0 14600 -384.79033 -384.79033 -0.00012807473 -0.00013362046 -0.00014464089 -0.00010596286 -384.79033 0 14700 -384.79033 -384.79033 -1.059686e-08 -1.0089167e-08 -1.2932286e-08 -8.7691289e-09 -384.79033 0 14798 -384.79033 -384.79033 3.9123194e-10 1.4199411e-10 9.5751014e-11 9.3595071e-10 -384.79033 0 Loop time of 0.275343 on 1 procs for 254 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790325623 -384.790325623 -384.790325623 Force two-norm initial, final = 9.32001e-06 1.29785e-12 Force max component initial, final = 4.10596e-06 1.12586e-12 Final line search alpha, max atom move = 1 1.12586e-12 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2418 | 0.2418 | 0.2418 | 0.0 | 87.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076101 | 0.0076101 | 0.0076101 | 0.0 | 2.76 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.10 Other | | 0.02561 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14798 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14798 -384.79033 -384.79033 0.0016723173 -0.0016083922 0.0033099911 0.0033153529 -384.79033 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14798 -384.79033 -384.79033 0.0016723173 -0.0016083922 0.0033099911 0.0033153529 -384.79033 0 14800 -384.79033 -384.79033 0.0020760659 0.010829937 -0.0013555679 -0.0032461714 -384.79033 0 14900 -384.79033 -384.79033 -6.5213925e-07 -9.8667092e-08 -7.3235563e-07 -1.125395e-06 -384.79033 0 15000 -384.79033 -384.79033 1.2870542e-09 2.6987065e-09 -3.0529179e-09 4.2153739e-09 -384.79033 0 15022 -384.79033 -384.79033 -7.3296833e-10 -1.683191e-09 -4.2267455e-10 -9.303945e-11 -384.79033 0 Loop time of 0.22801 on 1 procs for 224 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 = -384.790325249 -384.790325249 -384.790325249 Force two-norm initial, final = 9.21549e-06 3.43439e-12 Force max component initial, final = 3.98804e-06 2.02471e-12 Final line search alpha, max atom move = 1 2.02471e-12 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20055 | 0.20055 | 0.20055 | 0.0 | 87.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064423 | 0.0064423 | 0.0064423 | 0.0 | 2.83 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.04 Modify | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.12 Other | | 0.02066 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15022 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15022 -384.79032 -384.79032 0.0016283107 -0.0015682022 0.0032358135 0.0032173209 -384.79032 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15022 -384.79032 -384.79032 0.0016283107 -0.0015682022 0.0032358135 0.0032173209 -384.79032 0 15033 -384.79032 -384.79032 5.3910457e-06 -0.00040588446 0.00045826119 -3.6203595e-05 -384.79032 0 Loop time of 0.01192 on 1 procs for 11 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790324886 -384.790324886 -384.790324886 Force two-norm initial, final = 9.11254e-06 1.02183e-06 Force max component initial, final = 3.89236e-06 5.51242e-07 Final line search alpha, max atom move = 1 5.51242e-07 Iterations, force evaluations = 11 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010526 | 0.010526 | 0.010526 | 0.0 | 88.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.09 Other | | 0.001066 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15033 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15033 -384.79032 -384.79032 0.0015897064 -0.0019338937 0.0036199175 0.0030830953 -384.79032 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15033 -384.79032 -384.79032 0.0015897064 -0.0019338937 0.0036199175 0.0030830953 -384.79032 0 15100 -384.79032 -384.79032 0.00038144766 0.0003902114 0.00036544902 0.00038868255 -384.79032 0 15200 -384.79032 -384.79032 -8.7137351e-08 2.5720474e-07 -3.776439e-08 -4.808524e-07 -384.79032 0 15300 -384.79032 -384.79032 6.9963498e-10 -3.3351942e-11 5.1317445e-10 1.6190824e-09 -384.79032 0 15340 -384.79032 -384.79032 8.0370975e-10 6.7994103e-10 1.5706176e-09 1.6057066e-10 -384.79032 0 Loop time of 0.320551 on 1 procs for 307 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790324534 -384.790324534 -384.790324534 Force two-norm initial, final = 9.36778e-06 3.02658e-12 Force max component initial, final = 4.3544e-06 1.8893e-12 Final line search alpha, max atom move = 1 1.8893e-12 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2821 | 0.2821 | 0.2821 | 0.0 | 88.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089025 | 0.0089025 | 0.0089025 | 0.0 | 2.78 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.10 Other | | 0.02919 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15340 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15340 -384.79032 -384.79032 0.0015403031 -0.0014878085 0.0030874634 0.0030212542 -384.79032 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15340 -384.79032 -384.79032 0.0015403031 -0.0014878085 0.0030874634 0.0030212542 -384.79032 0 15349 -384.79032 -384.79032 -0.0042449572 -0.0032643505 -0.0028256912 -0.00664483 -384.79032 0 Loop time of 0.0108039 on 1 procs for 9 steps with 116 atoms 111.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790324193 -384.790324193 -384.790324193 Force two-norm initial, final = 8.91156e-06 9.57018e-06 Force max component initial, final = 3.71391e-06 7.99307e-06 Final line search alpha, max atom move = 1 7.99307e-06 Iterations, force evaluations = 9 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0095634 | 0.0095634 | 0.0095634 | 0.0 | 88.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.13 Other | | 0.0009372 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15349 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15349 -384.79032 -384.79032 -0.0027486453 -0.0047119649 0.00018762358 -0.0037215946 -384.79032 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15349 -384.79032 -384.79032 -0.0027486453 -0.0047119649 0.00018762358 -0.0037215946 -384.79032 0 15400 -384.79032 -384.79032 0.0010959561 0.0006769566 0.00073838851 0.0018725233 -384.79032 0 15493 -384.79032 -384.79032 -7.9104386e-08 -9.7164139e-08 -9.0640681e-08 -4.9508338e-08 -384.79032 0 Loop time of 0.145855 on 1 procs for 144 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 = -384.790323863 -384.790323863 -384.790323863 Force two-norm initial, final = 1.00997e-05 1.84835e-10 Force max component initial, final = 5.66802e-06 1.16879e-10 Final line search alpha, max atom move = 1 1.16879e-10 Iterations, force evaluations = 144 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12861 | 0.12861 | 0.12861 | 0.0 | 88.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040419 | 0.0040419 | 0.0040419 | 0.0 | 2.77 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.09 Other | | 0.01305 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15493 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15493 -384.79032 -384.79032 0.0014522171 -0.0014075078 0.0029390217 0.0028251373 -384.79032 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15493 -384.79032 -384.79032 0.0014522171 -0.0014075078 0.0029390217 0.0028251373 -384.79032 0 15500 -384.79032 -384.79032 -1.2474413e-05 -0.0011090884 0.00081043625 0.00026122893 -384.79032 0 15600 -384.79032 -384.79032 6.3176155e-07 -1.3509656e-06 2.9214388e-06 3.2481141e-07 -384.79032 0 15700 -384.79032 -384.79032 -8.543168e-10 -3.1226794e-09 -2.1682972e-09 2.7280262e-09 -384.79032 0 15708 -384.79032 -384.79032 -7.4329075e-10 -5.9031041e-10 -1.3546541e-09 -2.8490771e-10 -384.79032 0 Loop time of 0.221285 on 1 procs for 215 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 = -384.790323543 -384.790323543 -384.790323543 Force two-norm initial, final = 8.71749e-06 4.65305e-12 Force max component initial, final = 3.53535e-06 1.62951e-12 Final line search alpha, max atom move = 1 1.62951e-12 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1949 | 0.1949 | 0.1949 | 0.0 | 88.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006109 | 0.006109 | 0.006109 | 0.0 | 2.76 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.09 Other | | 0.02001 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15708 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15708 -384.79032 -384.79032 0.0014082934 -0.0013672098 0.0028649372 0.0027271527 -384.79032 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15708 -384.79032 -384.79032 0.0014082934 -0.0013672098 0.0028649372 0.0027271527 -384.79032 0 15800 -384.79032 -384.79032 -1.1432659e-06 -1.1722937e-06 -1.0438051e-06 -1.2136988e-06 -384.79032 0 15900 -384.79032 -384.79032 -3.8578885e-09 -4.5383485e-09 -7.5434208e-09 5.0810369e-10 -384.79032 0 15926 -384.79032 -384.79032 1.2871835e-09 -1.7230529e-10 1.1989136e-09 2.8349422e-09 -384.79032 0 Loop time of 0.228933 on 1 procs for 218 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790323235 -384.790323235 -384.790323235 Force two-norm initial, final = 8.62327e-06 4.70947e-12 Force max component initial, final = 3.44623e-06 3.41015e-12 Final line search alpha, max atom move = 1 3.41015e-12 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2013 | 0.2013 | 0.2013 | 0.0 | 87.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064356 | 0.0064356 | 0.0064356 | 0.0 | 2.81 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.10 Other | | 0.02092 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15926 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15926 -384.79032 -384.79032 0.0013642936 -0.0013270073 0.0027907665 0.0026291215 -384.79032 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15926 -384.79032 -384.79032 0.0013642936 -0.0013270073 0.0027907665 0.0026291215 -384.79032 0 16000 -384.79032 -384.79032 1.3113599e-06 3.9446551e-06 -8.1569597e-07 8.0512052e-07 -384.79032 0 16015 -384.79032 -384.79032 -1.8849882e-07 -6.4114348e-07 3.5416286e-07 -2.7851586e-07 -384.79032 0 Loop time of 0.086468 on 1 procs for 89 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790322937 -384.790322937 -384.790322937 Force two-norm initial, final = 8.53092e-06 1.86398e-09 Force max component initial, final = 3.35701e-06 7.71232e-10 Final line search alpha, max atom move = 1 7.71232e-10 Iterations, force evaluations = 89 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07637 | 0.07637 | 0.07637 | 0.0 | 88.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024259 | 0.0024259 | 0.0024259 | 0.0 | 2.81 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.09 Other | | 0.007576 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16015 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16015 -384.79032 -384.79032 0.0013201094 -0.0012874376 0.0027169546 0.0025308114 -384.79032 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16015 -384.79032 -384.79032 0.0013201094 -0.0012874376 0.0027169546 0.0025308114 -384.79032 0 16100 -384.79032 -384.79032 2.5709769e-06 1.6853356e-06 6.0572347e-07 5.4218715e-06 -384.79032 0 16120 -384.79032 -384.79032 1.3164167e-06 1.9432524e-06 1.1686329e-06 8.3736472e-07 -384.79032 0 Loop time of 0.186573 on 1 procs for 105 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790322651 -384.790322651 -384.790322651 Force two-norm initial, final = 8.44069e-06 3.12553e-09 Force max component initial, final = 3.26823e-06 2.33754e-09 Final line search alpha, max atom move = 1 2.33754e-09 Iterations, force evaluations = 105 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17338 | 0.17338 | 0.17338 | 0.0 | 92.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003063 | 0.003063 | 0.003063 | 0.0 | 1.64 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.06 Other | | 0.01001 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16120 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16120 -384.79032 -384.79032 0.0012775937 -0.0012446799 0.0026436005 0.0024338606 -384.79032 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16120 -384.79032 -384.79032 0.0012775937 -0.0012446799 0.0026436005 0.0024338606 -384.79032 0 16200 -384.79032 -384.79032 1.8602786e-09 4.2908573e-07 -1.1757214e-06 7.5221654e-07 -384.79032 0 16300 -384.79032 -384.79032 3.8287476e-08 5.5580546e-08 3.3751984e-08 2.55299e-08 -384.79032 0 16339 -384.79032 -384.79032 7.1794908e-10 2.5423439e-09 2.0664914e-09 -2.4549881e-09 -384.79032 0 Loop time of 0.243819 on 1 procs for 219 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 = -384.790322375 -384.790322375 -384.790322375 Force two-norm initial, final = 8.35291e-06 7.93382e-12 Force max component initial, final = 3.17999e-06 3.05819e-12 Final line search alpha, max atom move = 1 3.05819e-12 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21484 | 0.21484 | 0.21484 | 0.0 | 88.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066094 | 0.0066094 | 0.0066094 | 0.0 | 2.71 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.02 Modify | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.10 Other | | 0.02209 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16339 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16339 -384.79032 -384.79032 0.0012322393 -0.0012064751 0.0025682658 0.0023349272 -384.79032 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16339 -384.79032 -384.79032 0.0012322393 -0.0012064751 0.0025682658 0.0023349272 -384.79032 0 16400 -384.79032 -384.79032 -3.027957e-05 -2.9900986e-05 -3.2232215e-05 -2.8705509e-05 -384.79032 0 16500 -384.79032 -384.79032 -1.1808396e-06 -1.4790773e-06 -8.0727204e-07 -1.2561695e-06 -384.79032 0 16600 -384.79032 -384.79032 -1.0077438e-08 -9.5040145e-09 -2.0471244e-08 -2.5705579e-10 -384.79032 0 16700 -384.79032 -384.79032 2.5606576e-08 3.3318727e-08 1.3218225e-08 3.0282776e-08 -384.79032 0 16703 -384.79032 -384.79032 2.0554006e-09 1.1638971e-09 2.2724455e-09 2.7298591e-09 -384.79032 0 Loop time of 0.39621 on 1 procs for 364 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790322111 -384.790322111 -384.790322111 Force two-norm initial, final = 8.26604e-06 6.03064e-12 Force max component initial, final = 3.08937e-06 3.28375e-12 Final line search alpha, max atom move = 1 3.28375e-12 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34713 | 0.34713 | 0.34713 | 0.0 | 87.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01116 | 0.01116 | 0.01116 | 0.0 | 2.82 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.10 Other | | 0.03743 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16703 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16703 -384.79032 -384.79032 0.0011882358 -0.0011662785 0.0024940985 0.0022368875 -384.79032 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16703 -384.79032 -384.79032 0.0011882358 -0.0011662785 0.0024940985 0.0022368875 -384.79032 0 16800 -384.79032 -384.79032 3.2764543e-08 3.5678392e-07 7.2401122e-08 -3.3089142e-07 -384.79032 0 16900 -384.79032 -384.79032 4.1562439e-08 6.0267216e-08 4.1018158e-08 2.3401944e-08 -384.79032 0 16913 -384.79032 -384.79032 4.7044541e-09 3.6840455e-09 6.4637895e-09 3.9655274e-09 -384.79032 0 Loop time of 0.227694 on 1 procs for 210 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790321857 -384.790321857 -384.790321857 Force two-norm initial, final = 8.18201e-06 1.14371e-11 Force max component initial, final = 3.00015e-06 7.77529e-12 Final line search alpha, max atom move = 1 7.77529e-12 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19934 | 0.19934 | 0.19934 | 0.0 | 87.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064774 | 0.0064774 | 0.0064774 | 0.0 | 2.84 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.10 Other | | 0.0216 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16913 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16913 -384.79032 -384.79032 0.0011442527 -0.0011260496 0.0024199382 0.0021388696 -384.79032 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16913 -384.79032 -384.79032 0.0011442527 -0.0011260496 0.0024199382 0.0021388696 -384.79032 0 17000 -384.79032 -384.79032 -1.6127707e-07 -1.4802347e-07 -2.6165612e-07 -7.4151627e-08 -384.79032 0 17001 -384.79032 -384.79032 1.0029441e-06 1.0199147e-06 1.0755478e-06 9.1336988e-07 -384.79032 0 Loop time of 0.0953701 on 1 procs for 88 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790321614 -384.790321614 -384.790321614 Force two-norm initial, final = 8.10023e-06 2.25998e-09 Force max component initial, final = 2.91094e-06 1.29378e-09 Final line search alpha, max atom move = 1 1.29378e-09 Iterations, force evaluations = 88 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083401 | 0.083401 | 0.083401 | 0.0 | 87.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027413 | 0.0027413 | 0.0027413 | 0.0 | 2.87 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.10 Other | | 0.009114 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17001 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17001 -384.79032 -384.79032 0.0011012644 -0.0010848068 0.0023468417 0.0020417585 -384.79032 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17001 -384.79032 -384.79032 0.0011012644 -0.0010848068 0.0023468417 0.0020417585 -384.79032 0 17100 -384.79032 -384.79032 -8.9871788e-08 -6.7325261e-06 6.9516056e-06 -4.8869483e-07 -384.79032 0 17193 -384.79032 -384.79032 3.1272181e-09 3.6215703e-09 1.4271346e-09 4.3329495e-09 -384.79032 0 Loop time of 0.202011 on 1 procs for 192 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 = -384.790321382 -384.790321382 -384.790321382 Force two-norm initial, final = 8.02131e-06 7.78533e-12 Force max component initial, final = 2.82302e-06 5.21211e-12 Final line search alpha, max atom move = 1 5.21211e-12 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17747 | 0.17747 | 0.17747 | 0.0 | 87.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005729 | 0.005729 | 0.005729 | 0.0 | 2.84 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.10 Other | | 0.01859 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17193 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17193 -384.79032 -384.79032 0.0010562786 -0.0010455947 0.0022716018 0.0019428286 -384.79032 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17193 -384.79032 -384.79032 0.0010562786 -0.0010455947 0.0022716018 0.0019428286 -384.79032 0 17200 -384.79032 -384.79032 -7.8201333e-06 -0.0011727182 0.00061985166 0.00052940615 -384.79032 0 17277 -384.79032 -384.79032 9.8267253e-08 4.9775196e-08 1.3851795e-07 1.0650861e-07 -384.79032 0 Loop time of 0.0852911 on 1 procs for 84 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.790321161 -384.790321161 -384.790321161 Force two-norm initial, final = 7.94366e-06 9.24438e-10 Force max component initial, final = 2.78009e-06 2.37147e-10 Final line search alpha, max atom move = 0.5 1.18574e-10 Iterations, force evaluations = 84 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075033 | 0.075033 | 0.075033 | 0.0 | 87.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023773 | 0.0023773 | 0.0023773 | 0.0 | 2.79 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.02 Modify | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.10 Other | | 0.007781 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17277 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17277 -384.79032 -384.79032 0.001012386 -0.0010053243 0.0021975734 0.001844909 -384.79032 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17277 -384.79032 -384.79032 0.001012386 -0.0010053243 0.0021975734 0.001844909 -384.79032 0 17300 -384.79032 -384.79032 -0.0011388746 -0.0012303391 -0.00077482378 -0.0014114609 -384.79032 0 17302 -384.79032 -384.79032 -9.5283125e-06 -6.6101613e-05 -0.00019058226 0.00022809894 -384.79032 0 Loop time of 0.0282679 on 1 procs for 25 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790320951 -384.790320951 -384.790320951 Force two-norm initial, final = 7.86924e-06 5.20905e-07 Force max component initial, final = 2.76923e-06 2.7438e-07 Final line search alpha, max atom move = 1 2.7438e-07 Iterations, force evaluations = 25 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024754 | 0.024754 | 0.024754 | 0.0 | 87.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 2.82 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.07 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.09 Other | | 0.002673 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17302 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17302 -384.79032 -384.79032 0.00095877652 -0.0010312534 0.0019326991 0.0019748838 -384.79032 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17302 -384.79032 -384.79032 0.00095877652 -0.0010312534 0.0019326991 0.0019748838 -384.79032 0 17400 -384.79032 -384.79032 3.3304922e-07 4.7811104e-07 3.7949374e-07 1.4154286e-07 -384.79032 0 17449 -384.79032 -384.79032 1.4447707e-09 2.1594381e-09 3.7890504e-09 -1.6141763e-09 -384.79032 0 Loop time of 0.162037 on 1 procs for 147 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790320752 -384.790320752 -384.790320752 Force two-norm initial, final = 7.83409e-06 1.68723e-11 Force max component initial, final = 2.76197e-06 4.62511e-12 Final line search alpha, max atom move = 1 4.62511e-12 Iterations, force evaluations = 147 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14217 | 0.14217 | 0.14217 | 0.0 | 87.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045743 | 0.0045743 | 0.0045743 | 0.0 | 2.82 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.03 Modify | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.10 Other | | 0.01509 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17449 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17449 -384.79032 -384.79032 0.00092431333 -0.00092492267 0.0020491089 0.0016487537 -384.79032 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17449 -384.79032 -384.79032 0.00092431333 -0.00092492267 0.0020491089 0.0016487537 -384.79032 0 17500 -384.79032 -384.79032 -5.6894858e-06 -3.999165e-06 2.7629352e-06 -1.5832227e-05 -384.79032 0 17600 -384.79032 -384.79032 1.9541751e-09 -8.6740029e-08 2.099142e-07 -1.1731165e-07 -384.79032 0 17700 -384.79032 -384.79032 -1.4736874e-08 -4.4303719e-08 -8.3100379e-08 8.3193477e-08 -384.79032 0 17723 -384.79032 -384.79032 -4.8006258e-08 -5.0752084e-08 -6.4829693e-08 -2.8436996e-08 -384.79032 0 Loop time of 0.287541 on 1 procs for 274 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790320564 -384.790320564 -384.790320564 Force two-norm initial, final = 7.72737e-06 1.04983e-10 Force max component initial, final = 2.74725e-06 7.79837e-11 Final line search alpha, max atom move = 1 7.79837e-11 Iterations, force evaluations = 274 547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25252 | 0.25252 | 0.25252 | 0.0 | 87.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081408 | 0.0081408 | 0.0081408 | 0.0 | 2.83 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.10 Other | | 0.02653 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17723 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17723 -384.79032 -384.79032 0.00088028116 -0.0008847425 0.0019748765 0.0015507095 -384.79032 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17723 -384.79032 -384.79032 0.00088028116 -0.0008847425 0.0019748765 0.0015507095 -384.79032 0 17800 -384.79032 -384.79032 9.9842787e-06 6.1541805e-06 6.8962885e-06 1.6902367e-05 -384.79032 0 17900 -384.79032 -384.79032 1.317793e-07 9.201374e-08 6.4303638e-08 2.3902054e-07 -384.79032 0 17974 -384.79032 -384.79032 4.7553607e-09 5.8050207e-09 3.9106364e-09 4.5504251e-09 -384.79032 0 Loop time of 0.296592 on 1 procs for 251 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790320387 -384.790320387 -384.790320387 Force two-norm initial, final = 7.66049e-06 1.17685e-11 Force max component initial, final = 2.73631e-06 6.98286e-12 Final line search alpha, max atom move = 1 6.98286e-12 Iterations, force evaluations = 251 501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25753 | 0.25753 | 0.25753 | 0.0 | 86.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076911 | 0.0076911 | 0.0076911 | 0.0 | 2.59 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.01 Modify | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.10 Other | | 0.03104 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17974 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17974 -384.79032 -384.79032 0.00085806482 -0.00083571933 0.0019488389 0.0014610749 -384.79032 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17974 -384.79032 -384.79032 0.00085806482 -0.00083571933 0.0019488389 0.0014610749 -384.79032 0 18000 -384.79032 -384.79032 3.2726853e-07 -4.3113346e-06 4.060258e-06 1.2328822e-06 -384.79032 0 18100 -384.79032 -384.79032 6.868351e-08 1.7501549e-08 -8.0647423e-08 2.691964e-07 -384.79032 0 18188 -384.79032 -384.79032 2.159653e-09 1.3553113e-09 -5.3229341e-09 1.0446582e-08 -384.79032 0 Loop time of 0.226305 on 1 procs for 214 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 = -384.790320221 -384.790320221 -384.790320221 Force two-norm initial, final = 7.6125e-06 1.55803e-11 Force max component initial, final = 2.72536e-06 1.25662e-11 Final line search alpha, max atom move = 1 1.25662e-11 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19839 | 0.19839 | 0.19839 | 0.0 | 87.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006469 | 0.006469 | 0.006469 | 0.0 | 2.86 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.10 Other | | 0.02119 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18188 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18188 -384.79032 -384.79032 0.00093240249 -0.00074771676 0.0021361732 0.001408751 -384.79032 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18188 -384.79032 -384.79032 0.00093240249 -0.00074771676 0.0021361732 0.001408751 -384.79032 0 18200 -384.79032 -384.79032 -1.4332291e-05 0.0001982543 -3.5990595e-05 -0.00020526058 -384.79032 0 18240 -384.79032 -384.79032 1.0384614e-06 0.00012547463 4.6504853e-05 -0.0001688641 -384.79032 0 Loop time of 0.0597739 on 1 procs for 52 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 = -384.790320065 -384.790320065 -384.790320065 Force two-norm initial, final = 7.6424e-06 3.00004e-07 Force max component initial, final = 2.71441e-06 2.03127e-07 Final line search alpha, max atom move = 1 2.03127e-07 Iterations, force evaluations = 52 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052096 | 0.052096 | 0.052096 | 0.0 | 87.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017133 | 0.0017133 | 0.0017133 | 0.0 | 2.87 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.04 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.09 Other | | 0.005888 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18240 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18240 -384.79032 -384.79032 0.00089804995 -0.0005785423 0.0021275077 0.0011451844 -384.79032 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18240 -384.79032 -384.79032 0.00089804995 -0.0005785423 0.0021275077 0.0011451844 -384.79032 0 18300 -384.79032 -384.79032 -0.00013437685 -3.9704485e-05 -0.00012660268 -0.00023682337 -384.79032 0 18400 -384.79032 -384.79032 5.2198782e-07 6.4417011e-07 3.6163592e-07 5.6015744e-07 -384.79032 0 18436 -384.79032 -384.79032 -1.2371142e-08 -1.0239552e-10 -2.0144762e-08 -1.6866268e-08 -384.79032 0 Loop time of 0.195519 on 1 procs for 196 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 = -384.790319921 -384.790319921 -384.790319921 Force two-norm initial, final = 7.55116e-06 3.21048e-11 Force max component initial, final = 2.70304e-06 2.42321e-11 Final line search alpha, max atom move = 1 2.42321e-11 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17221 | 0.17221 | 0.17221 | 0.0 | 88.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053837 | 0.0053837 | 0.0053837 | 0.0 | 2.75 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.02 Modify | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.10 Other | | 0.01769 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18436 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18436 -384.79032 -384.79032 0.00086161132 -0.00066031256 0.0020258069 0.0012193396 -384.79032 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18436 -384.79032 -384.79032 0.00086161132 -0.00066031256 0.0020258069 0.0012193396 -384.79032 0 18482 -384.79032 -384.79032 -0.0015154959 -0.00063035532 -0.00092885492 -0.0029872775 -384.79032 0 Loop time of 0.051085 on 1 procs for 46 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790319788 -384.790319788 -384.790319788 Force two-norm initial, final = 7.53329e-06 3.84441e-06 Force max component initial, final = 2.69253e-06 3.5934e-06 Final line search alpha, max atom move = 1 3.5934e-06 Iterations, force evaluations = 46 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044654 | 0.044654 | 0.044654 | 0.0 | 87.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014815 | 0.0014815 | 0.0014815 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.09 Other | | 0.004902 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18482 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18482 -384.79032 -384.79032 -0.00068925934 -0.0012469629 0.0010417968 -0.001862612 -384.79032 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18482 -384.79032 -384.79032 -0.00068925934 -0.0012469629 0.0010417968 -0.001862612 -384.79032 0 18500 -384.79032 -384.79032 -6.1649319e-06 -8.438028e-05 -0.00011415317 0.00018003865 -384.79032 0 18600 -384.79032 -384.79032 1.2503024e-07 1.8480521e-07 1.2837614e-07 6.1909366e-08 -384.79032 0 18663 -384.79032 -384.79032 -3.155327e-09 -5.4488294e-09 1.2277489e-09 -5.2449005e-09 -384.79032 0 Loop time of 0.189549 on 1 procs for 181 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790319665 -384.790319665 -384.790319665 Force two-norm initial, final = 7.54197e-06 1.07949e-11 Force max component initial, final = 2.68113e-06 6.5544e-12 Final line search alpha, max atom move = 1 6.5544e-12 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16638 | 0.16638 | 0.16638 | 0.0 | 87.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054061 | 0.0054061 | 0.0054061 | 0.0 | 2.85 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.03 Modify | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.09 Other | | 0.01752 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18663 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18663 -384.79032 -384.79032 0.00079084578 -0.0005729071 0.0019154768 0.0010299676 -384.79032 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18663 -384.79032 -384.79032 0.00079084578 -0.0005729071 0.0019154768 0.0010299676 -384.79032 0 18700 -384.79032 -384.79032 0.00034323062 -0.00081358227 -0.00023198111 0.0020752552 -384.79032 0 18800 -384.79032 -384.79032 4.5913681e-09 -1.7761648e-08 -3.1275099e-08 6.2810851e-08 -384.79032 0 18888 -384.79032 -384.79032 6.2507046e-10 -8.4943198e-10 1.3858592e-09 1.3387842e-09 -384.79032 0 Loop time of 0.260813 on 1 procs for 225 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790319554 -384.790319554 -384.790319554 Force two-norm initial, final = 7.43396e-06 3.82587e-12 Force max component initial, final = 2.67065e-06 1.66705e-12 Final line search alpha, max atom move = 1 1.66705e-12 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.234 | 0.234 | 0.234 | 0.0 | 89.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062845 | 0.0062845 | 0.0062845 | 0.0 | 2.41 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.08 Other | | 0.02027 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18888 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18888 -384.79032 -384.79032 0.00075546207 -0.000529197 0.0018603011 0.00093528208 -384.79032 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18888 -384.79032 -384.79032 0.00075546207 -0.000529197 0.0018603011 0.00093528208 -384.79032 0 18900 -384.79032 -384.79032 -0.00078093962 -0.00088243255 -0.00059389166 -0.00086649466 -384.79032 0 18982 -384.79032 -384.79032 -2.5671389e-06 -4.3046241e-06 -7.2904663e-07 -2.667746e-06 -384.79032 0 Loop time of 0.0933509 on 1 procs for 94 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 = -384.790319453 -384.790319453 -384.790319453 Force two-norm initial, final = 7.38808e-06 6.16739e-09 Force max component initial, final = 2.6597e-06 5.17803e-09 Final line search alpha, max atom move = 1 5.17803e-09 Iterations, force evaluations = 94 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082263 | 0.082263 | 0.082263 | 0.0 | 88.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026085 | 0.0026085 | 0.0026085 | 0.0 | 2.79 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.02 Modify | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.09 Other | | 0.008377 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18982 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18982 -384.79032 -384.79032 0.00071751442 -0.00048978809 0.0018044042 0.00083792721 -384.79032 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18982 -384.79032 -384.79032 0.00071751442 -0.00048978809 0.0018044042 0.00083792721 -384.79032 0 19000 -384.79032 -384.79032 -2.829655e-05 -5.1791822e-05 -0.00052361409 0.00049051626 -384.79032 0 19100 -384.79032 -384.79032 1.2003836e-07 1.8179196e-06 -3.9883338e-07 -1.0589711e-06 -384.79032 0 19200 -384.79032 -384.79032 -2.8185242e-08 -5.3486386e-08 -1.5722026e-08 -1.5347314e-08 -384.79032 0 Loop time of 0.232497 on 1 procs for 218 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790319363 -384.790319363 -384.790319363 Force two-norm initial, final = 7.34451e-06 7.00237e-11 Force max component initial, final = 2.64878e-06 6.43388e-11 Final line search alpha, max atom move = 1 6.43388e-11 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20407 | 0.20407 | 0.20407 | 0.0 | 87.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065522 | 0.0065522 | 0.0065522 | 0.0 | 2.82 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.02 Modify | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.10 Other | | 0.0216 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19200 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19200 -384.79032 -384.79032 0.00068467659 -0.00044181919 0.0017499531 0.00074589586 -384.79032 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19200 -384.79032 -384.79032 0.00068467659 -0.00044181919 0.0017499531 0.00074589586 -384.79032 0 19300 -384.79032 -384.79032 1.5827176e-07 6.2855569e-07 -1.191702e-07 -3.457019e-08 -384.79032 0 19400 -384.79032 -384.79032 3.1605158e-08 4.3428937e-08 9.6077226e-09 4.1778815e-08 -384.79032 0 19430 -384.79032 -384.79032 2.6779496e-09 -5.2578276e-09 8.7196007e-09 4.5720757e-09 -384.79032 0 Loop time of 0.249386 on 1 procs for 230 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 = -384.790319284 -384.790319284 -384.790319284 Force two-norm initial, final = 7.30412e-06 1.4618e-11 Force max component initial, final = 2.63782e-06 1.04888e-11 Final line search alpha, max atom move = 1 1.04888e-11 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21908 | 0.21908 | 0.21908 | 0.0 | 87.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070121 | 0.0070121 | 0.0070121 | 0.0 | 2.81 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.10 Other | | 0.02301 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19430 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19430 -384.79032 -384.79032 0.00064932666 -0.00039805555 0.0016948085 0.00065122704 -384.79032 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19430 -384.79032 -384.79032 0.00064932666 -0.00039805555 0.0016948085 0.00065122704 -384.79032 0 19500 -384.79032 -384.79032 -4.0742233e-05 6.7973586e-05 3.8825077e-05 -0.00022902536 -384.79032 0 19593 -384.79032 -384.79032 1.2561016e-08 1.5086931e-08 1.1826777e-08 1.0769339e-08 -384.79032 0 Loop time of 0.16834 on 1 procs for 163 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790319217 -384.790319217 -384.790319217 Force two-norm initial, final = 7.26614e-06 3.81605e-11 Force max component initial, final = 2.62688e-06 1.81481e-11 Final line search alpha, max atom move = 1 1.81481e-11 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14828 | 0.14828 | 0.14828 | 0.0 | 88.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004698 | 0.004698 | 0.004698 | 0.0 | 2.79 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.10 Other | | 0.01516 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19593 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19593 -384.79032 -384.79032 0.00061394149 -0.00035432511 0.0016396392 0.0005565104 -384.79032 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19593 -384.79032 -384.79032 0.00061394149 -0.00035432511 0.0016396392 0.0005565104 -384.79032 0 19600 -384.79032 -384.79032 1.5231243e-05 -0.0016170201 0.0017868981 -0.00012418421 -384.79032 0 19700 -384.79032 -384.79032 6.4870714e-09 -6.8523333e-07 1.1240324e-06 -4.1933783e-07 -384.79032 0 19793 -384.79032 -384.79032 -1.1493064e-08 -1.8256788e-08 -1.3862705e-08 -2.3596988e-09 -384.79032 0 Loop time of 0.199877 on 1 procs for 200 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 = -384.79031916 -384.79031916 -384.79031916 Force two-norm initial, final = 7.23087e-06 2.79442e-11 Force max component initial, final = 2.61594e-06 2.19611e-11 Final line search alpha, max atom move = 1 2.19611e-11 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17627 | 0.17627 | 0.17627 | 0.0 | 88.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005542 | 0.005542 | 0.005542 | 0.0 | 2.77 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.10 Other | | 0.01783 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19793 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19793 -384.79032 -384.79032 0.00057854282 -0.00031063903 0.00158445 0.0004618175 -384.79032 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19793 -384.79032 -384.79032 0.00057854282 -0.00031063903 0.00158445 0.0004618175 -384.79032 0 19800 -384.79032 -384.79032 1.2993206e-05 -0.0013402796 0.0015278914 -0.00014863219 -384.79032 0 19900 -384.79032 -384.79032 1.8510154e-08 -7.6359771e-08 -1.5839076e-08 1.4772931e-07 -384.79032 0 19997 -384.79032 -384.79032 8.5232209e-09 1.280039e-08 -2.1577709e-09 1.4927043e-08 -384.79032 0 Loop time of 0.207088 on 1 procs for 204 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 = -384.790319114 -384.790319114 -384.790319114 Force two-norm initial, final = 7.19835e-06 2.79812e-11 Force max component initial, final = 2.60499e-06 1.79557e-11 Final line search alpha, max atom move = 1 1.79557e-11 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18236 | 0.18236 | 0.18236 | 0.0 | 88.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057459 | 0.0057459 | 0.0057459 | 0.0 | 2.77 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.10 Other | | 0.01874 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19997 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19997 -384.79032 -384.79032 0.00054318804 -0.00026688863 0.001529298 0.00036715475 -384.79032 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19997 -384.79032 -384.79032 0.00054318804 -0.00026688863 0.001529298 0.00036715475 -384.79032 0 20000 -384.79032 -384.79032 -2.392143e-06 0.0024000572 0.0012492618 -0.0036564954 -384.79032 0 20100 -384.79032 -384.79032 9.7258848e-08 1.5961224e-06 -7.9678623e-07 -5.0755962e-07 -384.79032 0 20140 -384.79032 -384.79032 2.0799972e-08 2.0030335e-08 2.1097112e-08 2.1272468e-08 -384.79032 0 Loop time of 0.150204 on 1 procs for 143 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790319079 -384.790319079 -384.790319079 Force two-norm initial, final = 7.16865e-06 4.61359e-11 Force max component initial, final = 2.59405e-06 2.55887e-11 Final line search alpha, max atom move = 1 2.55887e-11 Iterations, force evaluations = 143 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13218 | 0.13218 | 0.13218 | 0.0 | 88.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041742 | 0.0041742 | 0.0041742 | 0.0 | 2.78 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.10 Other | | 0.01367 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20140 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20140 -384.79032 -384.79032 0.00050782269 -0.00022316451 0.0014741555 0.00027247705 -384.79032 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20140 -384.79032 -384.79032 0.00050782269 -0.00022316451 0.0014741555 0.00027247705 -384.79032 0 20200 -384.79032 -384.79032 -4.5454096e-07 2.5858543e-06 5.5057858e-06 -9.455263e-06 -384.79032 0 20300 -384.79032 -384.79032 2.599999e-09 4.1046607e-09 1.2840071e-09 2.4113291e-09 -384.79032 0 20325 -384.79032 -384.79032 -1.2341123e-08 -1.1335619e-08 -1.1121204e-08 -1.4566545e-08 -384.79032 0 Loop time of 0.172466 on 1 procs for 185 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790319055 -384.790319055 -384.790319055 Force two-norm initial, final = 7.14178e-06 2.84151e-11 Force max component initial, final = 2.58311e-06 1.75221e-11 Final line search alpha, max atom move = 1 1.75221e-11 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15242 | 0.15242 | 0.15242 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047672 | 0.0047672 | 0.0047672 | 0.0 | 2.76 Output | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.02 Modify | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.10 Other | | 0.01508 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20325 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20325 -384.79032 -384.79032 0.000472371 -0.0001795429 0.0014189575 0.00017769842 -384.79032 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20325 -384.79032 -384.79032 0.000472371 -0.0001795429 0.0014189575 0.00017769842 -384.79032 0 20400 -384.79032 -384.79032 7.5331274e-06 0.0001524973 0.00011006831 -0.00023996623 -384.79032 0 20500 -384.79032 -384.79032 4.6185661e-09 3.8658585e-09 4.0250365e-09 5.9648034e-09 -384.79032 0 20505 -384.79032 -384.79032 -1.273883e-09 -2.3588454e-09 -2.5235009e-09 1.0606973e-09 -384.79032 0 Loop time of 0.269672 on 1 procs for 180 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.790319042 -384.790319042 -384.790319042 Force two-norm initial, final = 7.11777e-06 6.74149e-12 Force max component initial, final = 2.57217e-06 3.03552e-12 Final line search alpha, max atom move = 1 3.03552e-12 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24838 | 0.24838 | 0.24838 | 0.0 | 92.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050004 | 0.0050004 | 0.0050004 | 0.0 | 1.85 Output | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.01 Modify | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.07 Other | | 0.01608 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20505 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20505 -384.79032 -384.79032 0.00043710292 -0.00013583634 0.0013641279 8.3017166e-05 -384.79032 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20505 -384.79032 -384.79032 0.00043710292 -0.00013583634 0.0013641279 8.3017166e-05 -384.79032 0 20600 -384.79032 -384.79032 3.0304451e-07 4.0000248e-07 2.8211496e-07 2.2701609e-07 -384.79032 0 20700 -384.79032 -384.79032 7.3264701e-10 -7.9652248e-10 1.3462568e-09 1.6482067e-09 -384.79032 0 20716 -384.79032 -384.79032 2.8323271e-09 7.9725579e-09 -1.8194776e-09 2.3439008e-09 -384.79032 0 Loop time of 0.212967 on 1 procs for 211 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 = -384.790319039 -384.790319039 -384.790319039 Force two-norm initial, final = 7.09678e-06 1.25853e-11 Force max component initial, final = 2.56124e-06 9.59019e-12 Final line search alpha, max atom move = 1 9.59019e-12 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18749 | 0.18749 | 0.18749 | 0.0 | 88.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059628 | 0.0059628 | 0.0059628 | 0.0 | 2.80 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.02 Modify | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.11 Other | | 0.01924 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:23 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04976 4.04976 4.04976 Created orthogonal box = (0 0 0) to (4.95993 2.86362 135.612) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61324 5.72723 7.0144 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 2 1 32 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) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -384.19034 -384.19034 2024.4934 -95.907789 -95.907789 6265.2959 -384.19034 0 100 -384.60256 -384.60256 -14.475588 18.94248 -63.40452 1.0352764 -384.60256 0 200 -384.60723 -384.60723 3.9518692 1.0216006 6.6338445 4.2001623 -384.60723 0 300 -384.60799 -384.60799 -12.442064 -26.723547 -39.834424 29.231778 -384.60799 0 400 -384.60819 -384.60819 -6.5529908 -0.61972687 -14.570682 -4.4685634 -384.60819 0 500 -384.60822 -384.60822 2.397339 1.2832455 3.9054422 2.0033293 -384.60822 0 600 -384.8308 -384.8308 -27.647879 66.80114 -147.73422 -2.0105616 -384.8308 0 700 -384.87932 -384.87932 -126.49902 -190.4763 -44.966138 -144.05461 -384.87932 0 800 -384.89189 -384.89189 -122.56832 152.86675 37.270288 -557.84201 -384.89189 0 900 -384.90237 -384.90237 -62.546338 -11.217052 -173.94692 -2.4750387 -384.90237 0 1000 -384.9051 -384.9051 -113.87975 -37.011646 -210.55267 -94.074943 -384.9051 0 1100 -384.91131 -384.91131 3.0577063 72.438356 24.431224 -87.696461 -384.91131 0 1200 -384.91195 -384.91195 4.9836612 1.4614364 2.2614946 11.228053 -384.91195 0 1300 -384.91213 -384.91213 -6.8869697 -5.8137755 -6.6839936 -8.1631401 -384.91213 0 1400 -384.91238 -384.91238 -16.49351 -37.260758 1.7440192 -13.963792 -384.91238 0 1500 -384.91246 -384.91246 -0.31271466 3.3327987 0.96897948 -5.2399222 -384.91246 0 1600 -384.91251 -384.91251 0.28896213 1.83418 0.058116751 -1.0254104 -384.91251 0 1700 -384.91257 -384.91257 -3.1627755 2.4707236 -12.803971 0.84492064 -384.91257 0 1800 -384.91259 -384.91259 -0.52085049 1.6235915 -5.7559003 2.5697573 -384.91259 0 1900 -384.9126 -384.9126 -0.83289669 -0.64434819 -0.26272085 -1.591621 -384.9126 0 2000 -384.91261 -384.91261 -0.56319273 -11.276696 10.78122 -1.1941023 -384.91261 0 2100 -384.91262 -384.91262 0.19487931 2.4121738 -1.5840204 -0.24351555 -384.91262 0 2200 -384.91262 -384.91262 -0.99378315 -1.0972681 -0.81172919 -1.0723521 -384.91262 0 2300 -384.91262 -384.91262 -0.54989631 0.12107607 -1.5865992 -0.1841658 -384.91262 0 2400 -384.91262 -384.91262 -0.78558107 -1.2735212 -1.0441103 -0.039111663 -384.91262 0 2500 -384.91263 -384.91263 -0.61645414 -0.47727266 -0.81240547 -0.5596843 -384.91263 0 2600 -384.91263 -384.91263 1.0478329 2.2947475 1.2855548 -0.43680356 -384.91263 0 2700 -384.91263 -384.91263 0.064829018 0.096002324 0.051028926 0.047455804 -384.91263 0 2771 -384.91263 -384.91263 -0.02755543 -0.019561735 -0.037065628 -0.026038928 -384.91263 0 Loop time of 3.42542 on 1 procs for 2771 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.190338177 -384.912625746 -384.912625746 Force two-norm initial, final = 8.11902 7.93193e-05 Force max component initial, final = 7.53214 4.44445e-05 Final line search alpha, max atom move = 1 4.44445e-05 Iterations, force evaluations = 2771 5537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5268 | 2.5268 | 2.5268 | 0.0 | 73.77 Neigh | 0.53855 | 0.53855 | 0.53855 | 0.0 | 15.72 Comm | 0.10823 | 0.10823 | 0.10823 | 0.0 | 3.16 Output | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2513 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19611 ave 19611 max 19611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19611 Ave neighs/atom = 169.06 Neighbor list builds = 985 Dangerous builds = 618 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2771 -384.17927 -384.17927 2033.3539 1375.0226 -1533.2676 6258.3068 -384.17927 0 2800 -384.56589 -384.56589 195.10225 337.55329 177.2818 70.471663 -384.56589 0 2900 -384.78548 -384.78548 184.54742 -341.01357 416.68022 477.97561 -384.78548 0 3000 -384.88413 -384.88413 -558.49462 -356.0755 -323.46559 -995.94277 -384.88413 0 3100 -384.90073 -384.90073 -28.308765 -35.761224 -134.76787 85.602795 -384.90073 0 3200 -384.9056 -384.9056 78.281618 73.157762 58.168728 103.51836 -384.9056 0 3300 -384.90709 -384.90709 -36.446991 -75.51413 -36.319329 2.492485 -384.90709 0 3400 -384.90738 -384.90738 -0.43280639 -3.5491862 5.3461916 -3.0954245 -384.90738 0 3500 -384.90759 -384.90759 3.6569518 4.8331242 -3.0483237 9.186055 -384.90759 0 3600 -384.90789 -384.90789 -4.7540087 -4.904438 -12.327879 2.9702907 -384.90789 0 3700 -384.90802 -384.90802 -1.1285573 -2.0602181 -0.49055964 -0.83489405 -384.90802 0 3800 -384.90805 -384.90805 0.25605351 0.13840438 0.23214809 0.39760806 -384.90805 0 3900 -384.90808 -384.90808 0.54286545 -2.5026038 4.2352221 -0.104022 -384.90808 0 4000 -384.90811 -384.90811 -2.6594234 -2.8317436 0.014528524 -5.1610552 -384.90811 0 4100 -384.90812 -384.90812 -0.032360617 0.016169544 -0.19320856 0.079957168 -384.90812 0 4200 -384.90812 -384.90812 0.32100163 0.36657442 0.28607382 0.31035665 -384.90812 0 4300 -384.90812 -384.90812 0.40707122 0.21183017 0.41773365 0.59164984 -384.90812 0 4400 -384.90812 -384.90812 -0.03594633 -0.12596407 -0.10210943 0.12023451 -384.90812 0 4500 -384.90812 -384.90812 -0.15225177 -0.11473663 -0.07862041 -0.26339828 -384.90812 0 4600 -384.90812 -384.90812 -0.11200207 -0.099868174 -0.10616548 -0.12997255 -384.90812 0 4700 -384.90812 -384.90812 -0.039016742 -0.055241137 -0.029044739 -0.032764351 -384.90812 0 4800 -384.90812 -384.90812 -0.012033208 -0.035598446 0.0076298781 -0.0081310562 -384.90812 0 4897 -384.90812 -384.90812 0.0037778254 -0.0073481329 0.017287743 0.0013938664 -384.90812 0 Loop time of 2.33245 on 1 procs for 2126 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.179274732 -384.908121108 -384.908121108 Force two-norm initial, final = 8.46163 3.04239e-05 Force max component initial, final = 7.52408 2.08427e-05 Final line search alpha, max atom move = 1 2.08427e-05 Iterations, force evaluations = 2126 4248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8042 | 1.8042 | 1.8042 | 0.0 | 77.35 Neigh | 0.26749 | 0.26749 | 0.26749 | 0.0 | 11.47 Comm | 0.077748 | 0.077748 | 0.077748 | 0.0 | 3.33 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1826 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 591 Dangerous builds = 345 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4897 -384.90601 -384.90601 13.860513 18.097208 13.895221 9.5891083 -384.90601 0 4900 -384.90601 -384.90601 0.38499314 0.36861032 0.10140298 0.68496611 -384.90601 0 5000 -384.90601 -384.90601 0.0017094071 -0.015511258 -0.033559981 0.054199461 -384.90601 0 5100 -384.90601 -384.90601 -5.6285886e-07 6.6925024e-06 -3.5152436e-05 2.6771357e-05 -384.90601 0 5200 -384.90601 -384.90601 -1.8475016e-05 -5.8889043e-06 -3.5139479e-05 -1.4396666e-05 -384.90601 0 5300 -384.90601 -384.90601 -1.3353994e-07 -8.7697437e-08 -1.3869314e-07 -1.7422924e-07 -384.90601 0 5357 -384.90601 -384.90601 2.3100094e-09 -6.0979148e-10 2.8384288e-09 4.7013909e-09 -384.90601 0 Loop time of 0.452362 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 = -384.906013685 -384.906014324 -384.906014324 Force two-norm initial, final = 0.0297798 6.91095e-12 Force max component initial, final = 0.021758 5.65251e-12 Final line search alpha, max atom move = 1 5.65251e-12 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39814 | 0.39814 | 0.39814 | 0.0 | 88.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012779 | 0.012779 | 0.012779 | 0.0 | 2.82 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.03 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.10 Other | | 0.04088 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5357 -384.77334 -384.77334 408.36096 -882.83453 1012.6728 1095.2446 -384.77334 0 5374 -384.78747 -384.78747 178.60572 105.25255 274.06139 156.50321 -384.78747 0 Loop time of 0.0435119 on 1 procs for 17 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.7733419 -384.787467455 -384.787467455 Force two-norm initial, final = 2.11639 0.404203 Force max component initial, final = 1.31682 0.329256 Final line search alpha, max atom move = 4.80048e-08 1.58059e-08 Iterations, force evaluations = 17 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029421 | 0.029421 | 0.029421 | 0.0 | 67.62 Neigh | 0.0095046 | 0.0095046 | 0.0095046 | 0.0 | 21.84 Comm | 0.0016384 | 0.0016384 | 0.0016384 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.07 Other | | 0.002918 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5374 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5374 -384.7873 -384.7873 179.13252 104.59693 274.90219 157.89845 -384.7873 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5374 -384.7873 -384.7873 179.13252 104.59693 274.90219 157.89845 -384.7873 0 5377 -384.78734 -384.78734 -35.596824 -90.944187 33.983626 -49.829909 -384.78734 0 Loop time of 0.029377 on 1 procs for 3 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.787302681 -384.787336547 -384.787336547 Force two-norm initial, final = 0.405904 0.14416 Force max component initial, final = 0.330605 0.109397 Final line search alpha, max atom move = 3.48703e-07 3.8147e-08 Iterations, force evaluations = 3 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026093 | 0.026093 | 0.026093 | 0.0 | 88.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.22 Other | | 0.002418 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5377 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5377 -384.78722 -384.78722 -35.227419 -91.406107 34.56881 -48.84496 -384.78722 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5377 -384.78722 -384.78722 -35.227419 -91.406107 34.56881 -48.84496 -384.78722 0 5382 -384.78732 -384.78732 -189.66427 -39.518954 -333.863 -195.61085 -384.78732 0 Loop time of 0.024492 on 1 procs for 5 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 = -384.787221621 -384.787322973 -384.787322973 Force two-norm initial, final = 0.144399 0.470316 Force max component initial, final = 0.109958 0.401509 Final line search alpha, max atom move = 4.50081e-08 1.80712e-08 Iterations, force evaluations = 5 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021765 | 0.021765 | 0.021765 | 0.0 | 88.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.08 Other | | 0.002042 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5382 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5382 -384.78726 -384.78726 -189.45042 -39.788173 -333.52404 -195.03903 -384.78726 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5382 -384.78726 -384.78726 -189.45042 -39.788173 -333.52404 -195.03903 -384.78726 0 5400 -384.78827 -384.78827 -219.21847 -128.87649 -364.51919 -164.25971 -384.78827 0 5500 -384.78924 -384.78924 -1.0846836 3.4512139 -8.8337334 2.1284686 -384.78924 0 5600 -384.78927 -384.78927 0.16296887 0.27921874 0.083347374 0.1263405 -384.78927 0 5700 -384.78927 -384.78927 0.00048133883 0.0077294426 0.00058101416 -0.0068664403 -384.78927 0 5800 -384.78927 -384.78927 -1.4484992e-06 -1.788291e-06 2.9648777e-06 -5.5220842e-06 -384.78927 0 5900 -384.78927 -384.78927 -7.8188249e-08 -5.1323902e-08 -9.2013512e-08 -9.1227332e-08 -384.78927 0 5961 -384.78927 -384.78927 1.1100639e-09 6.5835581e-11 2.1698097e-09 1.0945464e-09 -384.78927 0 Loop time of 0.615227 on 1 procs for 579 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.787256274 -384.78927175 -384.78927175 Force two-norm initial, final = 0.46984 4.05398e-12 Force max component initial, final = 0.401298 2.61126e-12 Final line search alpha, max atom move = 1 2.61126e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48839 | 0.48839 | 0.48839 | 0.0 | 79.38 Neigh | 0.057212 | 0.057212 | 0.057212 | 0.0 | 9.30 Comm | 0.020007 | 0.020007 | 0.020007 | 0.0 | 3.25 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.09 Other | | 0.04895 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 126 Dangerous builds = 81 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5961 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5961 -384.78896 -384.78896 1.287864 0.62749002 2.9704868 0.26561509 -384.78896 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5961 -384.78896 -384.78896 1.287864 0.62749002 2.9704868 0.26561509 -384.78896 0 6000 -384.78896 -384.78896 -0.050532138 -0.042683802 -0.058413443 -0.050499168 -384.78896 0 6100 -384.78896 -384.78896 -0.0034992351 -0.0039412215 -0.003625508 -0.0029309759 -384.78896 0 6200 -384.78896 -384.78896 -7.9884332e-05 0.00010847947 -0.00045636381 0.00010823134 -384.78896 0 6300 -384.78896 -384.78896 -5.3093337e-06 9.8059242e-06 -0.00011601326 9.0279333e-05 -384.78896 0 6400 -384.78896 -384.78896 1.3164368e-08 1.1764302e-08 2.6171029e-08 1.5577739e-09 -384.78896 0 6422 -384.78896 -384.78896 -1.6991184e-08 -1.5511127e-08 -2.445832e-08 -1.1004105e-08 -384.78896 0 Loop time of 0.51047 on 1 procs for 461 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.788957788 -384.788957817 -384.788957817 Force two-norm initial, final = 0.00369097 3.91036e-11 Force max component initial, final = 0.00357323 2.94211e-11 Final line search alpha, max atom move = 1 2.94211e-11 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45105 | 0.45105 | 0.45105 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013661 | 0.013661 | 0.013661 | 0.0 | 2.68 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.10 Other | | 0.04514 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6422 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6422 -384.789 -384.789 -0.12497197 0.14896669 -0.19928805 -0.32459456 -384.789 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6422 -384.789 -384.789 -0.12497197 0.14896669 -0.19928805 -0.32459456 -384.789 0 6500 -384.789 -384.789 0.003929059 0.0078901631 -0.014145513 0.018042527 -384.789 0 6600 -384.789 -384.789 -1.4519113e-06 9.3112242e-06 -2.2865762e-05 9.1988039e-06 -384.789 0 6700 -384.789 -384.789 3.2757811e-08 2.0931906e-06 -2.0682908e-06 7.3373628e-08 -384.789 0 6800 -384.789 -384.789 1.3800517e-08 -9.9220562e-08 1.9870056e-07 -5.8078445e-08 -384.789 0 6900 -384.789 -384.789 -7.4189054e-10 2.2784206e-09 -3.543338e-09 -9.6075425e-10 -384.789 0 6976 -384.789 -384.789 6.6599247e-10 1.3933535e-09 1.557941e-10 4.4882975e-10 -384.789 0 Loop time of 0.6857 on 1 procs for 554 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.788996268 -384.788996276 -384.788996276 Force two-norm initial, final = 0.000549213 2.16407e-12 Force max component initial, final = 0.000390459 1.67608e-12 Final line search alpha, max atom move = 1 1.67608e-12 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61215 | 0.61215 | 0.61215 | 0.0 | 89.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024251 | 0.024251 | 0.024251 | 0.0 | 3.54 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.08 Other | | 0.04864 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6976 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6976 -384.78898 -384.78898 0.067026107 -0.080099766 0.10672639 0.1744517 -384.78898 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6976 -384.78898 -384.78898 0.067026107 -0.080099766 0.10672639 0.1744517 -384.78898 0 7000 -384.78898 -384.78898 0.0041315294 0.0052820034 0.0010707779 0.006041807 -384.78898 0 7100 -384.78898 -384.78898 -0.00026485212 -0.00026200701 -0.00018557025 -0.0003469791 -384.78898 0 7200 -384.78898 -384.78898 3.6317223e-07 1.9667708e-07 3.4574179e-07 5.4709782e-07 -384.78898 0 7300 -384.78898 -384.78898 2.7222484e-08 2.2273903e-08 7.1663045e-08 -1.2269496e-08 -384.78898 0 7370 -384.78898 -384.78898 -3.6579917e-09 1.233508e-09 -5.7336124e-09 -6.4738707e-09 -384.78898 0 Loop time of 0.491916 on 1 procs for 394 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.788975646 -384.788975648 -384.788975648 Force two-norm initial, final = 0.000291791 1.05839e-11 Force max component initial, final = 0.00020985 7.7875e-12 Final line search alpha, max atom move = 1 7.7875e-12 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44185 | 0.44185 | 0.44185 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011633 | 0.011633 | 0.011633 | 0.0 | 2.36 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.08 Other | | 0.03796 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7370 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7370 -384.78896 -384.78896 0.057975193 -0.068919205 0.092619419 0.15022536 -384.78896 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: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7370 -384.78896 -384.78896 0.057975193 -0.068919205 0.092619419 0.15022536 -384.78896 0 7400 -384.78896 -384.78896 0.010568351 0.015802108 0.0080708229 0.0078321227 -384.78896 0 7500 -384.78896 -384.78896 2.735926e-05 -2.9095927e-06 -5.7041455e-06 9.0691517e-05 -384.78896 0 7600 -384.78896 -384.78896 -2.2813156e-06 9.5262001e-06 -1.9615278e-05 3.2451311e-06 -384.78896 0 7700 -384.78896 -384.78896 -6.7671526e-08 -8.6232962e-08 5.3512391e-08 -1.7029401e-07 -384.78896 0 7752 -384.78896 -384.78896 -2.4392222e-08 -2.8441669e-08 -2.3566845e-08 -2.1168152e-08 -384.78896 0 Loop time of 0.414101 on 1 procs for 382 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.788957815 -384.788957817 -384.788957817 Force two-norm initial, final = 0.000257762 5.83473e-11 Force max component initial, final = 0.000180708 3.42129e-11 Final line search alpha, max atom move = 1 3.42129e-11 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36343 | 0.36343 | 0.36343 | 0.0 | 87.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011893 | 0.011893 | 0.011893 | 0.0 | 2.87 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.09 Other | | 0.03831 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7752 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7752 -384.78928 -384.78928 -1.3284636 -0.58223735 -3.035614 -0.36753944 -384.78928 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7752 -384.78928 -384.78928 -1.3284636 -0.58223735 -3.035614 -0.36753944 -384.78928 0 7800 -384.78928 -384.78928 -0.022056026 -0.072759803 -0.022426957 0.029018682 -384.78928 0 7896 -384.78928 -384.78928 -0.0013934763 -0.016821559 -0.0022812514 0.014922382 -384.78928 0 Loop time of 0.162173 on 1 procs for 144 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 = -384.789283373 -384.789283393 -384.789283393 Force two-norm initial, final = 0.00375952 3.07177e-05 Force max component initial, final = 0.00365158 2.02348e-05 Final line search alpha, max atom move = 1 2.02348e-05 Iterations, force evaluations = 144 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14209 | 0.14209 | 0.14209 | 0.0 | 87.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046287 | 0.0046287 | 0.0046287 | 0.0 | 2.85 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.09 Other | | 0.01529 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7896 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7896 -384.78895 -384.78895 1.3525667 0.53510321 3.0741581 0.44843875 -384.78895 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7896 -384.78895 -384.78895 1.3525667 0.53510321 3.0741581 0.44843875 -384.78895 0 7900 -384.78895 -384.78895 -0.13457687 0.065755276 -0.036844897 -0.43264099 -384.78895 0 8000 -384.78895 -384.78895 -0.0028254493 -0.011247397 0.0023561122 0.0004149372 -384.78895 0 8100 -384.78895 -384.78895 -0.0006421541 0.00089092718 -0.0038251006 0.0010077111 -384.78895 0 8102 -384.78895 -384.78895 -0.00077542666 0.0012599718 -0.00055281389 -0.0030334379 -384.78895 0 Loop time of 0.227473 on 1 procs for 206 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.788949934 -384.78894995 -384.78894995 Force two-norm initial, final = 0.00380393 5.46804e-06 Force max component initial, final = 0.00369794 3.64897e-06 Final line search alpha, max atom move = 1 3.64897e-06 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19985 | 0.19985 | 0.19985 | 0.0 | 87.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063221 | 0.0063221 | 0.0063221 | 0.0 | 2.78 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.10 Other | | 0.02101 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8102 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8102 -384.78896 -384.78896 -0.026367138 0.03151758 -0.041565803 -0.069053192 -384.78896 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: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8102 -384.78896 -384.78896 -0.026367138 0.03151758 -0.041565803 -0.069053192 -384.78896 0 8200 -384.78896 -384.78896 -6.5058192e-06 -3.7704054e-05 -2.9210071e-05 4.7396667e-05 -384.78896 0 8300 -384.78896 -384.78896 5.735318e-09 9.4569371e-11 7.5418666e-09 9.569518e-09 -384.78896 0 8369 -384.78896 -384.78896 1.2149914e-08 1.2584331e-08 8.6047517e-09 1.5260659e-08 -384.78896 0 Loop time of 0.28909 on 1 procs for 267 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.788957816 -384.788957817 -384.788957817 Force two-norm initial, final = 0.000120069 2.7097e-11 Force max component initial, final = 8.3065e-05 1.83572e-11 Final line search alpha, max atom move = 1 1.83572e-11 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25402 | 0.25402 | 0.25402 | 0.0 | 87.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081062 | 0.0081062 | 0.0081062 | 0.0 | 2.80 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.10 Other | | 0.02662 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8369 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8369 -384.78895 -384.78895 0.013079431 -0.015479827 0.020948924 0.033769195 -384.78895 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: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8369 -384.78895 -384.78895 0.013079431 -0.015479827 0.020948924 0.033769195 -384.78895 0 8400 -384.78895 -384.78895 0.00048108684 0.00019797445 0.00079859985 0.00044668622 -384.78895 0 8500 -384.78895 -384.78895 5.7256975e-07 -1.7979373e-06 3.2375492e-06 2.7809736e-07 -384.78895 0 8553 -384.78895 -384.78895 -4.014374e-08 -9.7307131e-09 -6.6195091e-08 -4.4505415e-08 -384.78895 0 Loop time of 0.19057 on 1 procs for 184 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.788953796 -384.788953796 -384.788953796 Force two-norm initial, final = 5.92392e-05 9.71681e-11 Force max component initial, final = 4.06214e-05 7.96269e-11 Final line search alpha, max atom move = 1 7.96269e-11 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16761 | 0.16761 | 0.16761 | 0.0 | 87.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053217 | 0.0053217 | 0.0053217 | 0.0 | 2.79 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.02 Modify | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.10 Other | | 0.01741 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8553 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8553 -384.78895 -384.78895 0.012513847 -0.014780621 0.02006716 0.032255004 -384.78895 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: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8553 -384.78895 -384.78895 0.012513847 -0.014780621 0.02006716 0.032255004 -384.78895 0 8600 -384.78895 -384.78895 0.00040112825 0.00023551186 0.00025745239 0.00071042049 -384.78895 0 8700 -384.78895 -384.78895 1.0262628e-08 9.4962877e-08 -6.9845772e-08 5.6707794e-09 -384.78895 0 8735 -384.78895 -384.78895 -1.4706937e-09 -4.5779169e-09 -4.0727035e-09 4.2385393e-09 -384.78895 0 Loop time of 0.19759 on 1 procs for 182 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.78894995 -384.78894995 -384.78894995 Force two-norm initial, final = 5.71929e-05 1.06078e-11 Force max component initial, final = 3.88e-05 5.50684e-12 Final line search alpha, max atom move = 1 5.50684e-12 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17371 | 0.17371 | 0.17371 | 0.0 | 87.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054276 | 0.0054276 | 0.0054276 | 0.0 | 2.75 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.11 Other | | 0.0182 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8735 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8735 -384.78895 -384.78895 0.011948483 -0.014081198 0.019185623 0.030741023 -384.78895 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8735 -384.78895 -384.78895 0.011948483 -0.014081198 0.019185623 0.030741023 -384.78895 0 8800 -384.78895 -384.78895 0.0025541486 0.0030221488 0.0022798875 0.0023604094 -384.78895 0 8900 -384.78895 -384.78895 -1.0959108e-08 1.8438523e-07 -1.868193e-07 -3.044325e-08 -384.78895 0 8928 -384.78895 -384.78895 -7.3677219e-09 -2.4394313e-08 2.1061599e-09 1.849871e-10 -384.78895 0 Loop time of 0.18703 on 1 procs for 193 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.788946279 -384.788946279 -384.788946279 Force two-norm initial, final = 5.51686e-05 3.13703e-11 Force max component initial, final = 3.69788e-05 2.93442e-11 Final line search alpha, max atom move = 1 2.93442e-11 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1652 | 0.1652 | 0.1652 | 0.0 | 88.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005187 | 0.005187 | 0.005187 | 0.0 | 2.77 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.10 Other | | 0.01642 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8928 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8928 -384.78928 -384.78928 -1.3660004 -0.53788669 -3.0958076 -0.46430686 -384.78928 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: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8928 -384.78928 -384.78928 -1.3660004 -0.53788669 -3.0958076 -0.46430686 -384.78928 0 9000 -384.78928 -384.78928 0.0026797078 0.0057116609 -0.024702087 0.02702955 -384.78928 0 9100 -384.78928 -384.78928 0.0022338015 -0.00013009411 0.002597568 0.0042339306 -384.78928 0 9200 -384.78928 -384.78928 0.00024781923 0.00025247205 0.0005297597 -3.8774055e-05 -384.78928 0 9238 -384.78928 -384.78928 6.3624116e-05 -0.0019274813 0.00073478549 0.0013835681 -384.78928 0 Loop time of 0.319866 on 1 procs for 310 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789283377 -384.789283393 -384.789283393 Force two-norm initial, final = 0.00383148 3.07124e-06 Force max component initial, final = 0.00372399 2.31859e-06 Final line search alpha, max atom move = 1 2.31859e-06 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28145 | 0.28145 | 0.28145 | 0.0 | 87.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089102 | 0.0089102 | 0.0089102 | 0.0 | 2.79 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.10 Other | | 0.02914 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9238 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9238 -384.78929 -384.78929 -0.0057932106 0.0044634907 -0.0087215276 -0.013121595 -384.78929 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9238 -384.78929 -384.78929 -0.0057932106 0.0044634907 -0.0087215276 -0.013121595 -384.78929 0 9300 -384.78929 -384.78929 0.0013133769 0.0012230898 0.0013880041 0.0013290368 -384.78929 0 9400 -384.78929 -384.78929 -6.9104323e-08 -5.9907169e-08 -7.8530892e-08 -6.8874909e-08 -384.78929 0 9431 -384.78929 -384.78929 1.9775496e-09 -4.0783378e-10 2.5550571e-09 3.7854254e-09 -384.78929 0 Loop time of 0.208399 on 1 procs for 193 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789285045 -384.789285045 -384.789285045 Force two-norm initial, final = 2.45191e-05 6.62263e-12 Force max component initial, final = 1.57841e-05 4.55353e-12 Final line search alpha, max atom move = 1 4.55353e-12 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1832 | 0.1832 | 0.1832 | 0.0 | 87.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058906 | 0.0058906 | 0.0058906 | 0.0 | 2.83 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.02 Modify | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.10 Other | | 0.01905 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9431 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9431 -384.78928 -384.78928 0.0029505392 -0.0032156312 0.0047654844 0.0073017643 -384.78928 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9431 -384.78928 -384.78928 0.0029505392 -0.0032156312 0.0047654844 0.0073017643 -384.78928 0 9500 -384.78928 -384.78928 5.2592489e-06 3.662194e-05 -5.7789234e-06 -1.506527e-05 -384.78928 0 9600 -384.78928 -384.78928 5.9366897e-09 -2.4212591e-08 4.4974999e-08 -2.9523383e-09 -384.78928 0 9610 -384.78928 -384.78928 -6.3761478e-08 -5.4865463e-08 -6.7138797e-08 -6.9280175e-08 -384.78928 0 Loop time of 0.179488 on 1 procs for 179 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789284213 -384.789284213 -384.789284213 Force two-norm initial, final = 1.33309e-05 1.35743e-10 Force max component initial, final = 8.78337e-06 8.33379e-11 Final line search alpha, max atom move = 1 8.33379e-11 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15808 | 0.15808 | 0.15808 | 0.0 | 88.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005084 | 0.005084 | 0.005084 | 0.0 | 2.83 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.10 Other | | 0.01611 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9610 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9610 -384.78928 -384.78928 0.0029064607 -0.0031755231 0.004691238 0.0072036672 -384.78928 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: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9610 -384.78928 -384.78928 0.0029064607 -0.0031755231 0.004691238 0.0072036672 -384.78928 0 9700 -384.78928 -384.78928 -4.4411325e-08 -2.3242445e-07 1.1772976e-07 -1.8539286e-08 -384.78928 0 9782 -384.78928 -384.78928 -2.5523788e-09 -1.4704189e-09 -6.5663695e-09 3.7965195e-10 -384.78928 0 Loop time of 0.184829 on 1 procs for 172 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789283393 -384.789283393 -384.789283393 Force two-norm initial, final = 1.31959e-05 1.49859e-11 Force max component initial, final = 8.66537e-06 7.89876e-12 Final line search alpha, max atom move = 1 7.89876e-12 Iterations, force evaluations = 172 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16217 | 0.16217 | 0.16217 | 0.0 | 87.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052125 | 0.0052125 | 0.0052125 | 0.0 | 2.82 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.10 Other | | 0.01724 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9782 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9782 -384.78928 -384.78928 0.0028625104 -0.0031353072 0.0046171226 0.0071057158 -384.78928 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9782 -384.78928 -384.78928 0.0028625104 -0.0031353072 0.0046171226 0.0071057158 -384.78928 0 9800 -384.78928 -384.78928 -0.00021910932 -0.00020389672 -0.0002352451 -0.00021818613 -384.78928 0 9900 -384.78928 -384.78928 -6.6855958e-08 -9.1317786e-08 -2.4323505e-07 1.3398497e-07 -384.78928 0 9940 -384.78928 -384.78928 2.1132547e-09 1.2362802e-09 3.9905554e-09 1.1129285e-09 -384.78928 0 Loop time of 0.170771 on 1 procs for 158 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789282583 -384.789282583 -384.789282583 Force two-norm initial, final = 1.30615e-05 1.45471e-11 Force max component initial, final = 8.54754e-06 4.80028e-12 Final line search alpha, max atom move = 1 4.80028e-12 Iterations, force evaluations = 158 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1493 | 0.1493 | 0.1493 | 0.0 | 87.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048401 | 0.0048401 | 0.0048401 | 0.0 | 2.83 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.11 Other | | 0.0164 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9940 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9940 -384.78928 -384.78928 0.0028185076 -0.0030951371 0.0045429613 0.0070076987 -384.78928 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9940 -384.78928 -384.78928 0.0028185076 -0.0030951371 0.0045429613 0.0070076987 -384.78928 0 10000 -384.78928 -384.78928 -0.00037980247 -0.00054641464 -5.3510642e-05 -0.00053948212 -384.78928 0 10081 -384.78928 -384.78928 1.6966644e-08 1.9095655e-08 2.142223e-08 1.0382048e-08 -384.78928 0 Loop time of 0.141248 on 1 procs for 141 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 = -384.789281784 -384.789281784 -384.789281784 Force two-norm initial, final = 1.29277e-05 4.64094e-11 Force max component initial, final = 8.42964e-06 2.5769e-11 Final line search alpha, max atom move = 1 2.5769e-11 Iterations, force evaluations = 141 282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12436 | 0.12436 | 0.12436 | 0.0 | 88.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039413 | 0.0039413 | 0.0039413 | 0.0 | 2.79 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.10 Other | | 0.01278 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10081 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10081 -384.78928 -384.78928 0.0027745087 -0.0030549566 0.0044687991 0.0069096835 -384.78928 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10081 -384.78928 -384.78928 0.0027745087 -0.0030549566 0.0044687991 0.0069096835 -384.78928 0 10097 -384.78928 -384.78928 -5.5856953e-05 -4.8571455e-05 -7.0271323e-06 -0.00011197227 -384.78928 0 Loop time of 0.0191631 on 1 procs for 16 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789280997 -384.789280997 -384.789280997 Force two-norm initial, final = 1.27944e-05 6.15678e-07 Force max component initial, final = 8.31173e-06 2.36746e-07 Final line search alpha, max atom move = 1 2.36746e-07 Iterations, force evaluations = 16 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016767 | 0.016767 | 0.016767 | 0.0 | 87.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.10 Other | | 0.001853 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10097 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10097 -384.78928 -384.78928 0.0026746283 -0.0030633865 0.0043875865 0.006699685 -384.78928 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10097 -384.78928 -384.78928 0.0026746283 -0.0030633865 0.0043875865 0.006699685 -384.78928 0 10100 -384.78928 -384.78928 -0.00027261982 0.0076822852 -0.02489421 0.016394065 -384.78928 0 10200 -384.78928 -384.78928 8.4414487e-07 4.1386697e-07 3.0325609e-07 1.8153116e-06 -384.78928 0 10300 -384.78928 -384.78928 9.3108296e-08 1.0522608e-07 5.378317e-08 1.2031563e-07 -384.78928 0 10317 -384.78928 -384.78928 -2.5001203e-09 -3.988503e-09 -1.0072343e-09 -2.5046237e-09 -384.78928 0 Loop time of 0.250909 on 1 procs for 220 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 = -384.78928022 -384.78928022 -384.78928022 Force two-norm initial, final = 1.26122e-05 7.44303e-12 Force max component initial, final = 8.05912e-06 4.79781e-12 Final line search alpha, max atom move = 1 4.79781e-12 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21988 | 0.21988 | 0.21988 | 0.0 | 87.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071013 | 0.0071013 | 0.0071013 | 0.0 | 2.83 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.10 Other | | 0.02361 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10317 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10317 -384.78928 -384.78928 0.0026864628 -0.00297465 0.0043204177 0.0067136205 -384.78928 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10317 -384.78928 -384.78928 0.0026864628 -0.00297465 0.0043204177 0.0067136205 -384.78928 0 10347 -384.78928 -384.78928 -0.00032224668 -0.00032471268 -0.00031505487 -0.0003269725 -384.78928 0 Loop time of 0.032038 on 1 procs for 30 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789279454 -384.789279454 -384.789279454 Force two-norm initial, final = 1.25296e-05 7.40135e-07 Force max component initial, final = 8.07589e-06 3.93319e-07 Final line search alpha, max atom move = 1 3.93319e-07 Iterations, force evaluations = 30 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02818 | 0.02818 | 0.02818 | 0.0 | 87.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.11 Other | | 0.00291 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10347 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10347 -384.78928 -384.78928 0.0023202041 -0.003259202 0.0039311881 0.0062886263 -384.78928 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10347 -384.78928 -384.78928 0.0023202041 -0.003259202 0.0039311881 0.0062886263 -384.78928 0 10400 -384.78928 -384.78928 -1.6853017e-06 -4.9441468e-05 -3.9650628e-05 8.403619e-05 -384.78928 0 10500 -384.78928 -384.78928 1.5906939e-06 3.0932003e-07 -3.1593486e-06 7.6221102e-06 -384.78928 0 10600 -384.78928 -384.78928 -2.2526009e-07 -3.1214215e-07 -2.0919034e-07 -1.5444779e-07 -384.78928 0 10622 -384.78928 -384.78928 -9.9629412e-07 -2.2127621e-07 -7.2549499e-07 -2.0421112e-06 -384.78928 0 Loop time of 0.291456 on 1 procs for 275 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789278699 -384.789278699 -384.789278699 Force two-norm initial, final = 1.21143e-05 2.62354e-09 Force max component initial, final = 7.56466e-06 2.45648e-09 Final line search alpha, max atom move = 1 2.45648e-09 Iterations, force evaluations = 275 549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25612 | 0.25612 | 0.25612 | 0.0 | 87.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081561 | 0.0081561 | 0.0081561 | 0.0 | 2.80 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.09 Other | | 0.02685 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10622 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10622 -384.78928 -384.78928 0.0025974355 -0.0028945477 0.0041713269 0.0065155275 -384.78928 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10622 -384.78928 -384.78928 0.0025974355 -0.0028945477 0.0041713269 0.0065155275 -384.78928 0 10700 -384.78928 -384.78928 -1.8428987e-07 -1.4274019e-07 -2.1035271e-07 -1.9977671e-07 -384.78928 0 10783 -384.78928 -384.78928 1.2234103e-08 1.6807304e-08 5.885414e-09 1.4009592e-08 -384.78928 0 Loop time of 0.177223 on 1 procs for 161 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 = -384.789277955 -384.789277955 -384.789277955 Force two-norm initial, final = 1.22654e-05 2.8593e-11 Force max component initial, final = 7.8376e-06 2.02177e-11 Final line search alpha, max atom move = 1 2.02177e-11 Iterations, force evaluations = 161 322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15546 | 0.15546 | 0.15546 | 0.0 | 87.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050662 | 0.0050662 | 0.0050662 | 0.0 | 2.86 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.11 Other | | 0.01647 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10783 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10783 -384.78928 -384.78928 0.0025544303 -0.0028541437 0.0040978773 0.0064195573 -384.78928 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10783 -384.78928 -384.78928 0.0025544303 -0.0028541437 0.0040978773 0.0064195573 -384.78928 0 10800 -384.78928 -384.78928 0.00012905793 -0.0020197384 -0.0016139274 0.0040208396 -384.78928 0 10900 -384.78928 -384.78928 -6.8126064e-08 8.8133406e-08 -2.1167692e-07 -8.0834674e-08 -384.78928 0 10992 -384.78928 -384.78928 -9.6047412e-09 -4.8600487e-09 -2.2751896e-08 -1.2022786e-09 -384.78928 0 Loop time of 0.223391 on 1 procs for 209 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789277222 -384.789277222 -384.789277222 Force two-norm initial, final = 1.21372e-05 2.85196e-11 Force max component initial, final = 7.72216e-06 2.73685e-11 Final line search alpha, max atom move = 1 2.73685e-11 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19626 | 0.19626 | 0.19626 | 0.0 | 87.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062985 | 0.0062985 | 0.0062985 | 0.0 | 2.82 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.09 Other | | 0.02058 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10992 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10992 -384.78928 -384.78928 0.0025103976 -0.0028139938 0.0040236681 0.0063215186 -384.78928 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: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10992 -384.78928 -384.78928 0.0025103976 -0.0028139938 0.0040236681 0.0063215186 -384.78928 0 11000 -384.78928 -384.78928 -0.0094876265 -0.010642892 -0.0078731729 -0.0099468139 -384.78928 0 11100 -384.78928 -384.78928 1.9607577e-06 1.7316005e-06 2.1712737e-06 1.9793988e-06 -384.78928 0 11200 -384.78928 -384.78928 -4.3929763e-09 -5.1440474e-09 -3.3797725e-09 -4.6551089e-09 -384.78928 0 11205 -384.78928 -384.78928 5.5501436e-09 7.4067258e-09 5.7567328e-09 3.486972e-09 -384.78928 0 Loop time of 0.241206 on 1 procs for 213 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.7892765 -384.7892765 -384.7892765 Force two-norm initial, final = 1.20077e-05 1.39079e-11 Force max component initial, final = 7.60422e-06 8.90963e-12 Final line search alpha, max atom move = 1 8.90963e-12 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21163 | 0.21163 | 0.21163 | 0.0 | 87.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067725 | 0.0067725 | 0.0067725 | 0.0 | 2.81 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.11 Other | | 0.02245 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11205 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11205 -384.78928 -384.78928 0.0024663745 -0.0027738522 0.0039495168 0.0062234589 -384.78928 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: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11205 -384.78928 -384.78928 0.0024663745 -0.0027738522 0.0039495168 0.0062234589 -384.78928 0 11300 -384.78928 -384.78928 3.3627944e-07 2.5257309e-07 3.0384274e-07 4.5242248e-07 -384.78928 0 11344 -384.78928 -384.78928 3.8509855e-08 -3.6874621e-08 -2.3673188e-08 1.7607737e-07 -384.78928 0 Loop time of 0.162751 on 1 procs for 139 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789275788 -384.789275788 -384.789275788 Force two-norm initial, final = 1.1879e-05 2.62486e-10 Force max component initial, final = 7.48627e-06 2.11805e-10 Final line search alpha, max atom move = 1 2.11805e-10 Iterations, force evaluations = 139 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14266 | 0.14266 | 0.14266 | 0.0 | 87.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046222 | 0.0046222 | 0.0046222 | 0.0 | 2.84 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.10 Other | | 0.01528 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11344 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11344 -384.78928 -384.78928 0.0024223402 -0.0027338117 0.0038753082 0.0061255243 -384.78928 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11344 -384.78928 -384.78928 0.0024223402 -0.0027338117 0.0038753082 0.0061255243 -384.78928 0 11400 -384.78928 -384.78928 -1.7125873e-05 -0.00060739125 0.00059238537 -3.6371737e-05 -384.78928 0 11500 -384.78928 -384.78928 4.5290732e-09 7.1175677e-09 7.1570836e-09 -6.8743161e-10 -384.78928 0 11600 -384.78928 -384.78928 1.8491225e-09 1.0787997e-09 4.1080349e-10 4.0577643e-09 -384.78928 0 11624 -384.78928 -384.78928 -2.2298637e-09 -3.5104827e-09 -5.3415628e-09 2.1624544e-09 -384.78928 0 Loop time of 0.323245 on 1 procs for 280 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 = -384.789275088 -384.789275088 -384.789275088 Force two-norm initial, final = 1.17511e-05 8.15066e-12 Force max component initial, final = 7.36846e-06 6.42542e-12 Final line search alpha, max atom move = 1 6.42542e-12 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28295 | 0.28295 | 0.28295 | 0.0 | 87.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091333 | 0.0091333 | 0.0091333 | 0.0 | 2.83 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.10 Other | | 0.03079 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11624 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11624 -384.78927 -384.78927 0.0023782746 -0.002693628 0.003801148 0.0060273039 -384.78927 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: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11624 -384.78927 -384.78927 0.0023782746 -0.002693628 0.003801148 0.0060273039 -384.78927 0 11656 -384.78927 -384.78927 -1.2992179e-06 3.547754e-06 -4.149194e-06 -3.2962136e-06 -384.78927 0 Loop time of 0.0345509 on 1 procs for 32 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789274399 -384.789274399 -384.789274399 Force two-norm initial, final = 1.16237e-05 2.85324e-07 Force max component initial, final = 7.25031e-06 7.40779e-08 Final line search alpha, max atom move = 1 7.40779e-08 Iterations, force evaluations = 32 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030302 | 0.030302 | 0.030302 | 0.0 | 87.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.10 Other | | 0.003244 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11656 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11656 -384.78927 -384.78927 0.0023329877 -0.0026498781 0.0037228348 0.0059260062 -384.78927 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: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11656 -384.78927 -384.78927 0.0023329877 -0.0026498781 0.0037228348 0.0059260062 -384.78927 0 11700 -384.78927 -384.78927 0.00051592528 0.00046590019 0.00047594797 0.00060592767 -384.78927 0 11763 -384.78927 -384.78927 4.7111253e-08 1.9528042e-07 2.1637732e-07 -2.7032397e-07 -384.78927 0 Loop time of 0.119038 on 1 procs for 107 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.78927372 -384.78927372 -384.78927372 Force two-norm initial, final = 1.15028e-05 5.08327e-10 Force max component initial, final = 7.12846e-06 3.25176e-10 Final line search alpha, max atom move = 1 3.25176e-10 Iterations, force evaluations = 107 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10451 | 0.10451 | 0.10451 | 0.0 | 87.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033596 | 0.0033596 | 0.0033596 | 0.0 | 2.82 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.10 Other | | 0.01102 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11763 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11763 -384.78927 -384.78927 0.0022903358 -0.0026130293 0.0036530156 0.0058310211 -384.78927 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11763 -384.78927 -384.78927 0.0022903358 -0.0026130293 0.0036530156 0.0058310211 -384.78927 0 11800 -384.78927 -384.78927 -0.00052293914 -0.00052414038 -0.0005252043 -0.00051947273 -384.78927 0 11900 -384.78927 -384.78927 -9.029691e-10 -4.369367e-09 -3.1419605e-09 4.8024203e-09 -384.78927 0 11949 -384.78927 -384.78927 -1.2533809e-08 -6.3847211e-09 -1.1476279e-08 -1.9740426e-08 -384.78927 0 Loop time of 0.201185 on 1 procs for 186 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 = -384.789273053 -384.789273053 -384.789273053 Force two-norm initial, final = 1.13715e-05 4.33947e-11 Force max component initial, final = 7.0142e-06 2.3746e-11 Final line search alpha, max atom move = 1 2.3746e-11 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17677 | 0.17677 | 0.17677 | 0.0 | 87.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056713 | 0.0056713 | 0.0056713 | 0.0 | 2.82 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.09 Other | | 0.01852 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11949 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11949 -384.78927 -384.78927 0.0022462823 -0.0025730295 0.0035786117 0.0057332648 -384.78927 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: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11949 -384.78927 -384.78927 0.0022462823 -0.0025730295 0.0035786117 0.0057332648 -384.78927 0 12000 -384.78927 -384.78927 4.8595117e-05 1.9556558e-05 9.1306016e-05 3.4922778e-05 -384.78927 0 12100 -384.78927 -384.78927 -1.2022949e-07 -1.4632861e-07 -7.4315818e-08 -1.4004404e-07 -384.78927 0 12163 -384.78927 -384.78927 -1.4543168e-08 -1.1488738e-08 -7.4036833e-09 -2.4737082e-08 -384.78927 0 Loop time of 0.231004 on 1 procs for 214 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 = -384.789272396 -384.789272396 -384.789272396 Force two-norm initial, final = 1.12468e-05 3.71133e-11 Force max component initial, final = 6.89661e-06 2.97565e-11 Final line search alpha, max atom move = 1 2.97565e-11 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20288 | 0.20288 | 0.20288 | 0.0 | 87.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064898 | 0.0064898 | 0.0064898 | 0.0 | 2.81 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.10 Other | | 0.02136 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12163 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12163 -384.78927 -384.78927 0.0022022871 -0.0025328316 0.0035044405 0.0056352525 -384.78927 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12163 -384.78927 -384.78927 0.0022022871 -0.0025328316 0.0035044405 0.0056352525 -384.78927 0 12200 -384.78927 -384.78927 2.9579946e-05 -0.0015647593 -0.0015424977 0.0031959968 -384.78927 0 12297 -384.78927 -384.78927 -3.9922983e-08 -1.0071189e-07 -3.8203768e-07 3.6298062e-07 -384.78927 0 Loop time of 0.142876 on 1 procs for 134 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.78927175 -384.78927175 -384.78927175 Force two-norm initial, final = 1.11228e-05 6.47584e-10 Force max component initial, final = 6.77871e-06 4.59557e-10 Final line search alpha, max atom move = 1 4.59557e-10 Iterations, force evaluations = 134 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12558 | 0.12558 | 0.12558 | 0.0 | 87.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039454 | 0.0039454 | 0.0039454 | 0.0 | 2.76 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.11 Other | | 0.01317 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12297 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12297 -384.78927 -384.78927 0.0021582692 -0.0024927163 0.0034298911 0.0055376327 -384.78927 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: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12297 -384.78927 -384.78927 0.0021582692 -0.0024927163 0.0034298911 0.0055376327 -384.78927 0 12300 -384.78927 -384.78927 -0.00028845184 0.0084979108 -0.025622327 0.016259061 -384.78927 0 12400 -384.78927 -384.78927 -4.3570218e-06 -6.2394652e-06 -3.9234522e-06 -2.9081481e-06 -384.78927 0 12464 -384.78927 -384.78927 4.068062e-08 2.2050811e-08 1.1822674e-07 -1.8235695e-08 -384.78927 0 Loop time of 0.223104 on 1 procs for 167 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789271115 -384.789271115 -384.789271115 Force two-norm initial, final = 1.09999e-05 1.50213e-10 Force max component initial, final = 6.66128e-06 1.42216e-10 Final line search alpha, max atom move = 1 1.42216e-10 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19953 | 0.19953 | 0.19953 | 0.0 | 89.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054376 | 0.0054376 | 0.0054376 | 0.0 | 2.44 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.09 Other | | 0.01791 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12464 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12464 -384.78927 -384.78927 0.0021143578 -0.0024523876 0.0033562173 0.0054392438 -384.78927 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12464 -384.78927 -384.78927 0.0021143578 -0.0024523876 0.0033562173 0.0054392438 -384.78927 0 12500 -384.78927 -384.78927 -7.1455527e-07 -0.00030314078 -7.1514495e-05 0.00037251161 -384.78927 0 12600 -384.78927 -384.78927 2.3088827e-08 3.3515386e-09 1.1611841e-08 5.4303101e-08 -384.78927 0 12657 -384.78927 -384.78927 6.849267e-08 2.3495048e-08 1.1534755e-07 6.663541e-08 -384.78927 0 Loop time of 0.214074 on 1 procs for 193 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789270492 -384.789270492 -384.789270492 Force two-norm initial, final = 1.08777e-05 1.64652e-10 Force max component initial, final = 6.54293e-06 1.38753e-10 Final line search alpha, max atom move = 1 1.38753e-10 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18775 | 0.18775 | 0.18775 | 0.0 | 87.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060191 | 0.0060191 | 0.0060191 | 0.0 | 2.81 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.10 Other | | 0.02006 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12657 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12657 -384.78927 -384.78927 0.0020704226 -0.0024121356 0.0032820411 0.0053413624 -384.78927 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12657 -384.78927 -384.78927 0.0020704226 -0.0024121356 0.0032820411 0.0053413624 -384.78927 0 12700 -384.78927 -384.78927 0.00037170763 0.00045230316 0.0010103562 -0.00034753646 -384.78927 0 12800 -384.78927 -384.78927 3.6673874e-08 2.4399412e-08 5.0723925e-08 3.4898287e-08 -384.78927 0 12805 -384.78927 -384.78927 -3.9784841e-09 -2.3982086e-09 -9.6404063e-09 1.0316252e-10 -384.78927 0 Loop time of 0.153142 on 1 procs for 148 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 = -384.789269879 -384.789269879 -384.789269879 Force two-norm initial, final = 1.07567e-05 2.49993e-11 Force max component initial, final = 6.42518e-06 1.15966e-11 Final line search alpha, max atom move = 1 1.15966e-11 Iterations, force evaluations = 148 296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13484 | 0.13484 | 0.13484 | 0.0 | 88.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042257 | 0.0042257 | 0.0042257 | 0.0 | 2.76 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.03 Modify | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.09 Other | | 0.01389 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12805 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12805 -384.78927 -384.78927 0.0020263162 -0.0023720206 0.0032077434 0.0052432256 -384.78927 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: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12805 -384.78927 -384.78927 0.0020263162 -0.0023720206 0.0032077434 0.0052432256 -384.78927 0 12900 -384.78927 -384.78927 1.2904394e-07 -2.1174023e-07 -4.3619183e-06 4.9607903e-06 -384.78927 0 13000 -384.78927 -384.78927 6.8019266e-09 1.3751683e-08 -7.3870536e-09 1.4041151e-08 -384.78927 0 13031 -384.78927 -384.78927 -2.9912185e-09 1.6948382e-09 -7.6337942e-09 -3.0346995e-09 -384.78927 0 Loop time of 0.244761 on 1 procs for 226 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789269277 -384.789269277 -384.789269277 Force two-norm initial, final = 1.06364e-05 1.05966e-11 Force max component initial, final = 6.30713e-06 9.18278e-12 Final line search alpha, max atom move = 1 9.18278e-12 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.215 | 0.215 | 0.215 | 0.0 | 87.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068731 | 0.0068731 | 0.0068731 | 0.0 | 2.81 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.02 Modify | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.10 Other | | 0.0226 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13031 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13031 -384.78927 -384.78927 0.0019823017 -0.0023318419 0.0031335682 0.0051451789 -384.78927 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13031 -384.78927 -384.78927 0.0019823017 -0.0023318419 0.0031335682 0.0051451789 -384.78927 0 13100 -384.78927 -384.78927 6.0907214e-06 2.7208312e-06 5.9013286e-05 -4.3461953e-05 -384.78927 0 13200 -384.78927 -384.78927 2.1322939e-09 -3.571536e-09 5.4675786e-09 4.5008392e-09 -384.78927 0 13291 -384.78927 -384.78927 2.3266422e-09 -9.438011e-10 2.2790118e-10 7.6958264e-09 -384.78927 0 Loop time of 0.273656 on 1 procs for 260 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789268686 -384.789268686 -384.789268686 Force two-norm initial, final = 1.05172e-05 1.01804e-11 Force max component initial, final = 6.18919e-06 9.25739e-12 Final line search alpha, max atom move = 1 9.25739e-12 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24057 | 0.24057 | 0.24057 | 0.0 | 87.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076928 | 0.0076928 | 0.0076928 | 0.0 | 2.81 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.10 Other | | 0.02507 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13291 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13291 -384.78927 -384.78927 0.0019382981 -0.0022916592 0.0030593994 0.0050471542 -384.78927 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: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13291 -384.78927 -384.78927 0.0019382981 -0.0022916592 0.0030593994 0.0050471542 -384.78927 0 13300 -384.78927 -384.78927 0.0003706445 0.0017043492 -0.001105044 0.00051262827 -384.78927 0 13400 -384.78927 -384.78927 -7.941245e-08 -2.9367986e-07 4.6153463e-07 -4.0609212e-07 -384.78927 0 13471 -384.78927 -384.78927 -4.1997673e-10 -3.2295397e-09 4.4887648e-10 1.520733e-09 -384.78927 0 Loop time of 0.188486 on 1 procs for 180 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789268106 -384.789268106 -384.789268106 Force two-norm initial, final = 1.03991e-05 7.6299e-12 Force max component initial, final = 6.07128e-06 3.88485e-12 Final line search alpha, max atom move = 1 3.88485e-12 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16569 | 0.16569 | 0.16569 | 0.0 | 87.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053856 | 0.0053856 | 0.0053856 | 0.0 | 2.86 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.09 Other | | 0.0172 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13471 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13471 -384.78927 -384.78927 0.0018942869 -0.0022514748 0.0029852236 0.004949112 -384.78927 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13471 -384.78927 -384.78927 0.0018942869 -0.0022514748 0.0029852236 0.004949112 -384.78927 0 13500 -384.78927 -384.78927 0.0016224431 0.001363814 0.0012293199 0.0022741954 -384.78927 0 13600 -384.78927 -384.78927 -6.7007998e-08 -1.050983e-08 -1.6155419e-07 -2.8959972e-08 -384.78927 0 13700 -384.78927 -384.78927 9.0833792e-10 -1.9239332e-08 1.7660526e-08 4.3038197e-09 -384.78927 0 13742 -384.78927 -384.78927 4.0405765e-09 1.2576324e-08 -1.0030684e-09 5.484733e-10 -384.78927 0 Loop time of 0.278175 on 1 procs for 271 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789267536 -384.789267536 -384.789267536 Force two-norm initial, final = 1.02821e-05 1.76688e-11 Force max component initial, final = 5.95334e-06 1.51282e-11 Final line search alpha, max atom move = 1 1.51282e-11 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24487 | 0.24487 | 0.24487 | 0.0 | 88.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007812 | 0.007812 | 0.007812 | 0.0 | 2.81 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.10 Other | | 0.02516 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13742 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13742 -384.78927 -384.78927 0.0018502828 -0.0022112717 0.0029110463 0.0048510739 -384.78927 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13742 -384.78927 -384.78927 0.0018502828 -0.0022112717 0.0029110463 0.0048510739 -384.78927 0 13800 -384.78927 -384.78927 3.8646748e-06 5.3476241e-06 3.2319962e-06 3.0144042e-06 -384.78927 0 13839 -384.78927 -384.78927 5.1480139e-08 3.626509e-07 -6.8038315e-08 -1.4017216e-07 -384.78927 0 Loop time of 0.0925219 on 1 procs for 97 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 = -384.789266978 -384.789266978 -384.789266978 Force two-norm initial, final = 1.01663e-05 1.51379e-09 Force max component initial, final = 5.83541e-06 4.36237e-10 Final line search alpha, max atom move = 1 4.36237e-10 Iterations, force evaluations = 97 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081806 | 0.081806 | 0.081806 | 0.0 | 88.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025344 | 0.0025344 | 0.0025344 | 0.0 | 2.74 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.11 Other | | 0.008062 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13839 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13839 -384.78927 -384.78927 0.0018063219 -0.0021707336 0.0028368035 0.0047528959 -384.78927 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: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13839 -384.78927 -384.78927 0.0018063219 -0.0021707336 0.0028368035 0.0047528959 -384.78927 0 13900 -384.78927 -384.78927 -7.1067815e-07 -1.3053149e-06 -8.5578853e-07 2.9068992e-08 -384.78927 0 13967 -384.78927 -384.78927 -2.5388402e-07 -2.0801916e-07 -2.0668768e-07 -3.4694521e-07 -384.78927 0 Loop time of 0.125703 on 1 procs for 128 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 = -384.789266431 -384.789266431 -384.789266431 Force two-norm initial, final = 1.00514e-05 5.49661e-10 Force max component initial, final = 5.71731e-06 4.17344e-10 Final line search alpha, max atom move = 1 4.17344e-10 Iterations, force evaluations = 128 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11096 | 0.11096 | 0.11096 | 0.0 | 88.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034516 | 0.0034516 | 0.0034516 | 0.0 | 2.75 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.07 Modify | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.11 Other | | 0.01107 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13967 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13967 -384.78927 -384.78927 0.0017620089 -0.0021311152 0.0027624896 0.0046546521 -384.78927 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13967 -384.78927 -384.78927 0.0017620089 -0.0021311152 0.0027624896 0.0046546521 -384.78927 0 14000 -384.78927 -384.78927 6.8744083e-07 -2.3654983e-05 -1.7438736e-06 2.7461179e-05 -384.78927 0 14100 -384.78927 -384.78927 -1.6954155e-07 -1.6443563e-07 -1.4382318e-07 -2.0036585e-07 -384.78927 0 14182 -384.78927 -384.78927 -1.1473732e-08 2.4794953e-09 -2.5412146e-08 -1.1488545e-08 -384.78927 0 Loop time of 0.231774 on 1 procs for 215 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 = -384.789265895 -384.789265895 -384.789265895 Force two-norm initial, final = 9.93787e-06 3.40993e-11 Force max component initial, final = 5.59913e-06 3.05686e-11 Final line search alpha, max atom move = 1 3.05686e-11 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2036 | 0.2036 | 0.2036 | 0.0 | 87.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006516 | 0.006516 | 0.006516 | 0.0 | 2.81 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.10 Other | | 0.02139 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14182 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14182 -384.78927 -384.78927 0.0017182452 -0.0020907115 0.0026884966 0.0045569504 -384.78927 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14182 -384.78927 -384.78927 0.0017182452 -0.0020907115 0.0026884966 0.0045569504 -384.78927 0 14200 -384.78927 -384.78927 0.00022508748 0.00036145378 0.00033279135 -1.8982671e-05 -384.78927 0 14273 -384.78927 -384.78927 -6.9449697e-08 -9.1519115e-08 -6.1938447e-08 -5.489153e-08 -384.78927 0 Loop time of 0.104556 on 1 procs for 91 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 = -384.789265369 -384.789265369 -384.789265369 Force two-norm initial, final = 9.8259e-06 2.1257e-10 Force max component initial, final = 5.48161e-06 1.10089e-10 Final line search alpha, max atom move = 1 1.10089e-10 Iterations, force evaluations = 91 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091553 | 0.091553 | 0.091553 | 0.0 | 87.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029776 | 0.0029776 | 0.0029776 | 0.0 | 2.85 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.10 Other | | 0.009904 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14273 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14273 -384.78926 -384.78926 0.0016741805 -0.002050611 0.0026142862 0.0044588661 -384.78926 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14273 -384.78926 -384.78926 0.0016741805 -0.002050611 0.0026142862 0.0044588661 -384.78926 0 14300 -384.78926 -384.78926 0.0016720821 0.0016973455 0.0016170995 0.0017018015 -384.78926 0 14400 -384.78926 -384.78926 -3.4870063e-09 -1.6039688e-08 3.4048755e-09 2.1737932e-09 -384.78926 0 14440 -384.78926 -384.78926 5.4303008e-09 3.7890867e-09 8.9252224e-10 1.1609294e-08 -384.78926 0 Loop time of 0.172381 on 1 procs for 167 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789264855 -384.789264855 -384.789264855 Force two-norm initial, final = 9.71497e-06 2.08393e-11 Force max component initial, final = 5.36362e-06 1.39649e-11 Final line search alpha, max atom move = 1 1.39649e-11 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15142 | 0.15142 | 0.15142 | 0.0 | 87.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049629 | 0.0049629 | 0.0049629 | 0.0 | 2.88 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.03 Modify | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.10 Other | | 0.01577 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14440 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14440 -384.78926 -384.78926 0.0016302459 -0.0020103205 0.002540175 0.0043608833 -384.78926 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14440 -384.78926 -384.78926 0.0016302459 -0.0020103205 0.002540175 0.0043608833 -384.78926 0 14500 -384.78926 -384.78926 -6.0140697e-05 -0.00010348843 -1.0522347e-05 -6.6411316e-05 -384.78926 0 14600 -384.78926 -384.78926 -7.4328803e-07 -7.4669927e-07 -3.0634095e-07 -1.1768239e-06 -384.78926 0 14700 -384.78926 -384.78926 -1.7039914e-08 1.595478e-08 -2.333929e-08 -4.3735233e-08 -384.78926 0 14731 -384.78926 -384.78926 4.4961952e-09 -8.0151589e-09 1.0425229e-08 1.1078515e-08 -384.78926 0 Loop time of 0.328224 on 1 procs for 291 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789264351 -384.789264351 -384.789264351 Force two-norm initial, final = 9.60545e-06 2.14955e-11 Force max component initial, final = 5.24575e-06 1.33265e-11 Final line search alpha, max atom move = 1 1.33265e-11 Iterations, force evaluations = 291 581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28732 | 0.28732 | 0.28732 | 0.0 | 87.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092258 | 0.0092258 | 0.0092258 | 0.0 | 2.81 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.10 Other | | 0.03128 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14731 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14731 -384.78926 -384.78926 0.0015862392 -0.0019701349 0.0024660119 0.0042628406 -384.78926 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14731 -384.78926 -384.78926 0.0015862392 -0.0019701349 0.0024660119 0.0042628406 -384.78926 0 14800 -384.78926 -384.78926 -3.4631746e-06 -1.2804408e-06 -5.4558944e-06 -3.6531887e-06 -384.78926 0 14900 -384.78926 -384.78926 3.7013005e-08 2.3620992e-08 8.8929185e-09 7.8525105e-08 -384.78926 0 14977 -384.78926 -384.78926 -2.7299244e-09 -4.6468151e-09 1.7284823e-09 -5.2714405e-09 -384.78926 0 Loop time of 0.251266 on 1 procs for 246 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789263858 -384.789263858 -384.789263858 Force two-norm initial, final = 9.49728e-06 9.04995e-12 Force max component initial, final = 5.12782e-06 6.34107e-12 Final line search alpha, max atom move = 1 6.34107e-12 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2212 | 0.2212 | 0.2212 | 0.0 | 88.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070086 | 0.0070086 | 0.0070086 | 0.0 | 2.79 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.11 Other | | 0.02275 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14977 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14977 -384.78926 -384.78926 0.0015422268 -0.0019299326 0.0023918312 0.0041647818 -384.78926 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: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14977 -384.78926 -384.78926 0.0015422268 -0.0019299326 0.0023918312 0.0041647818 -384.78926 0 15000 -384.78926 -384.78926 -0.00057121274 -0.0019536243 -0.0017920108 0.0020319969 -384.78926 0 15084 -384.78926 -384.78926 4.4304407e-09 -5.0185819e-07 6.2850283e-07 -1.1335332e-07 -384.78926 0 Loop time of 0.103891 on 1 procs for 107 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789263377 -384.789263377 -384.789263377 Force two-norm initial, final = 9.39054e-06 9.81027e-10 Force max component initial, final = 5.00986e-06 7.56033e-10 Final line search alpha, max atom move = 1 7.56033e-10 Iterations, force evaluations = 107 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091788 | 0.091788 | 0.091788 | 0.0 | 88.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028796 | 0.0028796 | 0.0028796 | 0.0 | 2.77 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.09 Other | | 0.009117 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15084 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15084 -384.78926 -384.78926 0.001498229 -0.0018902305 0.0023182865 0.0040666309 -384.78926 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15084 -384.78926 -384.78926 0.001498229 -0.0018902305 0.0023182865 0.0040666309 -384.78926 0 15100 -384.78926 -384.78926 0.00022972752 0.0002574659 0.0002072778 0.00022443887 -384.78926 0 15176 -384.78926 -384.78926 1.8339414e-08 1.567038e-06 -4.9252055e-07 -1.0194992e-06 -384.78926 0 Loop time of 0.0936489 on 1 procs for 92 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789262906 -384.789262906 -384.789262906 Force two-norm initial, final = 9.28561e-06 2.7079e-09 Force max component initial, final = 4.8918e-06 1.88501e-09 Final line search alpha, max atom move = 1 1.88501e-09 Iterations, force evaluations = 92 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082528 | 0.082528 | 0.082528 | 0.0 | 88.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025935 | 0.0025935 | 0.0025935 | 0.0 | 2.77 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.09 Other | | 0.008421 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15176 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15176 -384.78926 -384.78926 0.0014542433 -0.0018479553 0.0022430001 0.003967685 -384.78926 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15176 -384.78926 -384.78926 0.0014542433 -0.0018479553 0.0022430001 0.003967685 -384.78926 0 15200 -384.78926 -384.78926 -2.0699149e-06 2.54379e-05 -1.9065077e-05 -1.2582567e-05 -384.78926 0 15275 -384.78926 -384.78926 3.0633832e-06 3.1404557e-06 2.4655116e-06 3.5841823e-06 -384.78926 0 Loop time of 0.0985301 on 1 procs for 99 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789262446 -384.789262446 -384.789262446 Force two-norm initial, final = 9.17971e-06 6.88919e-09 Force max component initial, final = 4.77277e-06 4.31145e-09 Final line search alpha, max atom move = 1 4.31145e-09 Iterations, force evaluations = 99 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086816 | 0.086816 | 0.086816 | 0.0 | 88.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027549 | 0.0027549 | 0.0027549 | 0.0 | 2.80 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.11 Other | | 0.008836 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15275 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15275 -384.78926 -384.78926 0.0014132633 -0.0018062168 0.0021717936 0.0038742132 -384.78926 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15275 -384.78926 -384.78926 0.0014132633 -0.0018062168 0.0021717936 0.0038742132 -384.78926 0 15300 -384.78926 -384.78926 0.0014017695 -0.00024474846 0.0030684237 0.0013816332 -384.78926 0 15400 -384.78926 -384.78926 9.2417648e-08 1.4384761e-07 -1.8997968e-08 1.524033e-07 -384.78926 0 15500 -384.78926 -384.78926 1.2491439e-09 -9.0827388e-09 1.7212934e-08 -4.3827629e-09 -384.78926 0 15513 -384.78926 -384.78926 8.8614702e-09 5.2465597e-09 1.3849185e-08 7.4886663e-09 -384.78926 0 Loop time of 0.253596 on 1 procs for 238 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 = -384.789261997 -384.789261997 -384.789261997 Force two-norm initial, final = 9.08132e-06 2.14762e-11 Force max component initial, final = 4.66033e-06 1.66593e-11 Final line search alpha, max atom move = 1 1.66593e-11 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22275 | 0.22275 | 0.22275 | 0.0 | 87.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071306 | 0.0071306 | 0.0071306 | 0.0 | 2.81 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.10 Other | | 0.02337 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15513 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15513 -384.78926 -384.78926 0.0013661743 -0.0017692076 0.0020951775 0.003772553 -384.78926 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: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15513 -384.78926 -384.78926 0.0013661743 -0.0017692076 0.0020951775 0.003772553 -384.78926 0 15600 -384.78926 -384.78926 1.9437829e-07 2.6316482e-06 1.423661e-06 -3.4721743e-06 -384.78926 0 15678 -384.78926 -384.78926 5.7364629e-09 -1.6855713e-10 8.7168669e-09 8.661079e-09 -384.78926 0 Loop time of 0.176438 on 1 procs for 165 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789261559 -384.789261559 -384.789261559 Force two-norm initial, final = 8.97909e-06 2.00594e-11 Force max component initial, final = 4.53805e-06 1.04856e-11 Final line search alpha, max atom move = 1 1.04856e-11 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15503 | 0.15503 | 0.15503 | 0.0 | 87.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050085 | 0.0050085 | 0.0050085 | 0.0 | 2.84 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.12 Other | | 0.01616 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15678 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15678 -384.78926 -384.78926 0.0013221532 -0.0017290346 0.002021007 0.0036744871 -384.78926 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15678 -384.78926 -384.78926 0.0013221532 -0.0017290346 0.002021007 0.0036744871 -384.78926 0 15700 -384.78926 -384.78926 0.0013149818 -0.00069886561 0.00096377555 0.0036800355 -384.78926 0 15800 -384.78926 -384.78926 -2.8271791e-09 -5.2715574e-10 6.2749878e-08 -7.070426e-08 -384.78926 0 15810 -384.78926 -384.78926 -1.6364837e-09 -1.5942912e-08 -1.4498259e-08 2.5531719e-08 -384.78926 0 Loop time of 0.131711 on 1 procs for 132 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789261132 -384.789261132 -384.789261132 Force two-norm initial, final = 8.88035e-06 5.6266e-11 Force max component initial, final = 4.42008e-06 3.07124e-11 Final line search alpha, max atom move = 1 3.07124e-11 Iterations, force evaluations = 132 264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11609 | 0.11609 | 0.11609 | 0.0 | 88.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036488 | 0.0036488 | 0.0036488 | 0.0 | 2.77 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.04 Modify | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.09 Other | | 0.0118 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15810 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15810 -384.78926 -384.78926 0.0012781585 -0.0016888259 0.0019468214 0.0035764799 -384.78926 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: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15810 -384.78926 -384.78926 0.0012781585 -0.0016888259 0.0019468214 0.0035764799 -384.78926 0 15873 -384.78926 -384.78926 4.7162529e-06 1.2230071e-05 1.795626e-05 -1.6037572e-05 -384.78926 0 Loop time of 0.061167 on 1 procs for 63 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 = -384.789260716 -384.789260716 -384.789260716 Force two-norm initial, final = 8.78337e-06 6.72144e-08 Force max component initial, final = 4.30219e-06 2.15998e-08 Final line search alpha, max atom move = 1 2.15998e-08 Iterations, force evaluations = 63 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053949 | 0.053949 | 0.053949 | 0.0 | 88.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001724 | 0.001724 | 0.001724 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.09 Other | | 0.005438 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15873 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15873 -384.78926 -384.78926 0.0012388892 -0.0016363547 0.00189063 0.0034623924 -384.78926 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15873 -384.78926 -384.78926 0.0012388892 -0.0016363547 0.00189063 0.0034623924 -384.78926 0 15900 -384.78926 -384.78926 0.0004384925 -3.0907309e-05 0.00011295689 0.0012334279 -384.78926 0 16000 -384.78926 -384.78926 -6.1901533e-09 4.0030189e-08 -2.3392271e-08 -3.5208378e-08 -384.78926 0 16016 -384.78926 -384.78926 -7.6982652e-09 -8.7755215e-09 -7.7559056e-09 -6.5633687e-09 -384.78926 0 Loop time of 0.152994 on 1 procs for 143 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 = -384.789260311 -384.789260311 -384.789260311 Force two-norm initial, final = 8.68066e-06 1.84696e-11 Force max component initial, final = 4.16495e-06 1.05562e-11 Final line search alpha, max atom move = 1 1.05562e-11 Iterations, force evaluations = 143 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13438 | 0.13438 | 0.13438 | 0.0 | 87.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043299 | 0.0043299 | 0.0043299 | 0.0 | 2.83 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.03 Modify | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.11 Other | | 0.01408 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16016 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16016 -384.78926 -384.78926 0.0011901774 -0.0016083671 0.0017985015 0.0033803976 -384.78926 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16016 -384.78926 -384.78926 0.0011901774 -0.0016083671 0.0017985015 0.0033803976 -384.78926 0 16098 -384.78926 -384.78926 1.995934e-09 3.1464397e-07 -1.0025887e-07 -2.083973e-07 -384.78926 0 Loop time of 0.0968041 on 1 procs for 82 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -384.789259917 -384.789259917 -384.789259917 Force two-norm initial, final = 8.59495e-06 1.22039e-09 Force max component initial, final = 4.06632e-06 3.78489e-10 Final line search alpha, max atom move = 0.5 1.89244e-10 Iterations, force evaluations = 82 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084786 | 0.084786 | 0.084786 | 0.0 | 87.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027196 | 0.0027196 | 0.0027196 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.10 Other | | 0.009197 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16098 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16098 -384.78926 -384.78926 0.001146199 -0.0015678186 0.0017242461 0.0032821696 -384.78926 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: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16098 -384.78926 -384.78926 0.001146199 -0.0015678186 0.0017242461 0.0032821696 -384.78926 0 16100 -384.78926 -384.78926 0.0033422888 0.012636773 0.0023747867 -0.0049846935 -384.78926 0 16148 -384.78926 -384.78926 -0.00011062454 -0.0001059803 -0.00014477165 -8.1121662e-05 -384.78926 0 Loop time of 0.05005 on 1 procs for 50 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789259533 -384.789259533 -384.789259533 Force two-norm initial, final = 8.50331e-06 2.55099e-07 Force max component initial, final = 3.94816e-06 1.74147e-07 Final line search alpha, max atom move = 1 1.74147e-07 Iterations, force evaluations = 50 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044138 | 0.044138 | 0.044138 | 0.0 | 88.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014071 | 0.0014071 | 0.0014071 | 0.0 | 2.81 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.03 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.11 Other | | 0.004438 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16148 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16148 -384.78926 -384.78926 0.00099158366 -0.001633891 0.0015054132 0.0031032287 -384.78926 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: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16148 -384.78926 -384.78926 0.00099158366 -0.001633891 0.0015054132 0.0031032287 -384.78926 0 16200 -384.78926 -384.78926 1.0915694e-06 0.0001140925 7.6712496e-05 -0.00018753028 -384.78926 0 16246 -384.78926 -384.78926 5.1657568e-09 -2.1516111e-07 3.5633959e-07 -1.2568121e-07 -384.78926 0 Loop time of 0.107876 on 1 procs for 98 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789259161 -384.789259161 -384.789259161 Force two-norm initial, final = 8.35912e-06 7.19292e-10 Force max component initial, final = 3.73291e-06 4.28645e-10 Final line search alpha, max atom move = 1 4.28645e-10 Iterations, force evaluations = 98 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094687 | 0.094687 | 0.094687 | 0.0 | 87.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029829 | 0.0029829 | 0.0029829 | 0.0 | 2.77 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.10 Other | | 0.01007 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16246 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16246 -384.78926 -384.78926 0.0010582241 -0.0014879022 0.001576378 0.0030861965 -384.78926 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16246 -384.78926 -384.78926 0.0010582241 -0.0014879022 0.001576378 0.0030861965 -384.78926 0 16300 -384.78926 -384.78926 -7.3516622e-07 3.1613274e-06 1.2978522e-05 -1.8345348e-05 -384.78926 0 16400 -384.78926 -384.78926 8.8640352e-09 9.2679096e-09 1.2677344e-08 4.646852e-09 -384.78926 0 16500 -384.78926 -384.78926 5.8375631e-09 1.7555339e-08 7.4490257e-09 -7.491675e-09 -384.78926 0 16518 -384.78926 -384.78926 -2.1392462e-10 -2.5554093e-09 -1.2678964e-09 3.1815319e-09 -384.78926 0 Loop time of 0.29589 on 1 procs for 272 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 = -384.7892588 -384.7892588 -384.7892588 Force two-norm initial, final = 8.32714e-06 7.62051e-12 Force max component initial, final = 3.71242e-06 3.8271e-12 Final line search alpha, max atom move = 1 3.8271e-12 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25997 | 0.25997 | 0.25997 | 0.0 | 87.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082111 | 0.0082111 | 0.0082111 | 0.0 | 2.78 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.10 Other | | 0.02732 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16518 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16518 -384.78926 -384.78926 0.0010142355 -0.0014474571 0.0015018591 0.0029883044 -384.78926 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16518 -384.78926 -384.78926 0.0010142355 -0.0014474571 0.0015018591 0.0029883044 -384.78926 0 16600 -384.78926 -384.78926 -9.3400374e-07 -1.0173635e-06 -9.6958117e-07 -8.1506656e-07 -384.78926 0 16700 -384.78926 -384.78926 -5.0437541e-10 1.2812815e-09 4.2886446e-09 -7.0830524e-09 -384.78926 0 16737 -384.78926 -384.78926 -1.4805879e-09 -2.4460488e-09 1.0526252e-09 -3.0483402e-09 -384.78926 0 Loop time of 0.221251 on 1 procs for 219 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789258449 -384.789258449 -384.789258449 Force two-norm initial, final = 8.24198e-06 6.54214e-12 Force max component initial, final = 3.59466e-06 3.66688e-12 Final line search alpha, max atom move = 1 3.66688e-12 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19481 | 0.19481 | 0.19481 | 0.0 | 88.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062306 | 0.0062306 | 0.0062306 | 0.0 | 2.82 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.02 Modify | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.09 Other | | 0.01995 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16737 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16737 -384.78926 -384.78926 0.0009702195 -0.0014072721 0.0014277008 0.0028902298 -384.78926 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: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16737 -384.78926 -384.78926 0.0009702195 -0.0014072721 0.0014277008 0.0028902298 -384.78926 0 16800 -384.78926 -384.78926 8.912425e-08 -1.8688549e-05 2.1979236e-05 -3.0233138e-06 -384.78926 0 16817 -384.78926 -384.78926 -1.1936036e-09 -3.5490638e-07 -2.8807546e-07 6.3940103e-07 -384.78926 0 Loop time of 0.0798521 on 1 procs for 80 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.78925811 -384.78925811 -384.78925811 Force two-norm initial, final = 8.15906e-06 2.0251e-09 Force max component initial, final = 3.47669e-06 7.69143e-10 Final line search alpha, max atom move = 1 7.69143e-10 Iterations, force evaluations = 80 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070479 | 0.070479 | 0.070479 | 0.0 | 88.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022242 | 0.0022242 | 0.0022242 | 0.0 | 2.79 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.11 Other | | 0.007043 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16817 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16817 -384.78926 -384.78926 0.0010458106 -0.0013191114 0.0016175233 0.00283902 -384.78926 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16817 -384.78926 -384.78926 0.0010458106 -0.0013191114 0.0016175233 0.00283902 -384.78926 0 16900 -384.78926 -384.78926 7.3327865e-08 -2.7006875e-06 -4.4645219e-07 3.3671233e-06 -384.78926 0 16966 -384.78926 -384.78926 -4.5537877e-08 -5.5635321e-08 -3.8449563e-08 -4.2528746e-08 -384.78926 0 Loop time of 0.141194 on 1 procs for 149 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 = -384.789257781 -384.789257781 -384.789257781 Force two-norm initial, final = 8.14785e-06 1.02674e-10 Force max component initial, final = 3.41509e-06 6.69243e-11 Final line search alpha, max atom move = 1 6.69243e-11 Iterations, force evaluations = 149 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12471 | 0.12471 | 0.12471 | 0.0 | 88.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039287 | 0.0039287 | 0.0039287 | 0.0 | 2.78 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.09 Other | | 0.01241 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16966 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16966 -384.78926 -384.78926 0.0010282865 -0.001267877 0.0016021776 0.002750559 -384.78926 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16966 -384.78926 -384.78926 0.0010282865 -0.001267877 0.0016021776 0.002750559 -384.78926 0 17000 -384.78926 -384.78926 -1.334782e-05 -1.0312566e-05 3.2571253e-05 -6.2302147e-05 -384.78926 0 17034 -384.78926 -384.78926 3.1891723e-05 3.1714684e-05 3.1699924e-05 3.226056e-05 -384.78926 0 Loop time of 0.0712509 on 1 procs for 68 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 = -384.789257463 -384.789257463 -384.789257463 Force two-norm initial, final = 8.08274e-06 7.60773e-08 Force max component initial, final = 3.30868e-06 3.88066e-08 Final line search alpha, max atom move = 1 3.88066e-08 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062593 | 0.062593 | 0.062593 | 0.0 | 87.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020182 | 0.0020182 | 0.0020182 | 0.0 | 2.83 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.02 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.09 Other | | 0.006558 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17034 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17034 -384.78926 -384.78926 0.0010248336 -0.0011924035 0.0015787391 0.0026881653 -384.78926 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: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17034 -384.78926 -384.78926 0.0010248336 -0.0011924035 0.0015787391 0.0026881653 -384.78926 0 17100 -384.78926 -384.78926 0.00018565355 0.00019401506 0.00017657624 0.00018636936 -384.78926 0 17191 -384.78926 -384.78926 -3.7837064e-10 -5.3090973e-11 1.9586752e-10 -1.2778885e-09 -384.78926 0 Loop time of 0.169015 on 1 procs for 157 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 = -384.789257157 -384.789257157 -384.789257157 Force two-norm initial, final = 8.02483e-06 2.99713e-12 Force max component initial, final = 3.23362e-06 1.53719e-12 Final line search alpha, max atom move = 1 1.53719e-12 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14835 | 0.14835 | 0.14835 | 0.0 | 87.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047517 | 0.0047517 | 0.0047517 | 0.0 | 2.81 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.10 Other | | 0.01572 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17191 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17191 -384.78926 -384.78926 0.00095755147 -0.0011804146 0.0014918625 0.0025612066 -384.78926 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: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17191 -384.78926 -384.78926 0.00095755147 -0.0011804146 0.0014918625 0.0025612066 -384.78926 0 17200 -384.78926 -384.78926 0.0004946967 0.00078335803 0.00015355806 0.00054717402 -384.78926 0 17294 -384.78926 -384.78926 3.6447253e-08 6.8891295e-07 -6.3980161e-07 6.0230423e-08 -384.78926 0 Loop time of 0.12077 on 1 procs for 103 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 = -384.789256861 -384.789256861 -384.789256861 Force two-norm initial, final = 7.93503e-06 1.45309e-09 Force max component initial, final = 3.0809e-06 8.28701e-10 Final line search alpha, max atom move = 1 8.28701e-10 Iterations, force evaluations = 103 206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10562 | 0.10562 | 0.10562 | 0.0 | 87.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034919 | 0.0034919 | 0.0034919 | 0.0 | 2.89 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.11 Other | | 0.0115 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17294 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17294 -384.78926 -384.78926 0.00092219793 -0.0011360219 0.0014360456 0.0024665701 -384.78926 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17294 -384.78926 -384.78926 0.00092219793 -0.0011360219 0.0014360456 0.0024665701 -384.78926 0 17300 -384.78926 -384.78926 -1.3955873e-05 -0.00010108887 -8.4787993e-05 0.00014400924 -384.78926 0 17400 -384.78926 -384.78926 4.0435963e-07 4.0106286e-07 3.9757434e-07 4.1444169e-07 -384.78926 0 17444 -384.78926 -384.78926 1.7421071e-08 7.9517848e-09 2.6930252e-08 1.7381178e-08 -384.78926 0 Loop time of 0.164844 on 1 procs for 150 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 = -384.789256576 -384.789256576 -384.789256576 Force two-norm initial, final = 7.86397e-06 4.66957e-11 Force max component initial, final = 2.96706e-06 3.23947e-11 Final line search alpha, max atom move = 1 3.23947e-11 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14421 | 0.14421 | 0.14421 | 0.0 | 87.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004622 | 0.004622 | 0.004622 | 0.0 | 2.80 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.03 Modify | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.11 Other | | 0.01579 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17444 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17444 -384.78926 -384.78926 0.00088678842 -0.0010929989 0.0013815353 0.0023718289 -384.78926 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: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17444 -384.78926 -384.78926 0.00088678842 -0.0010929989 0.0013815353 0.0023718289 -384.78926 0 17500 -384.78926 -384.78926 0.00029214792 0.00045619516 0.00013158613 0.00028866249 -384.78926 0 17600 -384.78926 -384.78926 2.2240938e-08 8.0668062e-08 -8.579501e-08 7.1849763e-08 -384.78926 0 17671 -384.78926 -384.78926 1.2162729e-09 1.4473972e-09 3.4729204e-09 -1.2714989e-09 -384.78926 0 Loop time of 0.235188 on 1 procs for 227 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 = -384.789256302 -384.789256302 -384.789256302 Force two-norm initial, final = 7.79533e-06 5.73222e-12 Force max component initial, final = 2.8531e-06 4.17761e-12 Final line search alpha, max atom move = 1 4.17761e-12 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20691 | 0.20691 | 0.20691 | 0.0 | 87.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065885 | 0.0065885 | 0.0065885 | 0.0 | 2.80 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.02 Modify | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.10 Other | | 0.0214 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17671 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17671 -384.78926 -384.78926 0.00085139162 -0.0010492928 0.0013263467 0.002277121 -384.78926 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17671 -384.78926 -384.78926 0.00085139162 -0.0010492928 0.0013263467 0.002277121 -384.78926 0 17700 -384.78926 -384.78926 0.00010600604 4.4950393e-05 0.000199551 7.3516719e-05 -384.78926 0 17800 -384.78926 -384.78926 -6.5585806e-08 1.0221319e-07 -3.5242932e-08 -2.6372768e-07 -384.78926 0 17885 -384.78926 -384.78926 -5.1839483e-09 -8.4542639e-12 -9.2636216e-09 -6.2797691e-09 -384.78926 0 Loop time of 0.227918 on 1 procs for 214 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789256039 -384.789256039 -384.789256039 Force two-norm initial, final = 7.72862e-06 1.52646e-11 Force max component initial, final = 2.74805e-06 1.11433e-11 Final line search alpha, max atom move = 1 1.11433e-11 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20048 | 0.20048 | 0.20048 | 0.0 | 87.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064385 | 0.0064385 | 0.0064385 | 0.0 | 2.82 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.11 Other | | 0.02072 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17885 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17885 -384.78926 -384.78926 0.00081600548 -0.0010055779 0.001271167 0.0021824273 -384.78926 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17885 -384.78926 -384.78926 0.00081600548 -0.0010055779 0.001271167 0.0021824273 -384.78926 0 17900 -384.78926 -384.78926 1.5990471e-05 -0.00036043043 0.00045870209 -5.0300246e-05 -384.78926 0 18000 -384.78926 -384.78926 4.8134009e-07 4.6470908e-07 6.6376124e-07 3.1554996e-07 -384.78926 0 18036 -384.78926 -384.78926 -4.0438656e-08 -3.8353881e-08 -3.9312814e-08 -4.3649272e-08 -384.78926 0 Loop time of 0.157103 on 1 procs for 151 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789255787 -384.789255787 -384.789255787 Force two-norm initial, final = 7.66409e-06 8.83437e-11 Force max component initial, final = 2.73711e-06 5.25062e-11 Final line search alpha, max atom move = 1 5.25062e-11 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13823 | 0.13823 | 0.13823 | 0.0 | 87.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004452 | 0.004452 | 0.004452 | 0.0 | 2.83 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.03 Modify | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.10 Other | | 0.01421 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18036 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18036 -384.78926 -384.78926 0.00078058786 -0.00096190263 0.0012159671 0.0020876991 -384.78926 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: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18036 -384.78926 -384.78926 0.00078058786 -0.00096190263 0.0012159671 0.0020876991 -384.78926 0 18100 -384.78926 -384.78926 -1.5389397e-06 7.4045151e-05 -3.3926416e-05 -4.4735555e-05 -384.78926 0 18200 -384.78926 -384.78926 8.4273687e-09 -1.5178823e-09 3.2295022e-09 2.3570486e-08 -384.78926 0 18263 -384.78926 -384.78926 -1.5008318e-09 -2.8598156e-09 7.7608507e-10 -2.4187648e-09 -384.78926 0 Loop time of 0.239125 on 1 procs for 227 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 = -384.789255546 -384.789255546 -384.789255546 Force two-norm initial, final = 7.60177e-06 5.00215e-12 Force max component initial, final = 2.72616e-06 3.4401e-12 Final line search alpha, max atom move = 1 3.4401e-12 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21025 | 0.21025 | 0.21025 | 0.0 | 87.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068023 | 0.0068023 | 0.0068023 | 0.0 | 2.84 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.10 Other | | 0.02179 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18263 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18263 -384.78926 -384.78926 0.00074523708 -0.00091815628 0.0011608356 0.0019930319 -384.78926 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18263 -384.78926 -384.78926 0.00074523708 -0.00091815628 0.0011608356 0.0019930319 -384.78926 0 18300 -384.78926 -384.78926 5.140896e-06 3.1030552e-06 2.9575613e-05 -1.725598e-05 -384.78926 0 18400 -384.78926 -384.78926 -5.5700253e-08 2.0202216e-07 -4.2812523e-07 5.9002304e-08 -384.78926 0 18500 -384.78926 -384.78926 -1.4477036e-08 5.3347318e-10 -4.7729197e-08 3.7646162e-09 -384.78926 0 18530 -384.78926 -384.78926 -7.6601834e-09 -8.9799456e-09 -7.5888302e-09 -6.4117743e-09 -384.78926 0 Loop time of 0.277271 on 1 procs for 267 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 = -384.789255316 -384.789255316 -384.789255316 Force two-norm initial, final = 7.54177e-06 1.78302e-11 Force max component initial, final = 2.71522e-06 1.08021e-11 Final line search alpha, max atom move = 1 1.08021e-11 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24387 | 0.24387 | 0.24387 | 0.0 | 87.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078781 | 0.0078781 | 0.0078781 | 0.0 | 2.84 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.10 Other | | 0.0252 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18530 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18530 -384.78926 -384.78926 0.00070985218 -0.00087444556 0.001105662 0.0018983401 -384.78926 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18530 -384.78926 -384.78926 0.00070985218 -0.00087444556 0.001105662 0.0018983401 -384.78926 0 18600 -384.78926 -384.78926 -2.5811324e-06 -2.6056772e-06 -3.4255823e-06 -1.7121376e-06 -384.78926 0 18675 -384.78926 -384.78926 1.7832659e-08 -2.5177305e-08 3.33113e-08 4.5363982e-08 -384.78926 0 Loop time of 0.167467 on 1 procs for 145 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789255097 -384.789255097 -384.789255097 Force two-norm initial, final = 7.48409e-06 8.06075e-11 Force max component initial, final = 2.70428e-06 5.45688e-11 Final line search alpha, max atom move = 1 5.45688e-11 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1466 | 0.1466 | 0.1466 | 0.0 | 87.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047741 | 0.0047741 | 0.0047741 | 0.0 | 2.85 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.11 Other | | 0.01589 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18675 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18675 -384.78925 -384.78925 0.00067450026 -0.00083074404 0.0010505385 0.0018037063 -384.78925 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18675 -384.78925 -384.78925 0.00067450026 -0.00083074404 0.0010505385 0.0018037063 -384.78925 0 18700 -384.78925 -384.78925 5.22561e-05 0.00027695201 -0.00032421686 0.00020403316 -384.78925 0 18800 -384.78925 -384.78925 3.1824394e-10 9.8743009e-10 4.1319161e-09 -4.1646144e-09 -384.78925 0 18829 -384.78925 -384.78925 -3.6051715e-09 -2.4516251e-09 -3.2965526e-09 -5.0673366e-09 -384.78925 0 Loop time of 0.162067 on 1 procs for 154 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789254888 -384.789254888 -384.789254888 Force two-norm initial, final = 7.42884e-06 8.11961e-12 Force max component initial, final = 2.69334e-06 6.09556e-12 Final line search alpha, max atom move = 1 6.09556e-12 Iterations, force evaluations = 154 308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14131 | 0.14131 | 0.14131 | 0.0 | 87.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045884 | 0.0045884 | 0.0045884 | 0.0 | 2.83 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.10 Other | | 0.01596 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18829 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18829 -384.78925 -384.78925 0.00063909772 -0.00078700778 0.00099533538 0.0017089656 -384.78925 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18829 -384.78925 -384.78925 0.00063909772 -0.00078700778 0.00099533538 0.0017089656 -384.78925 0 18900 -384.78925 -384.78925 1.7712136e-05 2.2157176e-05 1.2695402e-05 1.828383e-05 -384.78925 0 18973 -384.78925 -384.78925 -3.4902842e-09 -1.3996694e-08 -9.9320822e-09 1.3457924e-08 -384.78925 0 Loop time of 0.138617 on 1 procs for 144 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789254691 -384.789254691 -384.789254691 Force two-norm initial, final = 7.37598e-06 2.84105e-11 Force max component initial, final = 2.68239e-06 1.68368e-11 Final line search alpha, max atom move = 1 1.68368e-11 Iterations, force evaluations = 144 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12221 | 0.12221 | 0.12221 | 0.0 | 88.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038435 | 0.0038435 | 0.0038435 | 0.0 | 2.77 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.09 Other | | 0.01242 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18973 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18973 -384.78925 -384.78925 0.00060366993 -0.00074337867 0.0009401621 0.0016142263 -384.78925 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18973 -384.78925 -384.78925 0.00060366993 -0.00074337867 0.0009401621 0.0016142263 -384.78925 0 19000 -384.78925 -384.78925 0.000853145 0.0013642527 0.00083563144 0.00035955089 -384.78925 0 19100 -384.78925 -384.78925 1.4247752e-08 1.3792872e-08 1.3839589e-08 1.5110794e-08 -384.78925 0 19151 -384.78925 -384.78925 2.393962e-08 1.8980592e-08 -3.0605675e-08 8.3443943e-08 -384.78925 0 Loop time of 0.194942 on 1 procs for 178 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 = -384.789254505 -384.789254505 -384.789254505 Force two-norm initial, final = 7.32566e-06 1.09573e-10 Force max component initial, final = 2.67145e-06 1.00376e-10 Final line search alpha, max atom move = 1 1.00376e-10 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17094 | 0.17094 | 0.17094 | 0.0 | 87.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055001 | 0.0055001 | 0.0055001 | 0.0 | 2.82 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.04 Modify | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.11 Other | | 0.01821 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19151 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19151 -384.78925 -384.78925 0.00056840412 -0.00069965961 0.00088528813 0.0015195838 -384.78925 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19151 -384.78925 -384.78925 0.00056840412 -0.00069965961 0.00088528813 0.0015195838 -384.78925 0 19200 -384.78925 -384.78925 0.00011075952 0.00023438671 0.00018245231 -8.4560449e-05 -384.78925 0 19206 -384.78925 -384.78925 1.0105105e-06 -6.4269432e-05 -4.4235829e-05 0.00011153679 -384.78925 0 Loop time of 0.0550261 on 1 procs for 55 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789254329 -384.789254329 -384.789254329 Force two-norm initial, final = 7.27798e-06 1.66835e-07 Force max component initial, final = 2.66052e-06 1.34169e-07 Final line search alpha, max atom move = 1 1.34169e-07 Iterations, force evaluations = 55 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04856 | 0.04856 | 0.04856 | 0.0 | 88.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001529 | 0.001529 | 0.001529 | 0.0 | 2.78 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.10 Other | | 0.004863 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19206 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19206 -384.78925 -384.78925 0.0005340506 -0.00072022544 0.00078601751 0.0015363597 -384.78925 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: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19206 -384.78925 -384.78925 0.0005340506 -0.00072022544 0.00078601751 0.0015363597 -384.78925 0 19300 -384.78925 -384.78925 1.0254732e-08 -3.9617038e-07 3.3018785e-08 3.9391579e-07 -384.78925 0 19348 -384.78925 -384.78925 -9.4831463e-10 -3.2116715e-08 6.6395574e-09 2.2632213e-08 -384.78925 0 Loop time of 0.151202 on 1 procs for 142 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789254165 -384.789254165 -384.789254165 Force two-norm initial, final = 7.2698e-06 6.3014e-11 Force max component initial, final = 2.65062e-06 3.86336e-11 Final line search alpha, max atom move = 1 3.86336e-11 Iterations, force evaluations = 142 284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13265 | 0.13265 | 0.13265 | 0.0 | 87.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043173 | 0.0043173 | 0.0043173 | 0.0 | 2.86 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.11 Other | | 0.01405 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19348 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19348 -384.78925 -384.78925 0.00049765663 -0.00061226593 0.00077506479 0.001330171 -384.78925 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: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19348 -384.78925 -384.78925 0.00049765663 -0.00061226593 0.00077506479 0.001330171 -384.78925 0 19400 -384.78925 -384.78925 0.00021703816 0.00013932491 0.00029742404 0.00021436552 -384.78925 0 19499 -384.78925 -384.78925 2.3493702e-10 6.0724417e-10 1.6734652e-09 -1.5758983e-09 -384.78925 0 Loop time of 0.164829 on 1 procs for 151 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 = -384.789254011 -384.789254011 -384.789254011 Force two-norm initial, final = 7.19028e-06 3.68878e-12 Force max component initial, final = 2.63864e-06 2.01303e-12 Final line search alpha, max atom move = 1 2.01303e-12 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14471 | 0.14471 | 0.14471 | 0.0 | 87.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045888 | 0.0045888 | 0.0045888 | 0.0 | 2.78 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.10 Other | | 0.01533 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19499 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19499 -384.78925 -384.78925 0.00046227404 -0.00056851198 0.00071986447 0.0012354696 -384.78925 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: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19499 -384.78925 -384.78925 0.00046227404 -0.00056851198 0.00071986447 0.0012354696 -384.78925 0 19500 -384.78925 -384.78925 -0.013696045 -0.0068701034 -0.014370855 -0.019847178 -384.78925 0 19600 -384.78925 -384.78925 -4.0417915e-07 -3.8215303e-07 -4.8102337e-07 -3.4936105e-07 -384.78925 0 19681 -384.78925 -384.78925 -3.4957177e-09 5.2163092e-10 7.7935199e-09 -1.8802304e-08 -384.78925 0 Loop time of 0.192709 on 1 procs for 182 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789253868 -384.789253868 -384.789253868 Force two-norm initial, final = 7.15042e-06 2.6343e-11 Force max component initial, final = 2.6277e-06 2.26175e-11 Final line search alpha, max atom move = 1 2.26175e-11 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16944 | 0.16944 | 0.16944 | 0.0 | 87.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054913 | 0.0054913 | 0.0054913 | 0.0 | 2.85 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.03 Modify | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.10 Other | | 0.01753 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19681 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19681 -384.78925 -384.78925 0.00042688567 -0.00052479065 0.00066467496 0.0011407727 -384.78925 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: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19681 -384.78925 -384.78925 0.00042688567 -0.00052479065 0.00066467496 0.0011407727 -384.78925 0 19700 -384.78925 -384.78925 -2.1453458e-05 -0.00094496673 0.0024013663 -0.0015207599 -384.78925 0 19800 -384.78925 -384.78925 9.8412738e-08 2.4301361e-07 -5.141159e-08 1.0363619e-07 -384.78925 0 19831 -384.78925 -384.78925 4.0868534e-09 6.6166793e-09 1.378365e-09 4.2655159e-09 -384.78925 0 Loop time of 0.166043 on 1 procs for 150 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789253736 -384.789253736 -384.789253736 Force two-norm initial, final = 7.11331e-06 1.08294e-11 Force max component initial, final = 2.61675e-06 7.95928e-12 Final line search alpha, max atom move = 1 7.95928e-12 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14574 | 0.14574 | 0.14574 | 0.0 | 87.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046594 | 0.0046594 | 0.0046594 | 0.0 | 2.81 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.10 Other | | 0.01543 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19831 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19831 -384.78925 -384.78925 0.00039150326 -0.00048106779 0.00060946621 0.0010461114 -384.78925 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19831 -384.78925 -384.78925 0.00039150326 -0.00048106779 0.00060946621 0.0010461114 -384.78925 0 19900 -384.78925 -384.78925 2.400017e-06 5.068239e-06 4.6352988e-06 -2.5034869e-06 -384.78925 0 20000 -384.78925 -384.78925 1.2957678e-08 9.7153155e-09 1.0198988e-08 1.8958732e-08 -384.78925 0 20090 -384.78925 -384.78925 -7.2979665e-10 -1.5999469e-09 -7.748984e-10 1.854553e-10 -384.78925 0 Loop time of 0.294343 on 1 procs for 259 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789253616 -384.789253616 -384.789253616 Force two-norm initial, final = 7.079e-06 2.82572e-12 Force max component initial, final = 2.60581e-06 1.92459e-12 Final line search alpha, max atom move = 1 1.92459e-12 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25777 | 0.25777 | 0.25777 | 0.0 | 87.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083363 | 0.0083363 | 0.0083363 | 0.0 | 2.83 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.09 Other | | 0.02793 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20090 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20090 -384.78925 -384.78925 0.00035610626 -0.00043736153 0.00055425937 0.00095142095 -384.78925 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20090 -384.78925 -384.78925 0.00035610626 -0.00043736153 0.00055425937 0.00095142095 -384.78925 0 20100 -384.78925 -384.78925 0.00030329088 0.00032203066 0.00027120788 0.00031663408 -384.78925 0 20200 -384.78925 -384.78925 1.3464828e-06 1.7521328e-06 9.4867393e-07 1.3386416e-06 -384.78925 0 20254 -384.78925 -384.78925 1.2927935e-07 1.6837208e-07 1.2636454e-07 9.3101421e-08 -384.78925 0 Loop time of 0.17695 on 1 procs for 164 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 = -384.789253506 -384.789253506 -384.789253506 Force two-norm initial, final = 7.04752e-06 2.77488e-10 Force max component initial, final = 2.59486e-06 2.02537e-10 Final line search alpha, max atom move = 1 2.02537e-10 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15552 | 0.15552 | 0.15552 | 0.0 | 87.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049937 | 0.0049937 | 0.0049937 | 0.0 | 2.82 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.09 Other | | 0.01623 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20254 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20254 -384.78925 -384.78925 0.00032084822 -0.00039347472 0.00049918795 0.00085683143 -384.78925 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20254 -384.78925 -384.78925 0.00032084822 -0.00039347472 0.00049918795 0.00085683143 -384.78925 0 20300 -384.78925 -384.78925 4.0237543e-07 6.3738008e-06 3.6677401e-06 -8.8344146e-06 -384.78925 0 20400 -384.78925 -384.78925 -5.6482732e-10 -5.4585563e-09 5.8822898e-11 3.7052515e-09 -384.78925 0 20472 -384.78925 -384.78925 7.2946196e-10 -3.6950388e-11 2.4263803e-09 -2.0104404e-10 -384.78925 0 Loop time of 0.205206 on 1 procs for 218 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789253407 -384.789253407 -384.789253407 Force two-norm initial, final = 7.01891e-06 3.49868e-12 Force max component initial, final = 2.58392e-06 2.91872e-12 Final line search alpha, max atom move = 1 2.91872e-12 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18128 | 0.18128 | 0.18128 | 0.0 | 88.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056729 | 0.0056729 | 0.0056729 | 0.0 | 2.76 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.10 Other | | 0.01802 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20472 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20472 -384.78925 -384.78925 0.00028526556 -0.0003500267 0.00044386578 0.00076195761 -384.78925 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20472 -384.78925 -384.78925 0.00028526556 -0.0003500267 0.00044386578 0.00076195761 -384.78925 0 20500 -384.78925 -384.78925 -0.0021795769 -0.0016131775 -0.003346437 -0.0015791161 -384.78925 0 20600 -384.78925 -384.78925 3.1770474e-09 -2.1486838e-08 3.2459043e-08 -1.4410625e-09 -384.78925 0 20681 -384.78925 -384.78925 3.5658343e-10 4.9183793e-09 -4.6389398e-09 7.9031082e-10 -384.78925 0 Loop time of 0.216912 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 = -384.789253319 -384.789253319 -384.789253319 Force two-norm initial, final = 6.99313e-06 1.14051e-11 Force max component initial, final = 2.57295e-06 5.91637e-12 Final line search alpha, max atom move = 1 5.91637e-12 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19078 | 0.19078 | 0.19078 | 0.0 | 87.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061181 | 0.0061181 | 0.0061181 | 0.0 | 2.82 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.10 Other | | 0.01975 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20681 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20681 -384.78925 -384.78925 0.0002498014 -0.00030641732 0.00038865476 0.00066716676 -384.78925 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: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20681 -384.78925 -384.78925 0.0002498014 -0.00030641732 0.00038865476 0.00066716676 -384.78925 0 20700 -384.78925 -384.78925 -2.6649218e-06 -6.0516404e-05 9.0735203e-05 -3.8213564e-05 -384.78925 0 20800 -384.78925 -384.78925 -5.6332638e-09 -2.5841435e-08 3.6299008e-08 -2.7357365e-08 -384.78925 0 20831 -384.78925 -384.78925 1.1316174e-09 9.659311e-10 1.3401997e-09 1.0887214e-09 -384.78925 0 Loop time of 0.157335 on 1 procs for 150 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789253242 -384.789253242 -384.789253242 Force two-norm initial, final = 6.97029e-06 4.80565e-12 Force max component initial, final = 2.56197e-06 1.61214e-12 Final line search alpha, max atom move = 1 1.61214e-12 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13839 | 0.13839 | 0.13839 | 0.0 | 87.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043957 | 0.0043957 | 0.0043957 | 0.0 | 2.79 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.03 Modify | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.09 Other | | 0.01436 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20831 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20831 -384.78925 -384.78925 0.00021438457 -0.00026274339 0.00033345434 0.00057244276 -384.78925 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20831 -384.78925 -384.78925 0.00021438457 -0.00026274339 0.00033345434 0.00057244276 -384.78925 0 20900 -384.78925 -384.78925 -6.2003557e-08 1.360108e-06 -1.6966765e-06 1.5055782e-07 -384.78925 0 20984 -384.78925 -384.78925 3.9931788e-10 3.9075412e-10 -4.4565713e-11 8.5176524e-10 -384.78925 0 Loop time of 0.161727 on 1 procs for 153 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 = -384.789253176 -384.789253176 -384.789253176 Force two-norm initial, final = 6.95045e-06 2.54822e-12 Force max component initial, final = 2.55102e-06 1.0246e-12 Final line search alpha, max atom move = 1 1.0246e-12 Iterations, force evaluations = 153 306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14213 | 0.14213 | 0.14213 | 0.0 | 87.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045736 | 0.0045736 | 0.0045736 | 0.0 | 2.83 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.02 Modify | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.10 Other | | 0.01482 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20984 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20984 -384.78925 -384.78925 0.00017898689 -0.00021903741 0.00027825367 0.00047774441 -384.78925 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20984 -384.78925 -384.78925 0.00017898689 -0.00021903741 0.00027825367 0.00047774441 -384.78925 0 21000 -384.78925 -384.78925 3.0016066e-06 0.00030517614 0.00010903296 -0.00040520428 -384.78925 0 21100 -384.78925 -384.78925 1.4453675e-09 -2.0759618e-08 7.3973314e-08 -4.8877593e-08 -384.78925 0 21128 -384.78925 -384.78925 9.9604533e-08 7.5255904e-08 8.5864514e-08 1.3769318e-07 -384.78925 0 Loop time of 0.144759 on 1 procs for 144 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 = -384.78925312 -384.78925312 -384.78925312 Force two-norm initial, final = 6.93361e-06 2.15909e-10 Force max component initial, final = 2.54007e-06 1.65633e-10 Final line search alpha, max atom move = 1 1.65633e-10 Iterations, force evaluations = 144 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12747 | 0.12747 | 0.12747 | 0.0 | 88.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040405 | 0.0040405 | 0.0040405 | 0.0 | 2.79 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.03 Modify | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.09 Other | | 0.01307 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21128 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21128 -384.78925 -384.78925 0.00014368833 -0.00017525734 0.00022314023 0.0003831821 -384.78925 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21128 -384.78925 -384.78925 0.00014368833 -0.00017525734 0.00022314023 0.0003831821 -384.78925 0 21200 -384.78925 -384.78925 1.0780165e-07 4.6139457e-07 -5.8980927e-07 4.5181964e-07 -384.78925 0 21300 -384.78925 -384.78925 1.6067783e-08 2.4363156e-08 1.3915697e-08 9.9244979e-09 -384.78925 0 Loop time of 0.181481 on 1 procs for 172 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789253076 -384.789253076 -384.789253076 Force two-norm initial, final = 6.91979e-06 3.6311e-11 Force max component initial, final = 2.52912e-06 2.93067e-11 Final line search alpha, max atom move = 1 2.93067e-11 Iterations, force evaluations = 172 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15958 | 0.15958 | 0.15958 | 0.0 | 87.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051277 | 0.0051277 | 0.0051277 | 0.0 | 2.83 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.10 Other | | 0.01656 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21300 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21300 -384.78925 -384.78925 0.00010820761 -0.00013160141 0.00016786908 0.00028835517 -384.78925 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: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21300 -384.78925 -384.78925 0.00010820761 -0.00013160141 0.00016786908 0.00028835517 -384.78925 0 21351 -384.78925 -384.78925 -9.9301166e-06 1.3837823e-05 3.7820981e-05 -8.1449154e-05 -384.78925 0 Loop time of 0.0526888 on 1 procs for 51 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 = -384.789253043 -384.789253043 -384.789253043 Force two-norm initial, final = 6.90897e-06 1.10265e-07 Force max component initial, final = 2.51816e-06 9.79761e-08 Final line search alpha, max atom move = 1 9.79761e-08 Iterations, force evaluations = 51 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046312 | 0.046312 | 0.046312 | 0.0 | 87.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015128 | 0.0015128 | 0.0015128 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.09 Other | | 0.004819 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21351 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21351 -384.78925 -384.78925 6.2866383e-05 -7.4075748e-05 0.0001504774 0.0001121975 -384.78925 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: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21351 -384.78925 -384.78925 6.2866383e-05 -7.4075748e-05 0.0001504774 0.0001121975 -384.78925 0 21400 -384.78925 -384.78925 -1.9692244e-07 -6.4018387e-06 -1.1811586e-05 1.7622658e-05 -384.78925 0 21436 -384.78925 -384.78925 -5.0573339e-09 1.7097757e-07 1.4091283e-07 -3.2706241e-07 -384.78925 0 Loop time of 0.0905561 on 1 procs for 85 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.78925302 -384.78925302 -384.78925302 Force two-norm initial, final = 6.89977e-06 9.12822e-10 Force max component initial, final = 2.50732e-06 3.93427e-10 Final line search alpha, max atom move = 1 3.93427e-10 Iterations, force evaluations = 85 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079438 | 0.079438 | 0.079438 | 0.0 | 87.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025549 | 0.0025549 | 0.0025549 | 0.0 | 2.82 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.09 Other | | 0.008455 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21436 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21436 -384.78925 -384.78925 3.7396347e-05 -4.4030313e-05 5.759848e-05 9.8620874e-05 -384.78925 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21436 -384.78925 -384.78925 3.7396347e-05 -4.4030313e-05 5.759848e-05 9.8620874e-05 -384.78925 0 21500 -384.78925 -384.78925 6.5758297e-07 -3.7817885e-06 5.8108651e-06 -5.6327702e-08 -384.78925 0 21600 -384.78925 -384.78925 2.434248e-08 3.1331591e-08 9.5003307e-09 3.2195519e-08 -384.78925 0 21677 -384.78925 -384.78925 -2.2246662e-09 -6.2655146e-09 -5.8666732e-09 5.4581892e-09 -384.78925 0 Loop time of 0.246939 on 1 procs for 241 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 = -384.789253009 -384.789253009 -384.789253009 Force two-norm initial, final = 6.89618e-06 1.26106e-11 Force max component initial, final = 2.49619e-06 7.53686e-12 Final line search alpha, max atom move = 1 7.53686e-12 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21732 | 0.21732 | 0.21732 | 0.0 | 88.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068567 | 0.0068567 | 0.0068567 | 0.0 | 2.78 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.10 Other | | 0.02243 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21677 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21677 -384.78925 -384.78925 2.0041525e-06 -4.9529964e-07 2.2529433e-06 4.2548139e-06 -384.78925 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: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21677 -384.78925 -384.78925 2.0041525e-06 -4.9529964e-07 2.2529433e-06 4.2548139e-06 -384.78925 0 21700 -384.78925 -384.78925 -9.7588006e-05 -2.2561929e-05 -0.00013577679 -0.0001344253 -384.78925 0 21800 -384.78925 -384.78925 4.5952837e-08 -1.1094173e-07 2.1102772e-07 3.7772518e-08 -384.78925 0 21900 -384.78925 -384.78925 1.1839728e-08 9.465306e-09 1.863058e-08 7.4232969e-09 -384.78925 0 21919 -384.78925 -384.78925 -4.1305232e-09 -5.6175896e-09 3.3943018e-09 -1.0168282e-08 -384.78925 0 Loop time of 0.260509 on 1 procs for 242 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789253008 -384.789253008 -384.789253008 Force two-norm initial, final = 6.89485e-06 1.4743e-11 Force max component initial, final = 2.48531e-06 1.22315e-11 Final line search alpha, max atom move = 1 1.22315e-11 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22873 | 0.22873 | 0.22873 | 0.0 | 87.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073707 | 0.0073707 | 0.0073707 | 0.0 | 2.83 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.10 Other | | 0.02409 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:24 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 ***********************************************************